From f4e9c91dfe0219718a53cc1211727117c30f1d4d Mon Sep 17 00:00:00 2001 From: Abel Carreras Date: Mon, 28 Feb 2022 14:35:59 +0100 Subject: [PATCH] Updated tests due to parser update --- pyqchem/test.py | 2 + tests/Eth00_ras22.yaml | 752 ++++++++++++++++++++++++++++--- tests/Eth00_ras44.yaml | 622 +++++++++++++++++++++++--- tests/Eth00_ras66.yaml | 630 +++++++++++++++++++++++--- tests/Eth90_ras22.yaml | 666 ++++++++++++++++++++++++---- tests/Eth90_ras44.yaml | 810 ++++++++++++++++++++++++++++++---- tests/Eth90_ras66.yaml | 652 +++++++++++++++++++++++---- tests/EthDist_ras22.yaml | 632 +++++++++++++++++++++++--- tests/EthDist_ras44.yaml | 804 +++++++++++++++++++++++++++++---- tests/EthDist_ras66.yaml | 652 +++++++++++++++++++++++---- tests/HydrogenTest_rasci.yaml | 22 +- tests/HydrogenTest_srdft.yaml | 30 +- tests/WaterTest_rasci.yaml | 716 ++++++++++++++++++++---------- tests/WaterTest_srdft.yaml | 488 ++++++++++++++++++-- tests/test_data.db | Bin 4214784 -> 4218880 bytes 15 files changed, 6563 insertions(+), 915 deletions(-) diff --git a/pyqchem/test.py b/pyqchem/test.py index 283af2c..ce218bc 100644 --- a/pyqchem/test.py +++ b/pyqchem/test.py @@ -7,6 +7,8 @@ def trunc_dictionary_list(dic_data, decimal): def round_float(num): if isinstance(num, float): return int(num * 10**decimal) + elif isinstance(num, complex): + return int(abs(num) * 10**decimal) else: return num diff --git a/tests/Eth00_ras22.yaml b/tests/Eth00_ras22.yaml index 8866556..2bfbeb5 100644 --- a/tests/Eth00_ras22.yaml +++ b/tests/Eth00_ras22.yaml @@ -109,7 +109,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: 0.97723329605467 + amplitude: 0.97723329605466 beta: '10' hole: '' occupations: @@ -229,7 +229,7 @@ excited_states: excitation_energy_units: eV multiplicity: '0.0000' oscillator_strength: null - total_energy: -78.06602454107 + total_energy: -78.066024541071 total_energy_units: au transition_moment: null - configurations: @@ -686,7 +686,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: -0.68904848347276 + amplitude: 0.68904848347275 beta: '11' hole: '7' occupations: @@ -794,7 +794,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: 0.68904848347273 + amplitude: -0.68904848347274 beta: '10' hole: '7' occupations: @@ -1030,7 +1030,7 @@ excited_states: - 0 part: '11' - alpha: '10' - amplitude: 0.17213907232524 + amplitude: 0.17213907232523 beta: '00' hole: '' occupations: @@ -1354,7 +1354,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: 0.66521057773373 + amplitude: -0.66521057773374 beta: '11' hole: '7' occupations: @@ -1462,7 +1462,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: 0.66521057773376 + amplitude: -0.66521057773376 beta: '10' hole: '7' occupations: @@ -1590,7 +1590,7 @@ excited_states: - 0.0 - configurations: - alpha: '00' - amplitude: -0.69363903297739 + amplitude: -0.6936390329774 beta: '10' hole: '' occupations: @@ -2286,11 +2286,11 @@ excited_states: - 0.0 - 0.0 dipole_moment_units: ua - excitation_energy: 10.488683972607 + excitation_energy: 10.488683972608 excitation_energy_units: eV multiplicity: '0.0000' oscillator_strength: 0.604822 - total_energy: -77.680572489433 + total_energy: -77.680572489434 total_energy_units: au transition_moment: - 1.5342 @@ -2300,337 +2300,985 @@ interstate_properties: ? !!python/tuple - 1 - 2 - : gamma_anti_sym: 0.544209 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.544209 gamma_sym: 0.837441 gamma_total: 0.998734 + spin_matrices: + - &id001 + - - 0.0 + - *id001 + - *id001 state_a: 1 state_b: 2 ? !!python/tuple - 1 - 3 - : gamma_anti_sym: 0.677576 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.677576 gamma_sym: 0.677576 gamma_total: 0.958238 + spin_matrices: + - &id002 + - - 0.0 + - *id002 + - *id002 state_a: 1 state_b: 3 ? !!python/tuple - 1 - 4 - : gamma_anti_sym: 0.672655 + : angular_momentum: + - !!python/complex '1.4237597j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.672655 gamma_sym: 0.672655 gamma_total: 0.951279 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 1 state_b: 4 ? !!python/tuple - 1 - 5 - : gamma_anti_sym: 0.68302 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.68302 gamma_sym: 0.68302 gamma_total: 0.965936 + spin_matrices: + - &id003 + - - 0.0 + - *id003 + - *id003 state_a: 1 state_b: 5 ? !!python/tuple - 1 - 6 - : gamma_anti_sym: 0.686066 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.686066 gamma_sym: 0.686066 gamma_total: 0.970244 + spin_matrices: + - &id004 + - - 0.0 + - *id004 + - *id004 state_a: 1 state_b: 6 ? !!python/tuple - 1 - 7 - : gamma_anti_sym: 0.828056 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.828056 gamma_sym: 0.553688 gamma_total: 0.996116 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 1 state_b: 7 ? !!python/tuple - 2 - 1 - : gamma_anti_sym: 0.544209 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.544209 gamma_sym: 0.837441 gamma_total: 0.998734 + spin_matrices: + - &id005 + - - 0.0 + - *id005 + - *id005 state_a: 2 state_b: 1 ? !!python/tuple - 2 - 3 - : gamma_anti_sym: 0.494443 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.494443 gamma_sym: 0.494443 gamma_total: 0.699248 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 2 state_b: 3 ? !!python/tuple - 2 - 4 - : gamma_anti_sym: 0.494682 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.494682 gamma_sym: 0.494682 gamma_total: 0.699586 + spin_matrices: + - &id006 + - - 0.0 + - *id006 + - *id006 state_a: 2 state_b: 4 ? !!python/tuple - 2 - 5 - : gamma_anti_sym: 0.498999 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.354729985j' + - !!python/complex '0.0' + gamma_anti_sym: 0.498999 gamma_sym: 0.498999 gamma_total: 0.705691 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 2 state_b: 5 ? !!python/tuple - 2 - 6 - : gamma_anti_sym: 0.499014 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499014 gamma_sym: 0.499014 gamma_total: 0.705713 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 2 state_b: 6 ? !!python/tuple - 2 - 7 - : gamma_anti_sym: 0.089991 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.089991 gamma_sym: 0.987744 gamma_total: 0.991835 + spin_matrices: + - &id007 + - - 0.0 + - *id007 + - *id007 state_a: 2 state_b: 7 ? !!python/tuple - 3 - 1 - : gamma_anti_sym: 0.677576 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.677576 gamma_sym: 0.677576 gamma_total: 0.958238 + spin_matrices: + - &id008 + - - 0.0 + - *id008 + - *id008 state_a: 3 state_b: 1 ? !!python/tuple - 3 - 2 - : gamma_anti_sym: 0.494443 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.494443 gamma_sym: 0.494443 gamma_total: 0.699248 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 3 state_b: 2 ? !!python/tuple - 3 - 4 - : gamma_anti_sym: 0.000527 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.000527 gamma_sym: 0.919378 gamma_total: 0.919378 + spin_matrices: + - &id009 + - - 0.0 + - *id009 + - *id009 state_a: 3 state_b: 4 ? !!python/tuple - 3 - 5 - : gamma_anti_sym: 0.062719 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.062719 gamma_sym: 0.062719 gamma_total: 0.088698 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 3 state_b: 5 ? !!python/tuple - 3 - 6 - : gamma_anti_sym: 0.001975 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.001975 gamma_sym: 0.143679 gamma_total: 0.143693 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 3 state_b: 6 ? !!python/tuple - 3 - 7 - : gamma_anti_sym: 0.499064 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499064 gamma_sym: 0.499064 gamma_total: 0.705782 + spin_matrices: + - &id010 + - - 0.0 + - *id010 + - *id010 state_a: 3 state_b: 7 ? !!python/tuple - 4 - 1 - : gamma_anti_sym: 0.672655 + : angular_momentum: + - !!python/complex '-1.4237597j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.672655 gamma_sym: 0.672655 gamma_total: 0.951279 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 1 ? !!python/tuple - 4 - 2 - : gamma_anti_sym: 0.494682 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.494682 gamma_sym: 0.494682 gamma_total: 0.699586 + spin_matrices: + - &id011 + - - 0.0 + - *id011 + - *id011 state_a: 4 state_b: 2 ? !!python/tuple - 4 - 3 - : gamma_anti_sym: 0.000527 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.000527 gamma_sym: 0.919378 gamma_total: 0.919378 + spin_matrices: + - &id012 + - - 0.0 + - *id012 + - *id012 state_a: 4 state_b: 3 ? !!python/tuple - 4 - 5 - : gamma_anti_sym: 0.126436 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.126436 gamma_sym: 0.126436 gamma_total: 0.178807 + spin_matrices: + - &id013 + - - 0.0 + - *id013 + - *id013 state_a: 4 state_b: 5 ? !!python/tuple - 4 - 6 - : gamma_anti_sym: 0.003237 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.003237 gamma_sym: 0.258301 gamma_total: 0.258321 + spin_matrices: + - &id014 + - - 0.0 + - *id014 + - *id014 state_a: 4 state_b: 6 ? !!python/tuple - 4 - 7 - : gamma_anti_sym: 0.499069 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499069 gamma_sym: 0.499069 gamma_total: 0.70579 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 7 ? !!python/tuple - 5 - 1 - : gamma_anti_sym: 0.68302 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.68302 gamma_sym: 0.68302 gamma_total: 0.965936 + spin_matrices: + - &id015 + - - 0.0 + - *id015 + - *id015 state_a: 5 state_b: 1 ? !!python/tuple - 5 - 2 - : gamma_anti_sym: 0.498999 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '-0.354729985j' + - !!python/complex '0.0' + gamma_anti_sym: 0.498999 gamma_sym: 0.498999 gamma_total: 0.705691 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 5 state_b: 2 ? !!python/tuple - 5 - 3 - : gamma_anti_sym: 0.062719 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.062719 gamma_sym: 0.062719 gamma_total: 0.088698 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 5 state_b: 3 ? !!python/tuple - 5 - 4 - : gamma_anti_sym: 0.126436 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.126436 gamma_sym: 0.126436 gamma_total: 0.178807 + spin_matrices: + - &id016 + - - 0.0 + - *id016 + - *id016 state_a: 5 state_b: 4 ? !!python/tuple - 5 - 6 - : gamma_anti_sym: 0.486103 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.486103 gamma_sym: 0.486103 gamma_total: 0.687453 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 5 state_b: 6 ? !!python/tuple - 5 - 7 - : gamma_anti_sym: 0.499154 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499154 gamma_sym: 0.499154 gamma_total: 0.705911 + spin_matrices: + - &id017 + - - 0.0 + - *id017 + - *id017 state_a: 5 state_b: 7 ? !!python/tuple - 6 - 1 - : gamma_anti_sym: 0.686066 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.686066 gamma_sym: 0.686066 gamma_total: 0.970244 + spin_matrices: + - &id018 + - - 0.0 + - *id018 + - *id018 state_a: 6 state_b: 1 ? !!python/tuple - 6 - 2 - : gamma_anti_sym: 0.499014 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499014 gamma_sym: 0.499014 gamma_total: 0.705713 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 6 state_b: 2 ? !!python/tuple - 6 - 3 - : gamma_anti_sym: 0.001975 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.001975 gamma_sym: 0.143679 gamma_total: 0.143693 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 6 state_b: 3 ? !!python/tuple - 6 - 4 - : gamma_anti_sym: 0.003237 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.003237 gamma_sym: 0.258301 gamma_total: 0.258321 + spin_matrices: + - &id019 + - - 0.0 + - *id019 + - *id019 state_a: 6 state_b: 4 ? !!python/tuple - 6 - 5 - : gamma_anti_sym: 0.486103 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.486103 gamma_sym: 0.486103 gamma_total: 0.687453 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 6 state_b: 5 ? !!python/tuple - 6 - 7 - : gamma_anti_sym: 0.499149 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499149 gamma_sym: 0.499149 gamma_total: 0.705903 + spin_matrices: + - &id020 + - - 0.0 + - *id020 + - *id020 state_a: 6 state_b: 7 ? !!python/tuple - 7 - 1 - : gamma_anti_sym: 0.828056 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.828056 gamma_sym: 0.553688 gamma_total: 0.996116 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 7 state_b: 1 ? !!python/tuple - 7 - 2 - : gamma_anti_sym: 0.089991 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.089991 gamma_sym: 0.987744 gamma_total: 0.991835 + spin_matrices: + - &id021 + - - 0.0 + - *id021 + - *id021 state_a: 7 state_b: 2 ? !!python/tuple - 7 - 3 - : gamma_anti_sym: 0.499064 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499064 gamma_sym: 0.499064 gamma_total: 0.705782 + spin_matrices: + - &id022 + - - 0.0 + - *id022 + - *id022 state_a: 7 state_b: 3 ? !!python/tuple - 7 - 4 - : gamma_anti_sym: 0.499069 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499069 gamma_sym: 0.499069 gamma_total: 0.70579 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 7 state_b: 4 ? !!python/tuple - 7 - 5 - : gamma_anti_sym: 0.499154 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499154 gamma_sym: 0.499154 gamma_total: 0.705911 + spin_matrices: + - &id023 + - - 0.0 + - *id023 + - *id023 state_a: 7 state_b: 5 ? !!python/tuple - 7 - 6 - : gamma_anti_sym: 0.499149 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499149 gamma_sym: 0.499149 gamma_total: 0.705903 + spin_matrices: + - &id024 + - - 0.0 + - *id024 + - *id024 state_a: 7 state_b: 6 rasci_dimensions: diff --git a/tests/Eth00_ras44.yaml b/tests/Eth00_ras44.yaml index 773c96d..e9d616c 100644 --- a/tests/Eth00_ras44.yaml +++ b/tests/Eth00_ras44.yaml @@ -234,7 +234,7 @@ excited_states: transition_moment: null - configurations: - alpha: '1010' - amplitude: -0.69815389889987 + amplitude: 0.69815389889988 beta: '1100' hole: '' occupations: @@ -342,7 +342,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.69815389889988 + amplitude: -0.69815389889987 beta: '1010' hole: '' occupations: @@ -470,7 +470,7 @@ excited_states: - 0.0 - configurations: - alpha: '0110' - amplitude: 0.68629978659594 + amplitude: -0.68629978659594 beta: '1100' hole: '' occupations: @@ -578,7 +578,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -0.68629978659602 + amplitude: 0.68629978659604 beta: '0110' hole: '' occupations: @@ -686,7 +686,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 0.12564522832446 + amplitude: -0.12564522832446 beta: '1110' hole: '5' occupations: @@ -794,7 +794,7 @@ excited_states: - 0 part: '' - alpha: '1110' - amplitude: -0.12564522832444 + amplitude: 0.12564522832444 beta: '1010' hole: '5' occupations: @@ -922,7 +922,7 @@ excited_states: - 0.0 - configurations: - alpha: '0110' - amplitude: -0.67096273667128 + amplitude: 0.67096273667129 beta: '1100' hole: '' occupations: @@ -1030,7 +1030,7 @@ excited_states: - 0 part: '' - alpha: '1000' - amplitude: 0.13360585859927 + amplitude: 0.13360585859925 beta: '1100' hole: '' occupations: @@ -1138,7 +1138,7 @@ excited_states: - 0 part: '11' - alpha: '1100' - amplitude: -0.6709627366712 + amplitude: 0.67096273667119 beta: '0110' hole: '' occupations: @@ -1246,7 +1246,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.13360585859929 + amplitude: 0.13360585859926 beta: '1000' hole: '' occupations: @@ -1354,7 +1354,7 @@ excited_states: - 0 part: '11' - alpha: '1010' - amplitude: 0.1505443170787 + amplitude: -0.15054431707869 beta: '1110' hole: '5' occupations: @@ -1462,7 +1462,7 @@ excited_states: - 0 part: '' - alpha: '1110' - amplitude: 0.15054431707871 + amplitude: -0.15054431707871 beta: '1010' hole: '5' occupations: @@ -1590,7 +1590,7 @@ excited_states: - 0.0 - configurations: - alpha: '1010' - amplitude: 0.69348495552702 + amplitude: 0.69348495552701 beta: '1100' hole: '' occupations: @@ -1934,7 +1934,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -0.68952022780689 + amplitude: -0.6895202278069 beta: '1001' hole: '' occupations: @@ -2050,7 +2050,7 @@ excited_states: - 0.0 - 0.0 dipole_moment_units: ua - excitation_energy: 9.994185098971 + excitation_energy: 9.994185098972 excitation_energy_units: eV multiplicity: '2.0000' oscillator_strength: 0.0 @@ -2062,7 +2062,7 @@ excited_states: - 0.0 - configurations: - alpha: '1000' - amplitude: -0.11789628078527 + amplitude: 0.11789628078525 beta: '1010' hole: '' occupations: @@ -2278,7 +2278,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: -0.1178962807853 + amplitude: 0.11789628078529 beta: '1000' hole: '' occupations: @@ -2516,337 +2516,841 @@ interstate_properties: ? !!python/tuple - 1 - 2 - : gamma_anti_sym: 0.551566 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.551566 gamma_sym: 0.829413 gamma_total: 0.996068 + spin_matrices: + - &id001 + - - 0.0 + - *id001 + - *id001 state_a: 1 state_b: 2 ? !!python/tuple - 1 - 3 - : gamma_anti_sym: 0.670693 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.670693 gamma_sym: 0.688626 gamma_total: 0.961268 + spin_matrices: + - &id002 + - - 0.0 + - *id002 + - *id002 state_a: 1 state_b: 3 ? !!python/tuple - 1 - 4 - : gamma_anti_sym: 0.679251 + : angular_momentum: + - !!python/complex '1.418634772j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.679251 gamma_sym: 0.66971 gamma_total: 0.953883 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 1 state_b: 4 ? !!python/tuple - 1 - 5 - : gamma_anti_sym: 0.806144 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.806144 gamma_sym: 0.575978 gamma_total: 0.990766 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 1 state_b: 5 ? !!python/tuple - 1 - 6 - : gamma_anti_sym: 0.672075 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.672075 gamma_sym: 0.689211 gamma_total: 0.962651 + spin_matrices: + - &id003 + - - 0.0 + - *id003 + - *id003 state_a: 1 state_b: 6 ? !!python/tuple - 1 - 7 - : gamma_anti_sym: 0.679753 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.679753 gamma_sym: 0.670633 gamma_total: 0.954889 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 1 state_b: 7 ? !!python/tuple - 2 - 1 - : gamma_anti_sym: 0.551566 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.551566 gamma_sym: 0.829413 gamma_total: 0.996068 + spin_matrices: + - &id004 + - - 0.0 + - *id004 + - *id004 state_a: 2 state_b: 1 ? !!python/tuple - 2 - 3 - : gamma_anti_sym: 0.494688 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.494688 gamma_sym: 0.498711 gamma_total: 0.702445 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 2 state_b: 3 ? !!python/tuple - 2 - 4 - : gamma_anti_sym: 0.499172 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499172 gamma_sym: 0.494918 gamma_total: 0.702935 + spin_matrices: + - &id005 + - - 0.0 + - *id005 + - *id005 state_a: 2 state_b: 4 ? !!python/tuple - 2 - 5 - : gamma_anti_sym: 0.080837 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.080837 gamma_sym: 0.971898 gamma_total: 0.975254 + spin_matrices: + - &id006 + - - 0.0 + - *id006 + - *id006 state_a: 2 state_b: 5 ? !!python/tuple - 2 - 6 - : gamma_anti_sym: 0.492921 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '-0.29735028j' + - !!python/complex '0.0' + gamma_anti_sym: 0.492921 gamma_sym: 0.499537 gamma_total: 0.701789 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 2 state_b: 6 ? !!python/tuple - 2 - 7 - : gamma_anti_sym: 0.497777 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.497777 gamma_sym: 0.496577 gamma_total: 0.703115 + spin_matrices: + - &id007 + - - 0.0 + - *id007 + - *id007 state_a: 2 state_b: 7 ? !!python/tuple - 3 - 1 - : gamma_anti_sym: 0.670693 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.670693 gamma_sym: 0.688626 gamma_total: 0.961268 + spin_matrices: + - &id008 + - - 0.0 + - *id008 + - *id008 state_a: 3 state_b: 1 ? !!python/tuple - 3 - 2 - : gamma_anti_sym: 0.494688 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.494688 gamma_sym: 0.498711 gamma_total: 0.702445 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 3 state_b: 2 ? !!python/tuple - 3 - 4 - : gamma_anti_sym: 0.009614 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.009614 gamma_sym: 0.936265 gamma_total: 0.936314 + spin_matrices: + - &id009 + - - 0.0 + - *id009 + - *id009 state_a: 3 state_b: 4 ? !!python/tuple - 3 - 5 - : gamma_anti_sym: 0.501803 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.501803 gamma_sym: 0.486882 gamma_total: 0.699185 + spin_matrices: + - &id010 + - - 0.0 + - *id010 + - *id010 state_a: 3 state_b: 5 ? !!python/tuple - 3 - 6 - : gamma_anti_sym: 0.062059 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.062059 gamma_sym: 0.060785 gamma_total: 0.086869 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 3 state_b: 6 ? !!python/tuple - 3 - 7 - : gamma_anti_sym: 0.060902 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.060902 gamma_sym: 0.062641 gamma_total: 0.087367 + spin_matrices: + - &id011 + - - 0.0 + - *id011 + - *id011 state_a: 3 state_b: 7 ? !!python/tuple - 4 - 1 - : gamma_anti_sym: 0.679251 + : angular_momentum: + - !!python/complex '-1.418634772j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.679251 gamma_sym: 0.66971 gamma_total: 0.953883 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 1 ? !!python/tuple - 4 - 2 - : gamma_anti_sym: 0.499172 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499172 gamma_sym: 0.494918 gamma_total: 0.702935 + spin_matrices: + - &id012 + - - 0.0 + - *id012 + - *id012 state_a: 4 state_b: 2 ? !!python/tuple - 4 - 3 - : gamma_anti_sym: 0.009614 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.009614 gamma_sym: 0.936265 gamma_total: 0.936314 + spin_matrices: + - &id013 + - - 0.0 + - *id013 + - *id013 state_a: 4 state_b: 3 ? !!python/tuple - 4 - 5 - : gamma_anti_sym: 0.483185 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.483185 gamma_sym: 0.503966 gamma_total: 0.698176 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 5 ? !!python/tuple - 4 - 6 - : gamma_anti_sym: 0.100911 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.100911 gamma_sym: 0.102275 gamma_total: 0.143677 + spin_matrices: + - &id014 + - - 0.0 + - *id014 + - *id014 state_a: 4 state_b: 6 ? !!python/tuple - 4 - 7 - : gamma_anti_sym: 0.102742 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.102742 gamma_sym: 0.101031 gamma_total: 0.144094 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 7 ? !!python/tuple - 5 - 1 - : gamma_anti_sym: 0.806144 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.806144 gamma_sym: 0.575978 gamma_total: 0.990766 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 5 state_b: 1 ? !!python/tuple - 5 - 2 - : gamma_anti_sym: 0.080837 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.080837 gamma_sym: 0.971898 gamma_total: 0.975254 + spin_matrices: + - &id015 + - - 0.0 + - *id015 + - *id015 state_a: 5 state_b: 2 ? !!python/tuple - 5 - 3 - : gamma_anti_sym: 0.501803 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.501803 gamma_sym: 0.486882 gamma_total: 0.699185 + spin_matrices: + - &id016 + - - 0.0 + - *id016 + - *id016 state_a: 5 state_b: 3 ? !!python/tuple - 5 - 4 - : gamma_anti_sym: 0.483185 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.483185 gamma_sym: 0.503966 gamma_total: 0.698176 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 5 state_b: 4 ? !!python/tuple - 5 - 6 - : gamma_anti_sym: 0.505761 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.505761 gamma_sym: 0.482905 gamma_total: 0.699279 + spin_matrices: + - &id017 + - - 0.0 + - *id017 + - *id017 state_a: 5 state_b: 6 ? !!python/tuple - 5 - 7 - : gamma_anti_sym: 0.477973 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '-0.225714407j' + - !!python/complex '0.0' + gamma_anti_sym: 0.477973 gamma_sym: 0.507871 gamma_total: 0.697417 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 5 state_b: 7 ? !!python/tuple - 6 - 1 - : gamma_anti_sym: 0.672075 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.672075 gamma_sym: 0.689211 gamma_total: 0.962651 + spin_matrices: + - &id018 + - - 0.0 + - *id018 + - *id018 state_a: 6 state_b: 1 ? !!python/tuple - 6 - 2 - : gamma_anti_sym: 0.492921 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.29735028j' + - !!python/complex '0.0' + gamma_anti_sym: 0.492921 gamma_sym: 0.499537 gamma_total: 0.701789 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 6 state_b: 2 ? !!python/tuple - 6 - 3 - : gamma_anti_sym: 0.062059 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.062059 gamma_sym: 0.060785 gamma_total: 0.086869 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 6 state_b: 3 ? !!python/tuple - 6 - 4 - : gamma_anti_sym: 0.100911 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.100911 gamma_sym: 0.102275 gamma_total: 0.143677 + spin_matrices: + - &id019 + - - 0.0 + - *id019 + - *id019 state_a: 6 state_b: 4 ? !!python/tuple - 6 - 5 - : gamma_anti_sym: 0.505761 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.505761 gamma_sym: 0.482905 gamma_total: 0.699279 + spin_matrices: + - &id020 + - - 0.0 + - *id020 + - *id020 state_a: 6 state_b: 5 ? !!python/tuple - 6 - 7 - : gamma_anti_sym: 0.018352 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.018352 gamma_sym: 0.96626 gamma_total: 0.966434 + spin_matrices: + - &id021 + - - 0.0 + - *id021 + - *id021 state_a: 6 state_b: 7 ? !!python/tuple - 7 - 1 - : gamma_anti_sym: 0.679753 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.679753 gamma_sym: 0.670633 gamma_total: 0.954889 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 7 state_b: 1 ? !!python/tuple - 7 - 2 - : gamma_anti_sym: 0.497777 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.497777 gamma_sym: 0.496577 gamma_total: 0.703115 + spin_matrices: + - &id022 + - - 0.0 + - *id022 + - *id022 state_a: 7 state_b: 2 ? !!python/tuple - 7 - 3 - : gamma_anti_sym: 0.060902 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.060902 gamma_sym: 0.062641 gamma_total: 0.087367 + spin_matrices: + - &id023 + - - 0.0 + - *id023 + - *id023 state_a: 7 state_b: 3 ? !!python/tuple - 7 - 4 - : gamma_anti_sym: 0.102742 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.102742 gamma_sym: 0.101031 gamma_total: 0.144094 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 7 state_b: 4 ? !!python/tuple - 7 - 5 - : gamma_anti_sym: 0.477973 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.225714407j' + - !!python/complex '0.0' + gamma_anti_sym: 0.477973 gamma_sym: 0.507871 gamma_total: 0.697417 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 7 state_b: 5 ? !!python/tuple - 7 - 6 - : gamma_anti_sym: 0.018352 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.018352 gamma_sym: 0.96626 gamma_total: 0.966434 + spin_matrices: + - &id024 + - - 0.0 + - *id024 + - *id024 state_a: 7 state_b: 6 rasci_dimensions: diff --git a/tests/Eth00_ras66.yaml b/tests/Eth00_ras66.yaml index 13e87ab..1dbd4e5 100644 --- a/tests/Eth00_ras66.yaml +++ b/tests/Eth00_ras66.yaml @@ -470,7 +470,7 @@ excited_states: - 0.0 - configurations: - alpha: '101100' - amplitude: 0.67924963535061 + amplitude: 0.67924963535065 beta: '111000' hole: '' occupations: @@ -578,7 +578,7 @@ excited_states: - 0 part: '' - alpha: '110001' - amplitude: -0.1043151949461 + amplitude: -0.10431519494596 beta: '111000' hole: '' occupations: @@ -686,7 +686,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: -0.6792496353505 + amplitude: -0.67924963535051 beta: '101100' hole: '' occupations: @@ -794,7 +794,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.10431519494613 + amplitude: 0.10431519494596 beta: '110001' hole: '' occupations: @@ -902,7 +902,7 @@ excited_states: - 0 part: '' - alpha: '110100' - amplitude: 0.11320261380881 + amplitude: -0.1132026138088 beta: '111100' hole: '5' occupations: @@ -1010,7 +1010,7 @@ excited_states: - 0 part: '' - alpha: '111100' - amplitude: -0.11320261380883 + amplitude: 0.11320261380884 beta: '110100' hole: '5' occupations: @@ -1126,7 +1126,7 @@ excited_states: - 0.0 - 0.0 dipole_moment_units: ua - excitation_energy: 9.35518797181 + excitation_energy: 9.355187971809 excitation_energy_units: eV multiplicity: '2.0000' oscillator_strength: 0.0 @@ -1138,7 +1138,7 @@ excited_states: - 0.0 - configurations: - alpha: '110100' - amplitude: 0.6838665822738 + amplitude: 0.68386658227381 beta: '111000' hole: '' occupations: @@ -1362,7 +1362,7 @@ excited_states: - 0.0 - 0.0 dipole_moment_units: ua - excitation_energy: 9.36150579646 + excitation_energy: 9.361505796461 excitation_energy_units: eV multiplicity: '0.0000' oscillator_strength: 0.367155 @@ -1374,7 +1374,7 @@ excited_states: - 0.0 - configurations: - alpha: '101100' - amplitude: 0.65019228882762 + amplitude: 0.65019228882769 beta: '111000' hole: '' occupations: @@ -1482,7 +1482,7 @@ excited_states: - 0 part: '' - alpha: '110001' - amplitude: 0.20668444593691 + amplitude: 0.20668444593668 beta: '111000' hole: '' occupations: @@ -1590,7 +1590,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.65019228882774 + amplitude: 0.65019228882783 beta: '101100' hole: '' occupations: @@ -1698,7 +1698,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.20668444593692 + amplitude: 0.20668444593662 beta: '110001' hole: '' occupations: @@ -1806,7 +1806,7 @@ excited_states: - 0 part: '' - alpha: '110100' - amplitude: -0.13470664138837 + amplitude: 0.13470664138839 beta: '111100' hole: '5' occupations: @@ -1914,7 +1914,7 @@ excited_states: - 0 part: '' - alpha: '111100' - amplitude: -0.13470664138835 + amplitude: 0.13470664138836 beta: '110100' hole: '5' occupations: @@ -2042,7 +2042,7 @@ excited_states: - 0.0 - configurations: - alpha: '110010' - amplitude: 0.68479730986904 + amplitude: -0.68479730986875 beta: '111000' hole: '' occupations: @@ -2150,7 +2150,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: -0.68479730986854 + amplitude: 0.68479730986879 beta: '110010' hole: '' occupations: @@ -2278,7 +2278,7 @@ excited_states: - 0.0 - configurations: - alpha: '110000' - amplitude: 0.10466542991704 + amplitude: 0.10466542991706 beta: '110100' hole: '' occupations: @@ -2386,7 +2386,7 @@ excited_states: - 0 part: '12' - alpha: '110010' - amplitude: 0.68091276095578 + amplitude: 0.68091276095604 beta: '111000' hole: '' occupations: @@ -2494,7 +2494,7 @@ excited_states: - 0 part: '' - alpha: '110100' - amplitude: 0.10466542991709 + amplitude: 0.10466542991706 beta: '110000' hole: '' occupations: @@ -2602,7 +2602,7 @@ excited_states: - 0 part: '12' - alpha: '111000' - amplitude: 0.68091276095628 + amplitude: 0.680912760956 beta: '110010' hole: '' occupations: @@ -2732,337 +2732,841 @@ interstate_properties: ? !!python/tuple - 1 - 2 - : gamma_anti_sym: 0.563956 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.563956 gamma_sym: 0.815917 gamma_total: 0.99185 + spin_matrices: + - &id001 + - - 0.0 + - *id001 + - *id001 state_a: 1 state_b: 2 ? !!python/tuple - 1 - 3 - : gamma_anti_sym: 0.671736 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.671736 gamma_sym: 0.689405 gamma_total: 0.962553 + spin_matrices: + - &id002 + - - 0.0 + - *id002 + - *id002 state_a: 1 state_b: 3 ? !!python/tuple - 1 - 4 - : gamma_anti_sym: 0.783821 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.783821 gamma_sym: 0.603115 gamma_total: 0.989001 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 1 state_b: 4 ? !!python/tuple - 1 - 5 - : gamma_anti_sym: 0.677349 + : angular_momentum: + - !!python/complex '1.407151992j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.677349 gamma_sym: 0.673419 gamma_total: 0.955142 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 1 state_b: 5 ? !!python/tuple - 1 - 6 - : gamma_anti_sym: 0.670371 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.670371 gamma_sym: 0.686678 gamma_total: 0.959648 + spin_matrices: + - &id003 + - - 0.0 + - *id003 + - *id003 state_a: 1 state_b: 6 ? !!python/tuple - 1 - 7 - : gamma_anti_sym: 0.677748 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.677748 gamma_sym: 0.669302 gamma_total: 0.952527 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 1 state_b: 7 ? !!python/tuple - 2 - 1 - : gamma_anti_sym: 0.563956 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.563956 gamma_sym: 0.815917 gamma_total: 0.99185 + spin_matrices: + - &id004 + - - 0.0 + - *id004 + - *id004 state_a: 2 state_b: 1 ? !!python/tuple - 2 - 3 - : gamma_anti_sym: 0.490612 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.490612 gamma_sym: 0.496336 gamma_total: 0.69789 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 2 state_b: 3 ? !!python/tuple - 2 - 4 - : gamma_anti_sym: 0.071915 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.071915 gamma_sym: 0.962472 gamma_total: 0.965155 + spin_matrices: + - &id005 + - - 0.0 + - *id005 + - *id005 state_a: 2 state_b: 4 ? !!python/tuple - 2 - 5 - : gamma_anti_sym: 0.496153 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.496153 gamma_sym: 0.492434 gamma_total: 0.699041 + spin_matrices: + - &id006 + - - 0.0 + - *id006 + - *id006 state_a: 2 state_b: 5 ? !!python/tuple - 2 - 6 - : gamma_anti_sym: 0.488852 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '-0.301156269j' + - !!python/complex '0.0' + gamma_anti_sym: 0.488852 gamma_sym: 0.495171 gamma_total: 0.695824 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 2 state_b: 6 ? !!python/tuple - 2 - 7 - : gamma_anti_sym: 0.493657 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.493657 gamma_sym: 0.4935 gamma_total: 0.698025 + spin_matrices: + - &id007 + - - 0.0 + - *id007 + - *id007 state_a: 2 state_b: 7 ? !!python/tuple - 3 - 1 - : gamma_anti_sym: 0.671736 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.671736 gamma_sym: 0.689405 gamma_total: 0.962553 + spin_matrices: + - &id008 + - - 0.0 + - *id008 + - *id008 state_a: 3 state_b: 1 ? !!python/tuple - 3 - 2 - : gamma_anti_sym: 0.490612 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.490612 gamma_sym: 0.496336 gamma_total: 0.69789 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 3 state_b: 2 ? !!python/tuple - 3 - 4 - : gamma_anti_sym: 0.490791 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.490791 gamma_sym: 0.485727 gamma_total: 0.690512 + spin_matrices: + - &id009 + - - 0.0 + - *id009 + - *id009 state_a: 3 state_b: 4 ? !!python/tuple - 3 - 5 - : gamma_anti_sym: 0.009101 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.009101 gamma_sym: 0.908173 gamma_total: 0.908219 + spin_matrices: + - &id010 + - - 0.0 + - *id010 + - *id010 state_a: 3 state_b: 5 ? !!python/tuple - 3 - 6 - : gamma_anti_sym: 0.082444 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.082444 gamma_sym: 0.084508 gamma_total: 0.118061 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 3 state_b: 6 ? !!python/tuple - 3 - 7 - : gamma_anti_sym: 0.08231 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.08231 gamma_sym: 0.085025 gamma_total: 0.118339 + spin_matrices: + - &id011 + - - 0.0 + - *id011 + - *id011 state_a: 3 state_b: 7 ? !!python/tuple - 4 - 1 - : gamma_anti_sym: 0.783821 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.783821 gamma_sym: 0.603115 gamma_total: 0.989001 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 1 ? !!python/tuple - 4 - 2 - : gamma_anti_sym: 0.071915 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.071915 gamma_sym: 0.962472 gamma_total: 0.965155 + spin_matrices: + - &id012 + - - 0.0 + - *id012 + - *id012 state_a: 4 state_b: 2 ? !!python/tuple - 4 - 3 - : gamma_anti_sym: 0.490791 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.490791 gamma_sym: 0.485727 gamma_total: 0.690512 + spin_matrices: + - &id013 + - - 0.0 + - *id013 + - *id013 state_a: 4 state_b: 3 ? !!python/tuple - 4 - 5 - : gamma_anti_sym: 0.486318 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.486318 gamma_sym: 0.488733 gamma_total: 0.689467 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 5 ? !!python/tuple - 4 - 6 - : gamma_anti_sym: 0.497482 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.497482 gamma_sym: 0.47979 gamma_total: 0.691149 + spin_matrices: + - &id014 + - - 0.0 + - *id014 + - *id014 state_a: 4 state_b: 6 ? !!python/tuple - 4 - 7 - : gamma_anti_sym: 0.475597 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.219405859j' + - !!python/complex '0.0' + gamma_anti_sym: 0.475597 gamma_sym: 0.499339 gamma_total: 0.689588 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 7 ? !!python/tuple - 5 - 1 - : gamma_anti_sym: 0.677349 + : angular_momentum: + - !!python/complex '-1.407151992j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.677349 gamma_sym: 0.673419 gamma_total: 0.955142 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 5 state_b: 1 ? !!python/tuple - 5 - 2 - : gamma_anti_sym: 0.496153 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.496153 gamma_sym: 0.492434 gamma_total: 0.699041 + spin_matrices: + - &id015 + - - 0.0 + - *id015 + - *id015 state_a: 5 state_b: 2 ? !!python/tuple - 5 - 3 - : gamma_anti_sym: 0.009101 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.009101 gamma_sym: 0.908173 gamma_total: 0.908219 + spin_matrices: + - &id016 + - - 0.0 + - *id016 + - *id016 state_a: 5 state_b: 3 ? !!python/tuple - 5 - 4 - : gamma_anti_sym: 0.486318 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.486318 gamma_sym: 0.488733 gamma_total: 0.689467 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 5 state_b: 4 ? !!python/tuple - 5 - 6 - : gamma_anti_sym: 0.150349 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.150349 gamma_sym: 0.153547 gamma_total: 0.214899 + spin_matrices: + - &id017 + - - 0.0 + - *id017 + - *id017 state_a: 5 state_b: 6 ? !!python/tuple - 5 - 7 - : gamma_anti_sym: 0.149713 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.149713 gamma_sym: 0.153529 gamma_total: 0.214441 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 5 state_b: 7 ? !!python/tuple - 6 - 1 - : gamma_anti_sym: 0.670371 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.670371 gamma_sym: 0.686678 gamma_total: 0.959648 + spin_matrices: + - &id018 + - - 0.0 + - *id018 + - *id018 state_a: 6 state_b: 1 ? !!python/tuple - 6 - 2 - : gamma_anti_sym: 0.488852 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.301156269j' + - !!python/complex '0.0' + gamma_anti_sym: 0.488852 gamma_sym: 0.495171 gamma_total: 0.695824 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 6 state_b: 2 ? !!python/tuple - 6 - 3 - : gamma_anti_sym: 0.082444 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.082444 gamma_sym: 0.084508 gamma_total: 0.118061 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 6 state_b: 3 ? !!python/tuple - 6 - 4 - : gamma_anti_sym: 0.497482 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.497482 gamma_sym: 0.47979 gamma_total: 0.691149 + spin_matrices: + - &id019 + - - 0.0 + - *id019 + - *id019 state_a: 6 state_b: 4 ? !!python/tuple - 6 - 5 - : gamma_anti_sym: 0.150349 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.150349 gamma_sym: 0.153547 gamma_total: 0.214899 + spin_matrices: + - &id020 + - - 0.0 + - *id020 + - *id020 state_a: 6 state_b: 5 ? !!python/tuple - 6 - 7 - : gamma_anti_sym: 0.017937 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.017937 gamma_sym: 0.967661 gamma_total: 0.967828 + spin_matrices: + - &id021 + - - 0.0 + - *id021 + - *id021 state_a: 6 state_b: 7 ? !!python/tuple - 7 - 1 - : gamma_anti_sym: 0.677748 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.677748 gamma_sym: 0.669302 gamma_total: 0.952527 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 7 state_b: 1 ? !!python/tuple - 7 - 2 - : gamma_anti_sym: 0.493657 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.493657 gamma_sym: 0.4935 gamma_total: 0.698025 + spin_matrices: + - &id022 + - - 0.0 + - *id022 + - *id022 state_a: 7 state_b: 2 ? !!python/tuple - 7 - 3 - : gamma_anti_sym: 0.08231 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.08231 gamma_sym: 0.085025 gamma_total: 0.118339 + spin_matrices: + - &id023 + - - 0.0 + - *id023 + - *id023 state_a: 7 state_b: 3 ? !!python/tuple - 7 - 4 - : gamma_anti_sym: 0.475597 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '-0.219405859j' + - !!python/complex '0.0' + gamma_anti_sym: 0.475597 gamma_sym: 0.499339 gamma_total: 0.689588 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 7 state_b: 4 ? !!python/tuple - 7 - 5 - : gamma_anti_sym: 0.149713 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.149713 gamma_sym: 0.153529 gamma_total: 0.214441 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 7 state_b: 5 ? !!python/tuple - 7 - 6 - : gamma_anti_sym: 0.017937 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.017937 gamma_sym: 0.967661 gamma_total: 0.967828 + spin_matrices: + - &id024 + - - 0.0 + - *id024 + - *id024 state_a: 7 state_b: 6 rasci_dimensions: diff --git a/tests/Eth90_ras22.yaml b/tests/Eth90_ras22.yaml index 1230aaa..1243064 100644 --- a/tests/Eth90_ras22.yaml +++ b/tests/Eth90_ras22.yaml @@ -1,7 +1,7 @@ excited_states: - configurations: - alpha: '01' - amplitude: 0.70710678118663 + amplitude: 0.70710678118669 beta: '10' hole: '' occupations: @@ -85,7 +85,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: -0.70710678118646 + amplitude: -0.7071067811864 beta: '01' hole: '' occupations: @@ -181,12 +181,12 @@ excited_states: excitation_energy_units: eV multiplicity: '2.0000' oscillator_strength: null - total_energy: -77.942732007253 + total_energy: -77.942732007254 total_energy_units: au transition_moment: null - configurations: - alpha: '01' - amplitude: 0.70708169912005 + amplitude: 0.70708169911999 beta: '10' hole: '' occupations: @@ -270,7 +270,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: 0.70708169912021 + amplitude: 0.70708169912028 beta: '01' hole: '' occupations: @@ -366,7 +366,7 @@ excited_states: excitation_energy_units: eV multiplicity: '0.0000' oscillator_strength: 0.0 - total_energy: -77.939550271805 + total_energy: -77.939550271806 total_energy_units: au transition_moment: - 0.0 @@ -374,7 +374,7 @@ excited_states: - 0.0 - configurations: - alpha: '01' - amplitude: -0.64552425424921 + amplitude: -0.64552425424932 beta: '01' hole: '' occupations: @@ -458,7 +458,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: 0.64552426695804 + amplitude: 0.64552426695796 beta: '10' hole: '' occupations: @@ -542,7 +542,7 @@ excited_states: - 0 part: '' - alpha: '01' - amplitude: 0.17442530851371 + amplitude: 0.17442530851377 beta: '11' hole: '5' occupations: @@ -626,7 +626,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: 0.17442530851371 + amplitude: 0.17442530851377 beta: '01' hole: '5' occupations: @@ -898,7 +898,7 @@ excited_states: - 0.0 - configurations: - alpha: '01' - amplitude: 0.64225524389845 + amplitude: 0.64225524389838 beta: '01' hole: '' occupations: @@ -982,7 +982,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: 0.64225523117413 + amplitude: 0.64225523117424 beta: '10' hole: '' occupations: @@ -1234,7 +1234,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: -0.17523347647139 + amplitude: -0.17523347647145 beta: '11' hole: '6' occupations: @@ -1318,7 +1318,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: -0.17523347647139 + amplitude: -0.17523347647145 beta: '10' hole: '6' occupations: @@ -1422,7 +1422,7 @@ excited_states: - 0.0 - configurations: - alpha: '00' - amplitude: 0.48090779124175 + amplitude: 0.48090779125447 beta: '10' hole: '' occupations: @@ -1506,7 +1506,7 @@ excited_states: - 0 part: '10' - alpha: '00' - amplitude: -0.40492121547748 + amplitude: -0.40492121548761 beta: '10' hole: '' occupations: @@ -1590,7 +1590,7 @@ excited_states: - 0 part: '11' - alpha: '10' - amplitude: -0.48090777375007 + amplitude: -0.48090777376278 beta: '00' hole: '' occupations: @@ -1674,7 +1674,7 @@ excited_states: - 0 part: '10' - alpha: '10' - amplitude: 0.404921263256 + amplitude: 0.40492126326611 beta: '00' hole: '' occupations: @@ -1758,7 +1758,7 @@ excited_states: - 0 part: '11' - alpha: '01' - amplitude: -0.12993473360582 + amplitude: -0.12993473360931 beta: '11' hole: '4' occupations: @@ -1842,7 +1842,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: 0.12993463279093 + amplitude: 0.12993463279443 beta: '01' hole: '4' occupations: @@ -1926,7 +1926,7 @@ excited_states: - 0 part: '' - alpha: '01' - amplitude: 0.28545512745738 + amplitude: 0.28545512746531 beta: '11' hole: '7' occupations: @@ -2010,7 +2010,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: -0.28545514149261 + amplitude: -0.28545514150053 beta: '01' hole: '7' occupations: @@ -2102,11 +2102,11 @@ excited_states: - 0.0 - -0.9758 dipole_moment_units: ua - excitation_energy: 8.375461971595 + excitation_energy: 8.375461971596 excitation_energy_units: eV multiplicity: '2.0000' oscillator_strength: 5.0e-05 - total_energy: -77.634939436823 + total_energy: -77.634939436824 total_energy_units: au transition_moment: - 0.0 @@ -2114,7 +2114,7 @@ excited_states: - 0.0 - configurations: - alpha: '00' - amplitude: -0.48090775953737 + amplitude: -0.48090775954962 beta: '01' hole: '' occupations: @@ -2198,7 +2198,7 @@ excited_states: - 0 part: '10' - alpha: '00' - amplitude: -0.40492117412307 + amplitude: -0.40492117413387 beta: '01' hole: '' occupations: @@ -2282,7 +2282,7 @@ excited_states: - 0 part: '11' - alpha: '01' - amplitude: 0.48090775953736 + amplitude: 0.48090775954961 beta: '00' hole: '' occupations: @@ -2366,7 +2366,7 @@ excited_states: - 0 part: '10' - alpha: '01' - amplitude: 0.40492117412307 + amplitude: 0.40492117413386 beta: '00' hole: '' occupations: @@ -2450,7 +2450,7 @@ excited_states: - 0 part: '11' - alpha: '10' - amplitude: -0.12993499331136 + amplitude: -0.12993499331483 beta: '11' hole: '4' occupations: @@ -2534,7 +2534,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: 0.12993499331136 + amplitude: 0.12993499331483 beta: '10' hole: '4' occupations: @@ -2618,7 +2618,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: -0.28545512412081 + amplitude: -0.28545512412858 beta: '11' hole: '7' occupations: @@ -2702,7 +2702,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: 0.28545512412081 + amplitude: 0.28545512412858 beta: '10' hole: '7' occupations: @@ -2806,7 +2806,7 @@ excited_states: - 0.0 - configurations: - alpha: '00' - amplitude: -0.48582762229429 + amplitude: -0.48582762229455 beta: '10' hole: '' occupations: @@ -2890,7 +2890,7 @@ excited_states: - 0 part: '10' - alpha: '00' - amplitude: 0.48038685365181 + amplitude: 0.48038685365142 beta: '10' hole: '' occupations: @@ -2974,7 +2974,7 @@ excited_states: - 0 part: '11' - alpha: '10' - amplitude: -0.48582739300687 + amplitude: -0.48582739300712 beta: '00' hole: '' occupations: @@ -3058,7 +3058,7 @@ excited_states: - 0 part: '10' - alpha: '10' - amplitude: 0.4803868516725 + amplitude: 0.48038685167214 beta: '00' hole: '' occupations: @@ -3142,7 +3142,7 @@ excited_states: - 0 part: '11' - alpha: '01' - amplitude: -0.12786868874583 + amplitude: -0.12786868874595 beta: '11' hole: '7' occupations: @@ -3226,7 +3226,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: -0.12786851456883 + amplitude: -0.12786851456899 beta: '01' hole: '7' occupations: @@ -3318,7 +3318,7 @@ excited_states: - 0.0 - -1.2404 dipole_moment_units: ua - excitation_energy: 8.779556980044 + excitation_energy: 8.779556980045 excitation_energy_units: eV multiplicity: '0.0000' oscillator_strength: 0.0 @@ -3332,337 +3332,841 @@ interstate_properties: ? !!python/tuple - 1 - 2 - : gamma_anti_sym: 0.004211 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.004211 gamma_sym: 0.999973 gamma_total: 0.999982 + spin_matrices: + - &id001 + - - 0.0 + - *id001 + - *id001 state_a: 1 state_b: 2 ? !!python/tuple - 1 - 3 - : gamma_anti_sym: 0.204081 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.204081 gamma_sym: 0.935442 gamma_total: 0.957445 + spin_matrices: + - &id002 + - - 0.0 + - *id002 + - *id002 state_a: 1 state_b: 3 ? !!python/tuple - 1 - 4 - : gamma_anti_sym: 0.932061 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.932061 gamma_sym: 0.209175 gamma_total: 0.955244 + spin_matrices: + - &id003 + - - 0.0 + - *id003 + - *id003 state_a: 1 state_b: 4 ? !!python/tuple - 1 - 5 - : gamma_anti_sym: 0.5 + : angular_momentum: + - !!python/complex '-0.57509524j' + - !!python/complex '-2.03e-06j' + - !!python/complex '0.0' + gamma_anti_sym: 0.5 gamma_sym: 0.5 gamma_total: 0.707107 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 1 state_b: 5 ? !!python/tuple - 1 - 6 - : gamma_anti_sym: 0.5 + : angular_momentum: + - !!python/complex '-2.03e-06j' + - !!python/complex '0.575095137j' + - !!python/complex '0.0' + gamma_anti_sym: 0.5 gamma_sym: 0.5 gamma_total: 0.707107 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 1 state_b: 6 ? !!python/tuple - 1 - 7 - : gamma_anti_sym: 0.5 + : angular_momentum: + - !!python/complex '-1.2e-08j' + - !!python/complex '0.0' + - !!python/complex '1e-09j' + gamma_anti_sym: 0.5 gamma_sym: 0.5 gamma_total: 0.707107 + spin_matrices: + - &id004 + - - 0.0 + - *id004 + - *id004 state_a: 1 state_b: 7 ? !!python/tuple - 2 - 1 - : gamma_anti_sym: 0.004211 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.004211 gamma_sym: 0.999973 gamma_total: 0.999982 + spin_matrices: + - &id005 + - - 0.0 + - *id005 + - *id005 state_a: 2 state_b: 1 ? !!python/tuple - 2 - 3 - : gamma_anti_sym: 0.933113 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.746556179j' + gamma_anti_sym: 0.933113 gamma_sym: 0.207599 gamma_total: 0.955928 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 2 state_b: 3 ? !!python/tuple - 2 - 4 - : gamma_anti_sym: 0.212609 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '-7e-09j' + gamma_anti_sym: 0.212609 gamma_sym: 0.929723 gamma_total: 0.953723 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 2 state_b: 4 ? !!python/tuple - 2 - 5 - : gamma_anti_sym: 0.499985 + : angular_momentum: + - !!python/complex '-1e-08j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499985 gamma_sym: 0.499985 gamma_total: 0.707086 + spin_matrices: + - &id006 + - - 0.0 + - *id006 + - *id006 state_a: 2 state_b: 5 ? !!python/tuple - 2 - 6 - : gamma_anti_sym: 0.499985 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499985 gamma_sym: 0.499985 gamma_total: 0.707086 + spin_matrices: + - &id007 + - - 0.0 + - *id007 + - *id007 state_a: 2 state_b: 6 ? !!python/tuple - 2 - 7 - : gamma_anti_sym: 0.499984 + : angular_momentum: + - !!python/complex '0.404106619j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499984 gamma_sym: 0.499984 gamma_total: 0.707085 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 2 state_b: 7 ? !!python/tuple - 3 - 1 - : gamma_anti_sym: 0.204081 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.204081 gamma_sym: 0.935442 gamma_total: 0.957445 + spin_matrices: + - &id008 + - - 0.0 + - *id008 + - *id008 state_a: 3 state_b: 1 ? !!python/tuple - 3 - 2 - : gamma_anti_sym: 0.933113 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '-0.746556179j' + gamma_anti_sym: 0.933113 gamma_sym: 0.207599 gamma_total: 0.955928 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 3 state_b: 2 ? !!python/tuple - 3 - 4 - : gamma_anti_sym: 0.011555 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.011555 gamma_sym: 0.990978 gamma_total: 0.991045 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 3 state_b: 4 ? !!python/tuple - 3 - 5 - : gamma_anti_sym: 0.464607 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '2.4e-07j' + - !!python/complex '0.0' + gamma_anti_sym: 0.464607 gamma_sym: 0.464607 gamma_total: 0.657053 + spin_matrices: + - &id009 + - - 0.0 + - *id009 + - *id009 state_a: 3 state_b: 5 ? !!python/tuple - 3 - 6 - : gamma_anti_sym: 0.464607 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.464607 gamma_sym: 0.464607 gamma_total: 0.657053 + spin_matrices: + - &id010 + - - 0.0 + - *id010 + - *id010 state_a: 3 state_b: 6 ? !!python/tuple - 3 - 7 - : gamma_anti_sym: 0.463107 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.625251132j' + - !!python/complex '0.0' + gamma_anti_sym: 0.463107 gamma_sym: 0.463107 gamma_total: 0.654932 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 3 state_b: 7 ? !!python/tuple - 4 - 1 - : gamma_anti_sym: 0.932061 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.932061 gamma_sym: 0.209175 gamma_total: 0.955244 + spin_matrices: + - &id011 + - - 0.0 + - *id011 + - *id011 state_a: 4 state_b: 1 ? !!python/tuple - 4 - 2 - : gamma_anti_sym: 0.212609 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '7e-09j' + gamma_anti_sym: 0.212609 gamma_sym: 0.929723 gamma_total: 0.953723 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 2 ? !!python/tuple - 4 - 3 - : gamma_anti_sym: 0.011555 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.011555 gamma_sym: 0.990978 gamma_total: 0.991045 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 3 ? !!python/tuple - 4 - 5 - : gamma_anti_sym: 0.463156 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '1.36e-07j' + - !!python/complex '0.0' + gamma_anti_sym: 0.463156 gamma_sym: 0.463156 gamma_total: 0.655002 + spin_matrices: + - &id012 + - - 0.0 + - *id012 + - *id012 state_a: 4 state_b: 5 ? !!python/tuple - 4 - 6 - : gamma_anti_sym: 0.463156 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.463156 gamma_sym: 0.463156 gamma_total: 0.655002 + spin_matrices: + - &id013 + - - 0.0 + - *id013 + - *id013 state_a: 4 state_b: 6 ? !!python/tuple - 4 - 7 - : gamma_anti_sym: 0.461772 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.371688185j' + - !!python/complex '0.0' + gamma_anti_sym: 0.461772 gamma_sym: 0.461772 gamma_total: 0.653045 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 7 ? !!python/tuple - 5 - 1 - : gamma_anti_sym: 0.5 + : angular_momentum: + - !!python/complex '0.57509524j' + - !!python/complex '2.03e-06j' + - !!python/complex '0.0' + gamma_anti_sym: 0.5 gamma_sym: 0.5 gamma_total: 0.707107 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 5 state_b: 1 ? !!python/tuple - 5 - 2 - : gamma_anti_sym: 0.499985 + : angular_momentum: + - !!python/complex '1e-08j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499985 gamma_sym: 0.499985 gamma_total: 0.707086 + spin_matrices: + - &id014 + - - 0.0 + - *id014 + - *id014 state_a: 5 state_b: 2 ? !!python/tuple - 5 - 3 - : gamma_anti_sym: 0.464607 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '-2.4e-07j' + - !!python/complex '0.0' + gamma_anti_sym: 0.464607 gamma_sym: 0.464607 gamma_total: 0.657053 + spin_matrices: + - &id015 + - - 0.0 + - *id015 + - *id015 state_a: 5 state_b: 3 ? !!python/tuple - 5 - 4 - : gamma_anti_sym: 0.463156 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '-1.36e-07j' + - !!python/complex '0.0' + gamma_anti_sym: 0.463156 gamma_sym: 0.463156 gamma_total: 0.655002 + spin_matrices: + - &id016 + - - 0.0 + - *id016 + - *id016 state_a: 5 state_b: 4 ? !!python/tuple - 5 - 6 - : gamma_anti_sym: 0.003702 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '-0.002115463j' + gamma_anti_sym: 0.003702 gamma_sym: 0.132503 gamma_total: 0.132554 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 5 state_b: 6 ? !!python/tuple - 5 - 7 - : gamma_anti_sym: 0.041106 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.041106 gamma_sym: 0.922403 gamma_total: 0.923318 + spin_matrices: + - &id017 + - - 0.0 + - *id017 + - *id017 state_a: 5 state_b: 7 ? !!python/tuple - 6 - 1 - : gamma_anti_sym: 0.5 + : angular_momentum: + - !!python/complex '2.03e-06j' + - !!python/complex '-0.575095137j' + - !!python/complex '0.0' + gamma_anti_sym: 0.5 gamma_sym: 0.5 gamma_total: 0.707107 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 6 state_b: 1 ? !!python/tuple - 6 - 2 - : gamma_anti_sym: 0.499985 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499985 gamma_sym: 0.499985 gamma_total: 0.707086 + spin_matrices: + - &id018 + - - 0.0 + - *id018 + - *id018 state_a: 6 state_b: 2 ? !!python/tuple - 6 - 3 - : gamma_anti_sym: 0.464607 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.464607 gamma_sym: 0.464607 gamma_total: 0.657053 + spin_matrices: + - &id019 + - - 0.0 + - *id019 + - *id019 state_a: 6 state_b: 3 ? !!python/tuple - 6 - 4 - : gamma_anti_sym: 0.463156 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.463156 gamma_sym: 0.463156 gamma_total: 0.655002 + spin_matrices: + - &id020 + - - 0.0 + - *id020 + - *id020 state_a: 6 state_b: 4 ? !!python/tuple - 6 - 5 - : gamma_anti_sym: 0.003702 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.002115463j' + gamma_anti_sym: 0.003702 gamma_sym: 0.132503 gamma_total: 0.132554 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 6 state_b: 5 ? !!python/tuple - 6 - 7 - : gamma_anti_sym: 0.064308 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '-1e-09j' + gamma_anti_sym: 0.064308 gamma_sym: 0.013464 gamma_total: 0.065703 + spin_matrices: + - &id021 + - - 0.0 + - *id021 + - *id021 state_a: 6 state_b: 7 ? !!python/tuple - 7 - 1 - : gamma_anti_sym: 0.5 + : angular_momentum: + - !!python/complex '1.2e-08j' + - !!python/complex '0.0' + - !!python/complex '-1e-09j' + gamma_anti_sym: 0.5 gamma_sym: 0.5 gamma_total: 0.707107 + spin_matrices: + - &id022 + - - 0.0 + - *id022 + - *id022 state_a: 7 state_b: 1 ? !!python/tuple - 7 - 2 - : gamma_anti_sym: 0.499984 + : angular_momentum: + - !!python/complex '-0.404106619j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499984 gamma_sym: 0.499984 gamma_total: 0.707085 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 7 state_b: 2 ? !!python/tuple - 7 - 3 - : gamma_anti_sym: 0.463107 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '-0.625251132j' + - !!python/complex '0.0' + gamma_anti_sym: 0.463107 gamma_sym: 0.463107 gamma_total: 0.654932 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 7 state_b: 3 ? !!python/tuple - 7 - 4 - : gamma_anti_sym: 0.461772 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '-0.371688185j' + - !!python/complex '0.0' + gamma_anti_sym: 0.461772 gamma_sym: 0.461772 gamma_total: 0.653045 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 7 state_b: 4 ? !!python/tuple - 7 - 5 - : gamma_anti_sym: 0.041106 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.041106 gamma_sym: 0.922403 gamma_total: 0.923318 + spin_matrices: + - &id023 + - - 0.0 + - *id023 + - *id023 state_a: 7 state_b: 5 ? !!python/tuple - 7 - 6 - : gamma_anti_sym: 0.064308 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1e-09j' + gamma_anti_sym: 0.064308 gamma_sym: 0.013464 gamma_total: 0.065703 + spin_matrices: + - &id024 + - - 0.0 + - *id024 + - *id024 state_a: 7 state_b: 6 rasci_dimensions: diff --git a/tests/Eth90_ras44.yaml b/tests/Eth90_ras44.yaml index fa4e46c..3ba3158 100644 --- a/tests/Eth90_ras44.yaml +++ b/tests/Eth90_ras44.yaml @@ -1,7 +1,7 @@ excited_states: - configurations: - alpha: '1010' - amplitude: -0.70555919336509 + amplitude: -0.70555919336535 beta: '1100' hole: '' occupations: @@ -85,7 +85,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.70555919336567 + amplitude: 0.70555919336541 beta: '1010' hole: '' occupations: @@ -186,7 +186,7 @@ excited_states: transition_moment: null - configurations: - alpha: '1010' - amplitude: 0.70541805375865 + amplitude: 0.7054180537584 beta: '1100' hole: '' occupations: @@ -270,7 +270,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.70541805375808 + amplitude: 0.70541805375834 beta: '1010' hole: '' occupations: @@ -374,7 +374,7 @@ excited_states: - 0.0 - configurations: - alpha: '1010' - amplitude: -0.65296708061154 + amplitude: -0.6529670806134 beta: '1010' hole: '' occupations: @@ -458,7 +458,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.65296727733584 + amplitude: 0.65296727733399 beta: '1100' hole: '' occupations: @@ -542,7 +542,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 0.15256244130488 + amplitude: 0.15256244130532 beta: '1110' hole: '5' occupations: @@ -626,7 +626,7 @@ excited_states: - 0 part: '' - alpha: '1110' - amplitude: 0.15256244130488 + amplitude: 0.15256244130532 beta: '1010' hole: '5' occupations: @@ -710,7 +710,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -0.15256248703933 + amplitude: -0.1525624870389 beta: '1110' hole: '6' occupations: @@ -794,7 +794,7 @@ excited_states: - 0 part: '' - alpha: '1110' - amplitude: -0.15256248703933 + amplitude: -0.1525624870389 beta: '1100' hole: '6' occupations: @@ -898,7 +898,7 @@ excited_states: - 0.0 - configurations: - alpha: '1010' - amplitude: 0.64913342674995 + amplitude: 0.64913342674809 beta: '1010' hole: '' occupations: @@ -982,7 +982,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.64913322889731 + amplitude: 0.64913322889919 beta: '1100' hole: '' occupations: @@ -1066,7 +1066,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: -0.15112396361085 + amplitude: -0.15112396361042 beta: '1110' hole: '5' occupations: @@ -1150,7 +1150,7 @@ excited_states: - 0 part: '' - alpha: '1110' - amplitude: -0.15112396361085 + amplitude: -0.15112396361042 beta: '1010' hole: '5' occupations: @@ -1234,7 +1234,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -0.15112391746033 + amplitude: -0.15112391746076 beta: '1110' hole: '6' occupations: @@ -1318,7 +1318,7 @@ excited_states: - 0 part: '' - alpha: '1110' - amplitude: -0.15112391746033 + amplitude: -0.15112391746076 beta: '1100' hole: '6' occupations: @@ -1422,7 +1422,7 @@ excited_states: - 0.0 - configurations: - alpha: '0110' - amplitude: -0.33956084281945 + amplitude: 0.33956084281672 beta: '1100' hole: '' occupations: @@ -1506,7 +1506,7 @@ excited_states: - 0 part: '' - alpha: '1000' - amplitude: 0.28210924180189 + amplitude: -0.28210924179292 beta: '1010' hole: '' occupations: @@ -1590,7 +1590,7 @@ excited_states: - 0 part: '11' - alpha: '1001' - amplitude: 0.52284648582012 + amplitude: -0.52284648585945 beta: '1010' hole: '' occupations: @@ -1674,7 +1674,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: -0.28210924178757 + amplitude: 0.28210924179561 beta: '1000' hole: '' occupations: @@ -1758,7 +1758,7 @@ excited_states: - 0 part: '11' - alpha: '1010' - amplitude: -0.52284648588697 + amplitude: 0.52284648584715 beta: '1001' hole: '' occupations: @@ -1842,7 +1842,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.33956084281401 + amplitude: -0.33956084281773 beta: '0110' hole: '' occupations: @@ -1926,7 +1926,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.11348546383304 + amplitude: -0.11348546382924 beta: '1110' hole: '4' occupations: @@ -2010,7 +2010,7 @@ excited_states: - 0 part: '' - alpha: '1110' - amplitude: -0.1134854638265 + amplitude: 0.11348546383045 beta: '1100' hole: '4' occupations: @@ -2102,7 +2102,7 @@ excited_states: - 0.0 - 0.8531 dipole_moment_units: ua - excitation_energy: 8.103825139969 + excitation_energy: 8.10382513997 excitation_energy_units: eV multiplicity: '2.0000' oscillator_strength: 0.003007 @@ -2114,7 +2114,7 @@ excited_states: - 0.0 - configurations: - alpha: '0110' - amplitude: 0.33956055511235 + amplitude: 0.3395605551124 beta: '1010' hole: '' occupations: @@ -2198,7 +2198,7 @@ excited_states: - 0 part: '' - alpha: '1000' - amplitude: 0.28214378286991 + amplitude: 0.28214378286988 beta: '1100' hole: '' occupations: @@ -2282,7 +2282,7 @@ excited_states: - 0 part: '11' - alpha: '1001' - amplitude: -0.5228303312908 + amplitude: -0.52283033129073 beta: '1100' hole: '' occupations: @@ -2366,7 +2366,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: -0.33956137966001 + amplitude: -0.3395613796601 beta: '0110' hole: '' occupations: @@ -2450,7 +2450,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -0.2821394304279 + amplitude: -0.28213943042778 beta: '1000' hole: '' occupations: @@ -2534,7 +2534,7 @@ excited_states: - 0 part: '11' - alpha: '1100' - amplitude: 0.52282709240697 + amplitude: 0.52282709240676 beta: '1001' hole: '' occupations: @@ -2618,7 +2618,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 0.11350543294945 + amplitude: 0.11350543294951 beta: '1110' hole: '4' occupations: @@ -2702,7 +2702,7 @@ excited_states: - 0 part: '' - alpha: '1110' - amplitude: -0.11348483419111 + amplitude: -0.11348483419115 beta: '1010' hole: '4' occupations: @@ -2806,7 +2806,7 @@ excited_states: - 0.0 - configurations: - alpha: '0110' - amplitude: 0.59394450583834 + amplitude: -0.59394450570177 beta: '1100' hole: '' occupations: @@ -2890,7 +2890,7 @@ excited_states: - 0 part: '' - alpha: '1000' - amplitude: 0.16380415592546 + amplitude: -0.16380415544329 beta: '1010' hole: '' occupations: @@ -2974,7 +2974,7 @@ excited_states: - 0 part: '11' - alpha: '1001' - amplitude: 0.30424214763373 + amplitude: -0.30424214705171 beta: '1010' hole: '' occupations: @@ -3058,7 +3058,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: -0.16380415511161 + amplitude: 0.16380415559392 beta: '1000' hole: '' occupations: @@ -3142,7 +3142,7 @@ excited_states: - 0 part: '11' - alpha: '1010' - amplitude: -0.30424214665053 + amplitude: 0.30424214723372 beta: '1001' hole: '' occupations: @@ -3226,7 +3226,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -0.59394450560839 + amplitude: 0.59394450574435 beta: '0110' hole: '' occupations: @@ -3332,337 +3332,985 @@ interstate_properties: ? !!python/tuple - 1 - 2 - : gamma_anti_sym: 0.004472 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.004472 gamma_sym: 0.998721 gamma_total: 0.998731 + spin_matrices: + - &id001 + - - 0.0 + - *id001 + - *id001 state_a: 1 state_b: 2 ? !!python/tuple - 1 - 3 - : gamma_anti_sym: 0.179744 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.179744 gamma_sym: 0.938909 gamma_total: 0.955959 + spin_matrices: + - &id002 + - - 0.0 + - *id002 + - *id002 state_a: 1 state_b: 3 ? !!python/tuple - 1 - 4 - : gamma_anti_sym: 0.9339 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.9339 gamma_sym: 0.182698 gamma_total: 0.951603 + spin_matrices: + - &id003 + - - 0.0 + - *id003 + - *id003 state_a: 1 state_b: 4 ? !!python/tuple - 1 - 5 - : gamma_anti_sym: 0.483441 + : angular_momentum: + - !!python/complex '2.87e-07j' + - !!python/complex '0.455319492j' + - !!python/complex '0.0' + gamma_anti_sym: 0.483441 gamma_sym: 0.503847 gamma_total: 0.698268 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 1 state_b: 5 ? !!python/tuple - 1 - 6 - : gamma_anti_sym: 0.483443 + : angular_momentum: + - !!python/complex '-0.455351715j' + - !!python/complex '2.87e-07j' + - !!python/complex '0.0' + gamma_anti_sym: 0.483443 gamma_sym: 0.50385 gamma_total: 0.69827 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 1 state_b: 6 ? !!python/tuple - 1 - 7 - : gamma_anti_sym: 0.499479 + : angular_momentum: + - !!python/complex '2e-08j' + - !!python/complex '-0.811311517j' + - !!python/complex '0.0' + gamma_anti_sym: 0.499479 gamma_sym: 0.490253 gamma_total: 0.699877 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 1 state_b: 7 ? !!python/tuple - 2 - 1 - : gamma_anti_sym: 0.004472 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.004472 gamma_sym: 0.998721 gamma_total: 0.998731 + spin_matrices: + - &id004 + - - 0.0 + - *id004 + - *id004 state_a: 2 state_b: 1 ? !!python/tuple - 2 - 3 - : gamma_anti_sym: 0.936804 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '-0.706767712j' + gamma_anti_sym: 0.936804 gamma_sym: 0.182726 gamma_total: 0.954458 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 2 state_b: 3 ? !!python/tuple - 2 - 4 - : gamma_anti_sym: 0.185516 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.07e-07j' + gamma_anti_sym: 0.185516 gamma_sym: 0.931988 gamma_total: 0.950272 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 2 state_b: 4 ? !!python/tuple - 2 - 5 - : gamma_anti_sym: 0.491916 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.491916 gamma_sym: 0.498084 gamma_total: 0.700049 + spin_matrices: + - &id005 + - - 0.0 + - *id005 + - *id005 state_a: 2 state_b: 5 ? !!python/tuple - 2 - 6 - : gamma_anti_sym: 0.491916 + : angular_momentum: + - !!python/complex '1.2215e-05j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.491916 gamma_sym: 0.498083 gamma_total: 0.700048 + spin_matrices: + - &id006 + - - 0.0 + - *id006 + - *id006 state_a: 2 state_b: 6 ? !!python/tuple - 2 - 7 - : gamma_anti_sym: 0.495552 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.495552 gamma_sym: 0.493835 gamma_total: 0.699603 + spin_matrices: + - &id007 + - - 0.0 + - *id007 + - *id007 state_a: 2 state_b: 7 ? !!python/tuple - 3 - 1 - : gamma_anti_sym: 0.179744 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.179744 gamma_sym: 0.938909 gamma_total: 0.955959 + spin_matrices: + - &id008 + - - 0.0 + - *id008 + - *id008 state_a: 3 state_b: 1 ? !!python/tuple - 3 - 2 - : gamma_anti_sym: 0.936804 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.706767712j' + gamma_anti_sym: 0.936804 gamma_sym: 0.182726 gamma_total: 0.954458 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 3 state_b: 2 ? !!python/tuple - 3 - 4 - : gamma_anti_sym: 0.011683 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.011683 gamma_sym: 1.002658 gamma_total: 1.002726 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 3 state_b: 4 ? !!python/tuple - 3 - 5 - : gamma_anti_sym: 0.490898 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.490898 gamma_sym: 0.477471 gamma_total: 0.684806 + spin_matrices: + - &id009 + - - 0.0 + - *id009 + - *id009 state_a: 3 state_b: 5 ? !!python/tuple - 3 - 6 - : gamma_anti_sym: 0.490897 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '1.7093e-05j' + - !!python/complex '0.0' + gamma_anti_sym: 0.490897 gamma_sym: 0.47747 gamma_total: 0.684805 + spin_matrices: + - &id010 + - - 0.0 + - *id010 + - *id010 state_a: 3 state_b: 6 ? !!python/tuple - 3 - 7 - : gamma_anti_sym: 0.485235 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.485235 gamma_sym: 0.485105 gamma_total: 0.686134 + spin_matrices: + - &id011 + - - 0.0 + - *id011 + - *id011 state_a: 3 state_b: 7 ? !!python/tuple - 4 - 1 - : gamma_anti_sym: 0.9339 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.9339 gamma_sym: 0.182698 gamma_total: 0.951603 + spin_matrices: + - &id012 + - - 0.0 + - *id012 + - *id012 state_a: 4 state_b: 1 ? !!python/tuple - 4 - 2 - : gamma_anti_sym: 0.185516 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '-1.07e-07j' + gamma_anti_sym: 0.185516 gamma_sym: 0.931988 gamma_total: 0.950272 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 2 ? !!python/tuple - 4 - 3 - : gamma_anti_sym: 0.011683 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.011683 gamma_sym: 1.002658 gamma_total: 1.002726 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 3 ? !!python/tuple - 4 - 5 - : gamma_anti_sym: 0.44614 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.44614 gamma_sym: 0.514643 gamma_total: 0.6811 + spin_matrices: + - &id013 + - - 0.0 + - *id013 + - *id013 state_a: 4 state_b: 5 ? !!python/tuple - 4 - 6 - : gamma_anti_sym: 0.44614 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '3.134e-06j' + - !!python/complex '0.0' + gamma_anti_sym: 0.44614 gamma_sym: 0.51464 gamma_total: 0.681098 + spin_matrices: + - &id014 + - - 0.0 + - *id014 + - *id014 state_a: 4 state_b: 6 ? !!python/tuple - 4 - 7 - : gamma_anti_sym: 0.453278 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.453278 gamma_sym: 0.522035 gamma_total: 0.691362 + spin_matrices: + - &id015 + - - 0.0 + - *id015 + - *id015 state_a: 4 state_b: 7 ? !!python/tuple - 5 - 1 - : gamma_anti_sym: 0.483441 + : angular_momentum: + - !!python/complex '-2.87e-07j' + - !!python/complex '-0.455319492j' + - !!python/complex '0.0' + gamma_anti_sym: 0.483441 gamma_sym: 0.503847 gamma_total: 0.698268 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 5 state_b: 1 ? !!python/tuple - 5 - 2 - : gamma_anti_sym: 0.491916 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.491916 gamma_sym: 0.498084 gamma_total: 0.700049 + spin_matrices: + - &id016 + - - 0.0 + - *id016 + - *id016 state_a: 5 state_b: 2 ? !!python/tuple - 5 - 3 - : gamma_anti_sym: 0.490898 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.490898 gamma_sym: 0.477471 gamma_total: 0.684806 + spin_matrices: + - &id017 + - - 0.0 + - *id017 + - *id017 state_a: 5 state_b: 3 ? !!python/tuple - 5 - 4 - : gamma_anti_sym: 0.44614 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.44614 gamma_sym: 0.514643 gamma_total: 0.6811 + spin_matrices: + - &id018 + - - 0.0 + - *id018 + - *id018 state_a: 5 state_b: 4 ? !!python/tuple - 5 - 6 - : gamma_anti_sym: 0.103749 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '-0.130734215j' + gamma_anti_sym: 0.103749 gamma_sym: 0.303223 gamma_total: 0.320481 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 5 state_b: 6 ? !!python/tuple - 5 - 7 - : gamma_anti_sym: 0.075347 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '-1.35e-07j' + gamma_anti_sym: 0.075347 gamma_sym: 0.737421 gamma_total: 0.74126 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 5 state_b: 7 ? !!python/tuple - 6 - 1 - : gamma_anti_sym: 0.483443 + : angular_momentum: + - !!python/complex '0.455351715j' + - !!python/complex '-2.87e-07j' + - !!python/complex '0.0' + gamma_anti_sym: 0.483443 gamma_sym: 0.50385 gamma_total: 0.69827 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 6 state_b: 1 ? !!python/tuple - 6 - 2 - : gamma_anti_sym: 0.491916 + : angular_momentum: + - !!python/complex '-1.2215e-05j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.491916 gamma_sym: 0.498083 gamma_total: 0.700048 + spin_matrices: + - &id019 + - - 0.0 + - *id019 + - *id019 state_a: 6 state_b: 2 ? !!python/tuple - 6 - 3 - : gamma_anti_sym: 0.490897 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '-1.7093e-05j' + - !!python/complex '0.0' + gamma_anti_sym: 0.490897 gamma_sym: 0.47747 gamma_total: 0.684805 + spin_matrices: + - &id020 + - - 0.0 + - *id020 + - *id020 state_a: 6 state_b: 3 ? !!python/tuple - 6 - 4 - : gamma_anti_sym: 0.44614 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '-3.134e-06j' + - !!python/complex '0.0' + gamma_anti_sym: 0.44614 gamma_sym: 0.51464 gamma_total: 0.681098 + spin_matrices: + - &id021 + - - 0.0 + - *id021 + - *id021 state_a: 6 state_b: 4 ? !!python/tuple - 6 - 5 - : gamma_anti_sym: 0.103749 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.130734215j' + gamma_anti_sym: 0.103749 gamma_sym: 0.303223 gamma_total: 0.320481 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 6 state_b: 5 ? !!python/tuple - 6 - 7 - : gamma_anti_sym: 0.310257 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.205974389j' + gamma_anti_sym: 0.310257 gamma_sym: 0.082234 gamma_total: 0.32097 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 6 state_b: 7 ? !!python/tuple - 7 - 1 - : gamma_anti_sym: 0.499479 + : angular_momentum: + - !!python/complex '-2e-08j' + - !!python/complex '0.811311517j' + - !!python/complex '0.0' + gamma_anti_sym: 0.499479 gamma_sym: 0.490253 gamma_total: 0.699877 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 7 state_b: 1 ? !!python/tuple - 7 - 2 - : gamma_anti_sym: 0.495552 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.495552 gamma_sym: 0.493835 gamma_total: 0.699603 + spin_matrices: + - &id022 + - - 0.0 + - *id022 + - *id022 state_a: 7 state_b: 2 ? !!python/tuple - 7 - 3 - : gamma_anti_sym: 0.485235 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.485235 gamma_sym: 0.485105 gamma_total: 0.686134 + spin_matrices: + - &id023 + - - 0.0 + - *id023 + - *id023 state_a: 7 state_b: 3 ? !!python/tuple - 7 - 4 - : gamma_anti_sym: 0.453278 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.453278 gamma_sym: 0.522035 gamma_total: 0.691362 + spin_matrices: + - &id024 + - - 0.0 + - *id024 + - *id024 state_a: 7 state_b: 4 ? !!python/tuple - 7 - 5 - : gamma_anti_sym: 0.075347 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.35e-07j' + gamma_anti_sym: 0.075347 gamma_sym: 0.737421 gamma_total: 0.74126 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 7 state_b: 5 ? !!python/tuple - 7 - 6 - : gamma_anti_sym: 0.310257 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '-0.205974389j' + gamma_anti_sym: 0.310257 gamma_sym: 0.082234 gamma_total: 0.32097 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 7 state_b: 6 rasci_dimensions: diff --git a/tests/Eth90_ras66.yaml b/tests/Eth90_ras66.yaml index 6dcb0ad..63588f4 100644 --- a/tests/Eth90_ras66.yaml +++ b/tests/Eth90_ras66.yaml @@ -1,7 +1,7 @@ excited_states: - configurations: - alpha: '110100' - amplitude: -0.70103994402897 + amplitude: -0.70103994403207 beta: '111000' hole: '' occupations: @@ -85,7 +85,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.70103994403643 + amplitude: 0.70103994403333 beta: '110100' hole: '' occupations: @@ -186,7 +186,7 @@ excited_states: transition_moment: null - configurations: - alpha: '110100' - amplitude: 0.70009153583449 + amplitude: 0.70009153583138 beta: '111000' hole: '' occupations: @@ -270,7 +270,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.70009153582701 + amplitude: 0.70009153583012 beta: '110100' hole: '' occupations: @@ -374,7 +374,7 @@ excited_states: - 0.0 - configurations: - alpha: '011100' - amplitude: -0.21972940596728 + amplitude: -0.21972940596731 beta: '111000' hole: '' occupations: @@ -458,7 +458,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: -0.21972940596728 + amplitude: -0.21972940596731 beta: '011100' hole: '' occupations: @@ -542,7 +542,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.910412617566 + amplitude: 0.91041261756596 beta: '111000' hole: '' occupations: @@ -646,7 +646,7 @@ excited_states: - 0.0 - configurations: - alpha: '110100' - amplitude: 0.92155088362554 + amplitude: 0.92155088362551 beta: '110100' hole: '' occupations: @@ -730,7 +730,7 @@ excited_states: - 0 part: '' - alpha: '110100' - amplitude: 0.19367320283885 + amplitude: -0.19367320283887 beta: '111100' hole: '5' occupations: @@ -814,7 +814,7 @@ excited_states: - 0 part: '' - alpha: '111100' - amplitude: 0.19367320283885 + amplitude: -0.19367320283887 beta: '110100' hole: '5' occupations: @@ -918,7 +918,7 @@ excited_states: - 0.0 - configurations: - alpha: '101100' - amplitude: -0.22437246221047 + amplitude: 0.2243724622105 beta: '111000' hole: '' occupations: @@ -1002,7 +1002,7 @@ excited_states: - 0 part: '' - alpha: '110001' - amplitude: 0.34298762246046 + amplitude: -0.34298762246106 beta: '110100' hole: '' occupations: @@ -1086,7 +1086,7 @@ excited_states: - 0 part: '' - alpha: '110010' - amplitude: 0.53719177143449 + amplitude: -0.53719177143405 beta: '110100' hole: '' occupations: @@ -1170,7 +1170,7 @@ excited_states: - 0 part: '' - alpha: '110100' - amplitude: -0.34298762246047 + amplitude: 0.34298762246111 beta: '110001' hole: '' occupations: @@ -1254,7 +1254,7 @@ excited_states: - 0 part: '' - alpha: '110100' - amplitude: -0.53719177143446 + amplitude: 0.53719177143404 beta: '110010' hole: '' occupations: @@ -1338,7 +1338,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.2243724622104 + amplitude: -0.22437246221047 beta: '101100' hole: '' occupations: @@ -1422,7 +1422,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.10208407007441 + amplitude: -0.10208407007441 beta: '111100' hole: '4' occupations: @@ -1506,7 +1506,7 @@ excited_states: - 0 part: '' - alpha: '111100' - amplitude: -0.10208407007442 + amplitude: 0.10208407007442 beta: '111000' hole: '4' occupations: @@ -1598,7 +1598,7 @@ excited_states: - 0.0 - 0.8784 dipole_moment_units: ua - excitation_energy: 7.702658931389 + excitation_energy: 7.70265893139 excitation_energy_units: eV multiplicity: '2.0000' oscillator_strength: 0.004008 @@ -1610,7 +1610,7 @@ excited_states: - 0.0 - configurations: - alpha: '101100' - amplitude: -0.19922199669896 + amplitude: -0.19922199669923 beta: '110100' hole: '' occupations: @@ -1694,7 +1694,7 @@ excited_states: - 0 part: '' - alpha: '110001' - amplitude: -0.29288377972745 + amplitude: -0.29288377972662 beta: '111000' hole: '' occupations: @@ -1778,7 +1778,7 @@ excited_states: - 0 part: '' - alpha: '110010' - amplitude: 0.57507956850442 + amplitude: 0.5750795685046 beta: '111000' hole: '' occupations: @@ -1862,7 +1862,7 @@ excited_states: - 0 part: '' - alpha: '110100' - amplitude: 0.19923408421714 + amplitude: 0.19923408421724 beta: '101100' hole: '' occupations: @@ -1946,7 +1946,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.29284545605038 + amplitude: 0.29284545604963 beta: '110001' hole: '' occupations: @@ -2030,7 +2030,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: -0.57504017255107 + amplitude: -0.57504017255151 beta: '110010' hole: '' occupations: @@ -2134,7 +2134,7 @@ excited_states: - 0.0 - configurations: - alpha: '101100' - amplitude: 0.12717799788575 + amplitude: 0.12717799788573 beta: '111000' hole: '' occupations: @@ -2218,7 +2218,7 @@ excited_states: - 0 part: '' - alpha: '110001' - amplitude: 0.46001828369 + amplitude: 0.46001828369053 beta: '110100' hole: '' occupations: @@ -2302,7 +2302,7 @@ excited_states: - 0 part: '' - alpha: '110010' - amplitude: 0.4859183462409 + amplitude: 0.48591834624035 beta: '110100' hole: '' occupations: @@ -2386,7 +2386,7 @@ excited_states: - 0 part: '' - alpha: '110100' - amplitude: 0.46001828368995 + amplitude: 0.46001828369041 beta: '110001' hole: '' occupations: @@ -2470,7 +2470,7 @@ excited_states: - 0 part: '' - alpha: '110100' - amplitude: 0.48591834624078 + amplitude: 0.48591834624033 beta: '110010' hole: '' occupations: @@ -2554,7 +2554,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.1271779978854 + amplitude: 0.12717799788559 beta: '101100' hole: '' occupations: @@ -2646,7 +2646,7 @@ excited_states: - 0.0 - 1.1594 dipole_moment_units: ua - excitation_energy: 8.177884967729 + excitation_energy: 8.17788496773 excitation_energy_units: eV multiplicity: '0.0000' oscillator_strength: 0.0 @@ -2660,337 +2660,841 @@ interstate_properties: ? !!python/tuple - 1 - 2 - : gamma_anti_sym: 0.006631 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.006631 gamma_sym: 0.996347 gamma_total: 0.996369 + spin_matrices: + - &id001 + - - 0.0 + - *id001 + - *id001 state_a: 1 state_b: 2 ? !!python/tuple - 1 - 3 - : gamma_anti_sym: 0.713702 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.713702 gamma_sym: 0.630821 gamma_total: 0.952526 + spin_matrices: + - &id002 + - - 0.0 + - *id002 + - *id002 state_a: 1 state_b: 3 ? !!python/tuple - 1 - 4 - : gamma_anti_sym: 0.625326 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.625326 gamma_sym: 0.71872 gamma_total: 0.952676 + spin_matrices: + - &id003 + - - 0.0 + - *id003 + - *id003 state_a: 1 state_b: 4 ? !!python/tuple - 1 - 5 - : gamma_anti_sym: 0.475817 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.352875151j' + - !!python/complex '0.0' + gamma_anti_sym: 0.475817 gamma_sym: 0.498514 gamma_total: 0.689143 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 1 state_b: 5 ? !!python/tuple - 1 - 6 - : gamma_anti_sym: 0.478609 + : angular_momentum: + - !!python/complex '0.249572185j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.478609 gamma_sym: 0.498124 gamma_total: 0.690793 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 1 state_b: 6 ? !!python/tuple - 1 - 7 - : gamma_anti_sym: 0.485336 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.485336 gamma_sym: 0.492891 gamma_total: 0.691732 + spin_matrices: + - &id004 + - - 0.0 + - *id004 + - *id004 state_a: 1 state_b: 7 ? !!python/tuple - 2 - 1 - : gamma_anti_sym: 0.006631 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.006631 gamma_sym: 0.996347 gamma_total: 0.996369 + spin_matrices: + - &id005 + - - 0.0 + - *id005 + - *id005 state_a: 2 state_b: 1 ? !!python/tuple - 2 - 3 - : gamma_anti_sym: 0.628524 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '-0.471429934j' + gamma_anti_sym: 0.628524 gamma_sym: 0.712386 gamma_total: 0.950019 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 2 state_b: 3 ? !!python/tuple - 2 - 4 - : gamma_anti_sym: 0.71702 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.57184417j' + gamma_anti_sym: 0.71702 gamma_sym: 0.624244 gamma_total: 0.950683 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 2 state_b: 4 ? !!python/tuple - 2 - 5 - : gamma_anti_sym: 0.482796 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.482796 gamma_sym: 0.496598 gamma_total: 0.692605 + spin_matrices: + - &id006 + - - 0.0 + - *id006 + - *id006 state_a: 2 state_b: 5 ? !!python/tuple - 2 - 6 - : gamma_anti_sym: 0.486795 + : angular_momentum: + - !!python/complex '-5.1008e-05j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.486795 gamma_sym: 0.496273 gamma_total: 0.695166 + spin_matrices: + - &id007 + - - 0.0 + - *id007 + - *id007 state_a: 2 state_b: 6 ? !!python/tuple - 2 - 7 - : gamma_anti_sym: 0.476381 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '-0.34456723j' + - !!python/complex '0.0' + gamma_anti_sym: 0.476381 gamma_sym: 0.498594 gamma_total: 0.689591 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 2 state_b: 7 ? !!python/tuple - 3 - 1 - : gamma_anti_sym: 0.713702 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.713702 gamma_sym: 0.630821 gamma_total: 0.952526 + spin_matrices: + - &id008 + - - 0.0 + - *id008 + - *id008 state_a: 3 state_b: 1 ? !!python/tuple - 3 - 2 - : gamma_anti_sym: 0.628524 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.471429934j' + gamma_anti_sym: 0.628524 gamma_sym: 0.712386 gamma_total: 0.950019 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 3 state_b: 2 ? !!python/tuple - 3 - 4 - : gamma_anti_sym: 0.014074 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.014074 gamma_sym: 0.139207 gamma_total: 0.139917 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 3 state_b: 4 ? !!python/tuple - 3 - 5 - : gamma_anti_sym: 0.232554 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.232554 gamma_sym: 0.26378 gamma_total: 0.351655 + spin_matrices: + - &id009 + - - 0.0 + - *id009 + - *id009 state_a: 3 state_b: 5 ? !!python/tuple - 3 - 6 - : gamma_anti_sym: 0.620563 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '1.2015e-05j' + - !!python/complex '0.0' + gamma_anti_sym: 0.620563 gamma_sym: 0.660203 gamma_total: 0.906072 + spin_matrices: + - &id010 + - - 0.0 + - *id010 + - *id010 state_a: 3 state_b: 6 ? !!python/tuple - 3 - 7 - : gamma_anti_sym: 0.171679 + : angular_momentum: + - !!python/complex '-0.06490063j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.171679 gamma_sym: 0.149241 gamma_total: 0.227478 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 3 state_b: 7 ? !!python/tuple - 4 - 1 - : gamma_anti_sym: 0.625326 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.625326 gamma_sym: 0.71872 gamma_total: 0.952676 + spin_matrices: + - &id011 + - - 0.0 + - *id011 + - *id011 state_a: 4 state_b: 1 ? !!python/tuple - 4 - 2 - : gamma_anti_sym: 0.71702 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '-0.57184417j' + gamma_anti_sym: 0.71702 gamma_sym: 0.624244 gamma_total: 0.950683 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 2 ? !!python/tuple - 4 - 3 - : gamma_anti_sym: 0.014074 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.014074 gamma_sym: 0.139207 gamma_total: 0.139917 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 3 ? !!python/tuple - 4 - 5 - : gamma_anti_sym: 0.610795 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.610795 gamma_sym: 0.644985 gamma_total: 0.8883 + spin_matrices: + - &id012 + - - 0.0 + - *id012 + - *id012 state_a: 4 state_b: 5 ? !!python/tuple - 4 - 6 - : gamma_anti_sym: 0.219888 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '4.594e-06j' + - !!python/complex '0.0' + gamma_anti_sym: 0.219888 gamma_sym: 0.222002 gamma_total: 0.312467 + spin_matrices: + - &id013 + - - 0.0 + - *id013 + - *id013 state_a: 4 state_b: 6 ? !!python/tuple - 4 - 7 - : gamma_anti_sym: 0.657469 + : angular_momentum: + - !!python/complex '0.823153891j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.657469 gamma_sym: 0.633596 gamma_total: 0.913076 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 7 ? !!python/tuple - 5 - 1 - : gamma_anti_sym: 0.475817 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '-0.352875151j' + - !!python/complex '0.0' + gamma_anti_sym: 0.475817 gamma_sym: 0.498514 gamma_total: 0.689143 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 5 state_b: 1 ? !!python/tuple - 5 - 2 - : gamma_anti_sym: 0.482796 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.482796 gamma_sym: 0.496598 gamma_total: 0.692605 + spin_matrices: + - &id014 + - - 0.0 + - *id014 + - *id014 state_a: 5 state_b: 2 ? !!python/tuple - 5 - 3 - : gamma_anti_sym: 0.232554 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.232554 gamma_sym: 0.26378 gamma_total: 0.351655 + spin_matrices: + - &id015 + - - 0.0 + - *id015 + - *id015 state_a: 5 state_b: 3 ? !!python/tuple - 5 - 4 - : gamma_anti_sym: 0.610795 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.610795 gamma_sym: 0.644985 gamma_total: 0.8883 + spin_matrices: + - &id016 + - - 0.0 + - *id016 + - *id016 state_a: 5 state_b: 4 ? !!python/tuple - 5 - 6 - : gamma_anti_sym: 0.187555 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.192816477j' + gamma_anti_sym: 0.187555 gamma_sym: 0.260812 gamma_total: 0.321247 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 5 state_b: 6 ? !!python/tuple - 5 - 7 - : gamma_anti_sym: 0.098577 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.098577 gamma_sym: 0.926184 gamma_total: 0.931415 + spin_matrices: + - &id017 + - - 0.0 + - *id017 + - *id017 state_a: 5 state_b: 7 ? !!python/tuple - 6 - 1 - : gamma_anti_sym: 0.478609 + : angular_momentum: + - !!python/complex '-0.249572185j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.478609 gamma_sym: 0.498124 gamma_total: 0.690793 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 6 state_b: 1 ? !!python/tuple - 6 - 2 - : gamma_anti_sym: 0.486795 + : angular_momentum: + - !!python/complex '5.1008e-05j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.486795 gamma_sym: 0.496273 gamma_total: 0.695166 + spin_matrices: + - &id018 + - - 0.0 + - *id018 + - *id018 state_a: 6 state_b: 2 ? !!python/tuple - 6 - 3 - : gamma_anti_sym: 0.620563 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '-1.2015e-05j' + - !!python/complex '0.0' + gamma_anti_sym: 0.620563 gamma_sym: 0.660203 gamma_total: 0.906072 + spin_matrices: + - &id019 + - - 0.0 + - *id019 + - *id019 state_a: 6 state_b: 3 ? !!python/tuple - 6 - 4 - : gamma_anti_sym: 0.219888 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '-4.594e-06j' + - !!python/complex '0.0' + gamma_anti_sym: 0.219888 gamma_sym: 0.222002 gamma_total: 0.312467 + spin_matrices: + - &id020 + - - 0.0 + - *id020 + - *id020 state_a: 6 state_b: 4 ? !!python/tuple - 6 - 5 - : gamma_anti_sym: 0.187555 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '-0.192816477j' + gamma_anti_sym: 0.187555 gamma_sym: 0.260812 gamma_total: 0.321247 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 6 state_b: 5 ? !!python/tuple - 6 - 7 - : gamma_anti_sym: 0.176498 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.1365e-05j' + gamma_anti_sym: 0.176498 gamma_sym: 0.146362 gamma_total: 0.229289 + spin_matrices: + - &id021 + - - 0.0 + - *id021 + - *id021 state_a: 6 state_b: 7 ? !!python/tuple - 7 - 1 - : gamma_anti_sym: 0.485336 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.485336 gamma_sym: 0.492891 gamma_total: 0.691732 + spin_matrices: + - &id022 + - - 0.0 + - *id022 + - *id022 state_a: 7 state_b: 1 ? !!python/tuple - 7 - 2 - : gamma_anti_sym: 0.476381 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.34456723j' + - !!python/complex '0.0' + gamma_anti_sym: 0.476381 gamma_sym: 0.498594 gamma_total: 0.689591 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 7 state_b: 2 ? !!python/tuple - 7 - 3 - : gamma_anti_sym: 0.171679 + : angular_momentum: + - !!python/complex '0.06490063j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.171679 gamma_sym: 0.149241 gamma_total: 0.227478 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 7 state_b: 3 ? !!python/tuple - 7 - 4 - : gamma_anti_sym: 0.657469 + : angular_momentum: + - !!python/complex '-0.823153891j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.657469 gamma_sym: 0.633596 gamma_total: 0.913076 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 7 state_b: 4 ? !!python/tuple - 7 - 5 - : gamma_anti_sym: 0.098577 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.098577 gamma_sym: 0.926184 gamma_total: 0.931415 + spin_matrices: + - &id023 + - - 0.0 + - *id023 + - *id023 state_a: 7 state_b: 5 ? !!python/tuple - 7 - 6 - : gamma_anti_sym: 0.176498 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '-1.1365e-05j' + gamma_anti_sym: 0.176498 gamma_sym: 0.146362 gamma_total: 0.229289 + spin_matrices: + - &id024 + - - 0.0 + - *id024 + - *id024 state_a: 7 state_b: 6 rasci_dimensions: diff --git a/tests/EthDist_ras22.yaml b/tests/EthDist_ras22.yaml index 486bd02..122c6c6 100644 --- a/tests/EthDist_ras22.yaml +++ b/tests/EthDist_ras22.yaml @@ -109,7 +109,7 @@ excited_states: - 0 part: '' - alpha: '01' - amplitude: 0.11244693244643 + amplitude: 0.11244693244642 beta: '10' hole: '' occupations: @@ -217,7 +217,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: 0.11244693244643 + amplitude: 0.11244693244642 beta: '01' hole: '' occupations: @@ -686,7 +686,7 @@ excited_states: - 0.0 - configurations: - alpha: '10' - amplitude: 0.13991657922898 + amplitude: -0.13991657922898 beta: '11' hole: '6' occupations: @@ -794,7 +794,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: -0.13991657922899 + amplitude: 0.13991657922898 beta: '10' hole: '6' occupations: @@ -902,7 +902,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: -0.67990902291764 + amplitude: 0.67990902291765 beta: '11' hole: '7' occupations: @@ -1010,7 +1010,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: 0.67990902291766 + amplitude: -0.67990902291765 beta: '10' hole: '7' occupations: @@ -1246,7 +1246,7 @@ excited_states: - 0 part: '' - alpha: '01' - amplitude: -0.45795085814012 + amplitude: -0.45795085814011 beta: '10' hole: '' occupations: @@ -1354,7 +1354,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: -0.45795085814012 + amplitude: -0.45795085814011 beta: '01' hole: '' occupations: @@ -1462,7 +1462,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: 0.15751306063202 + amplitude: 0.15751306063201 beta: '10' hole: '' occupations: @@ -1894,7 +1894,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: 0.47596348913596 + amplitude: 0.47596348913598 beta: '10' hole: '7' occupations: @@ -2778,7 +2778,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: 0.47952023327836 + amplitude: 0.47952023327835 beta: '11' hole: '7' occupations: @@ -3878,7 +3878,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: -0.11387136876011 + amplitude: -0.1138713687601 beta: '11' hole: '7' occupations: @@ -4094,7 +4094,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: 0.11387136876011 + amplitude: 0.1138713687601 beta: '10' hole: '7' occupations: @@ -4330,7 +4330,7 @@ excited_states: - 0 part: '12' - alpha: '01' - amplitude: 0.27754798988401 + amplitude: 0.277547989884 beta: '01' hole: '' occupations: @@ -4546,7 +4546,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: 0.10169194606554 + amplitude: 0.10169194606553 beta: '00' hole: '' occupations: @@ -4654,7 +4654,7 @@ excited_states: - 0 part: '12' - alpha: '10' - amplitude: -0.11939476776824 + amplitude: -0.11939476776825 beta: '01' hole: '' occupations: @@ -4762,7 +4762,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: 0.13080942142207 + amplitude: 0.13080942142206 beta: '11' hole: '5' occupations: @@ -4978,7 +4978,7 @@ excited_states: - 0 part: '' - alpha: '01' - amplitude: -0.14270072493412 + amplitude: -0.14270072493413 beta: '11' hole: '6' occupations: @@ -5086,7 +5086,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: 0.57692176754158 + amplitude: 0.57692176754159 beta: '11' hole: '6' occupations: @@ -5194,7 +5194,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: -0.14270072493412 + amplitude: -0.14270072493413 beta: '01' hole: '6' occupations: @@ -5410,7 +5410,7 @@ excited_states: - 0 part: '' - alpha: '01' - amplitude: -0.20258438524783 + amplitude: -0.20258438524781 beta: '11' hole: '7' occupations: @@ -5518,7 +5518,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: -0.20258438524782 + amplitude: -0.20258438524781 beta: '01' hole: '7' occupations: @@ -5648,337 +5648,841 @@ interstate_properties: ? !!python/tuple - 1 - 2 - : gamma_anti_sym: 0.482989 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.482989 gamma_sym: 0.865357 gamma_total: 0.99102 + spin_matrices: + - &id001 + - - 0.0 + - *id001 + - *id001 state_a: 1 state_b: 2 ? !!python/tuple - 1 - 3 - : gamma_anti_sym: 0.658239 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.658239 gamma_sym: 0.658291 gamma_total: 0.930927 + spin_matrices: + - &id002 + - - 0.0 + - *id002 + - *id002 state_a: 1 state_b: 3 ? !!python/tuple - 1 - 4 - : gamma_anti_sym: 0.681382 + : angular_momentum: + - !!python/complex '0.841624375j' + - !!python/complex '-0.755223914j' + - !!python/complex '-0.052248454j' + gamma_anti_sym: 0.681382 gamma_sym: 0.632962 gamma_total: 0.930012 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 1 state_b: 4 ? !!python/tuple - 1 - 5 - : gamma_anti_sym: 0.675295 + : angular_momentum: + - !!python/complex '0.367305988j' + - !!python/complex '0.128062311j' + - !!python/complex '-0.019240545j' + gamma_anti_sym: 0.675295 gamma_sym: 0.584022 gamma_total: 0.892808 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 1 state_b: 5 ? !!python/tuple - 1 - 6 - : gamma_anti_sym: 0.639707 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.639707 gamma_sym: 0.63553 gamma_total: 0.901733 + spin_matrices: + - &id003 + - - 0.0 + - *id003 + - *id003 state_a: 1 state_b: 6 ? !!python/tuple - 1 - 7 - : gamma_anti_sym: 0.592643 + : angular_momentum: + - !!python/complex '0.052538556j' + - !!python/complex '0.636953974j' + - !!python/complex '-0.128418821j' + gamma_anti_sym: 0.592643 gamma_sym: 0.59034 gamma_total: 0.836497 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 1 state_b: 7 ? !!python/tuple - 2 - 1 - : gamma_anti_sym: 0.482989 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.482989 gamma_sym: 0.865357 gamma_total: 0.99102 + spin_matrices: + - &id004 + - - 0.0 + - *id004 + - *id004 state_a: 2 state_b: 1 ? !!python/tuple - 2 - 3 - : gamma_anti_sym: 0.489952 + : angular_momentum: + - !!python/complex '-0.214046605j' + - !!python/complex '0.315462635j' + - !!python/complex '0.377199187j' + gamma_anti_sym: 0.489952 gamma_sym: 0.489796 gamma_total: 0.692786 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 2 state_b: 3 ? !!python/tuple - 2 - 4 - : gamma_anti_sym: 0.405119 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.405119 gamma_sym: 0.731685 gamma_total: 0.836352 + spin_matrices: + - &id005 + - - 0.0 + - *id005 + - *id005 state_a: 2 state_b: 4 ? !!python/tuple - 2 - 5 - : gamma_anti_sym: 0.491643 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.491643 gamma_sym: 0.657026 gamma_total: 0.820607 + spin_matrices: + - &id006 + - - 0.0 + - *id006 + - *id006 state_a: 2 state_b: 5 ? !!python/tuple - 2 - 6 - : gamma_anti_sym: 0.491035 + : angular_momentum: + - !!python/complex '0.403095478j' + - !!python/complex '0.22844781j' + - !!python/complex '-0.279302777j' + gamma_anti_sym: 0.491035 gamma_sym: 0.485176 gamma_total: 0.690298 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 2 state_b: 6 ? !!python/tuple - 2 - 7 - : gamma_anti_sym: 0.52442 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.52442 gamma_sym: 0.490293 gamma_total: 0.717916 + spin_matrices: + - &id007 + - - 0.0 + - *id007 + - *id007 state_a: 2 state_b: 7 ? !!python/tuple - 3 - 1 - : gamma_anti_sym: 0.658239 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.658239 gamma_sym: 0.658291 gamma_total: 0.930927 + spin_matrices: + - &id008 + - - 0.0 + - *id008 + - *id008 state_a: 3 state_b: 1 ? !!python/tuple - 3 - 2 - : gamma_anti_sym: 0.489952 + : angular_momentum: + - !!python/complex '0.214046605j' + - !!python/complex '-0.315462635j' + - !!python/complex '-0.377199187j' + gamma_anti_sym: 0.489952 gamma_sym: 0.489796 gamma_total: 0.692786 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 3 state_b: 2 ? !!python/tuple - 3 - 4 - : gamma_anti_sym: 0.369042 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.369042 gamma_sym: 0.782938 gamma_total: 0.865554 + spin_matrices: + - &id009 + - - 0.0 + - *id009 + - *id009 state_a: 3 state_b: 4 ? !!python/tuple - 3 - 5 - : gamma_anti_sym: 0.353403 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.353403 gamma_sym: 0.745904 gamma_total: 0.825389 + spin_matrices: + - &id010 + - - 0.0 + - *id010 + - *id010 state_a: 3 state_b: 5 ? !!python/tuple - 3 - 6 - : gamma_anti_sym: 0.458525 + : angular_momentum: + - !!python/complex '-0.235886443j' + - !!python/complex '-0.116845088j' + - !!python/complex '-0.634295818j' + gamma_anti_sym: 0.458525 gamma_sym: 0.467641 gamma_total: 0.65493 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 3 state_b: 6 ? !!python/tuple - 3 - 7 - : gamma_anti_sym: 0.440515 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.440515 gamma_sym: 0.493364 gamma_total: 0.661408 + spin_matrices: + - &id011 + - - 0.0 + - *id011 + - *id011 state_a: 3 state_b: 7 ? !!python/tuple - 4 - 1 - : gamma_anti_sym: 0.681382 + : angular_momentum: + - !!python/complex '-0.841624375j' + - !!python/complex '0.755223914j' + - !!python/complex '0.052248454j' + gamma_anti_sym: 0.681382 gamma_sym: 0.632962 gamma_total: 0.930012 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 1 ? !!python/tuple - 4 - 2 - : gamma_anti_sym: 0.405119 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.405119 gamma_sym: 0.731685 gamma_total: 0.836352 + spin_matrices: + - &id012 + - - 0.0 + - *id012 + - *id012 state_a: 4 state_b: 2 ? !!python/tuple - 4 - 3 - : gamma_anti_sym: 0.369042 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.369042 gamma_sym: 0.782938 gamma_total: 0.865554 + spin_matrices: + - &id013 + - - 0.0 + - *id013 + - *id013 state_a: 4 state_b: 3 ? !!python/tuple - 4 - 5 - : gamma_anti_sym: 0.506096 + : angular_momentum: + - !!python/complex '0.039768458j' + - !!python/complex '0.028117413j' + - !!python/complex '0.510542525j' + gamma_anti_sym: 0.506096 gamma_sym: 0.549705 gamma_total: 0.747201 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 5 ? !!python/tuple - 4 - 6 - : gamma_anti_sym: 0.493659 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.493659 gamma_sym: 0.503637 gamma_total: 0.70523 + spin_matrices: + - &id014 + - - 0.0 + - *id014 + - *id014 state_a: 4 state_b: 6 ? !!python/tuple - 4 - 7 - : gamma_anti_sym: 0.468472 + : angular_momentum: + - !!python/complex '0.115078317j' + - !!python/complex '-0.036720486j' + - !!python/complex '0.522847428j' + gamma_anti_sym: 0.468472 gamma_sym: 0.591943 gamma_total: 0.754893 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 7 ? !!python/tuple - 5 - 1 - : gamma_anti_sym: 0.675295 + : angular_momentum: + - !!python/complex '-0.367305988j' + - !!python/complex '-0.128062311j' + - !!python/complex '0.019240545j' + gamma_anti_sym: 0.675295 gamma_sym: 0.584022 gamma_total: 0.892808 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 5 state_b: 1 ? !!python/tuple - 5 - 2 - : gamma_anti_sym: 0.491643 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.491643 gamma_sym: 0.657026 gamma_total: 0.820607 + spin_matrices: + - &id015 + - - 0.0 + - *id015 + - *id015 state_a: 5 state_b: 2 ? !!python/tuple - 5 - 3 - : gamma_anti_sym: 0.353403 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.353403 gamma_sym: 0.745904 gamma_total: 0.825389 + spin_matrices: + - &id016 + - - 0.0 + - *id016 + - *id016 state_a: 5 state_b: 3 ? !!python/tuple - 5 - 4 - : gamma_anti_sym: 0.506096 + : angular_momentum: + - !!python/complex '-0.039768458j' + - !!python/complex '-0.028117413j' + - !!python/complex '-0.510542525j' + gamma_anti_sym: 0.506096 gamma_sym: 0.549705 gamma_total: 0.747201 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 5 state_b: 4 ? !!python/tuple - 5 - 6 - : gamma_anti_sym: 0.461555 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.461555 gamma_sym: 0.552014 gamma_total: 0.71955 + spin_matrices: + - &id017 + - - 0.0 + - *id017 + - *id017 state_a: 5 state_b: 6 ? !!python/tuple - 5 - 7 - : gamma_anti_sym: 0.478771 + : angular_momentum: + - !!python/complex '0.288965817j' + - !!python/complex '0.096271836j' + - !!python/complex '0.114584665j' + gamma_anti_sym: 0.478771 gamma_sym: 0.448574 gamma_total: 0.656079 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 5 state_b: 7 ? !!python/tuple - 6 - 1 - : gamma_anti_sym: 0.639707 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.639707 gamma_sym: 0.63553 gamma_total: 0.901733 + spin_matrices: + - &id018 + - - 0.0 + - *id018 + - *id018 state_a: 6 state_b: 1 ? !!python/tuple - 6 - 2 - : gamma_anti_sym: 0.491035 + : angular_momentum: + - !!python/complex '-0.403095478j' + - !!python/complex '-0.22844781j' + - !!python/complex '0.279302777j' + gamma_anti_sym: 0.491035 gamma_sym: 0.485176 gamma_total: 0.690298 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 6 state_b: 2 ? !!python/tuple - 6 - 3 - : gamma_anti_sym: 0.458525 + : angular_momentum: + - !!python/complex '0.235886443j' + - !!python/complex '0.116845088j' + - !!python/complex '0.634295818j' + gamma_anti_sym: 0.458525 gamma_sym: 0.467641 gamma_total: 0.65493 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 6 state_b: 3 ? !!python/tuple - 6 - 4 - : gamma_anti_sym: 0.493659 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.493659 gamma_sym: 0.503637 gamma_total: 0.70523 + spin_matrices: + - &id019 + - - 0.0 + - *id019 + - *id019 state_a: 6 state_b: 4 ? !!python/tuple - 6 - 5 - : gamma_anti_sym: 0.461555 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.461555 gamma_sym: 0.552014 gamma_total: 0.71955 + spin_matrices: + - &id020 + - - 0.0 + - *id020 + - *id020 state_a: 6 state_b: 5 ? !!python/tuple - 6 - 7 - : gamma_anti_sym: 0.178774 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.178774 gamma_sym: 0.807722 gamma_total: 0.82727 + spin_matrices: + - &id021 + - - 0.0 + - *id021 + - *id021 state_a: 6 state_b: 7 ? !!python/tuple - 7 - 1 - : gamma_anti_sym: 0.592643 + : angular_momentum: + - !!python/complex '-0.052538556j' + - !!python/complex '-0.636953974j' + - !!python/complex '0.128418821j' + gamma_anti_sym: 0.592643 gamma_sym: 0.59034 gamma_total: 0.836497 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 7 state_b: 1 ? !!python/tuple - 7 - 2 - : gamma_anti_sym: 0.52442 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.52442 gamma_sym: 0.490293 gamma_total: 0.717916 + spin_matrices: + - &id022 + - - 0.0 + - *id022 + - *id022 state_a: 7 state_b: 2 ? !!python/tuple - 7 - 3 - : gamma_anti_sym: 0.440515 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.440515 gamma_sym: 0.493364 gamma_total: 0.661408 + spin_matrices: + - &id023 + - - 0.0 + - *id023 + - *id023 state_a: 7 state_b: 3 ? !!python/tuple - 7 - 4 - : gamma_anti_sym: 0.468472 + : angular_momentum: + - !!python/complex '-0.115078317j' + - !!python/complex '0.036720486j' + - !!python/complex '-0.522847428j' + gamma_anti_sym: 0.468472 gamma_sym: 0.591943 gamma_total: 0.754893 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 7 state_b: 4 ? !!python/tuple - 7 - 5 - : gamma_anti_sym: 0.478771 + : angular_momentum: + - !!python/complex '-0.288965817j' + - !!python/complex '-0.096271836j' + - !!python/complex '-0.114584665j' + gamma_anti_sym: 0.478771 gamma_sym: 0.448574 gamma_total: 0.656079 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 7 state_b: 5 ? !!python/tuple - 7 - 6 - : gamma_anti_sym: 0.178774 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.178774 gamma_sym: 0.807722 gamma_total: 0.82727 + spin_matrices: + - &id024 + - - 0.0 + - *id024 + - *id024 state_a: 7 state_b: 6 rasci_dimensions: diff --git a/tests/EthDist_ras44.yaml b/tests/EthDist_ras44.yaml index ad2d4f4..c2a11fb 100644 --- a/tests/EthDist_ras44.yaml +++ b/tests/EthDist_ras44.yaml @@ -109,7 +109,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 0.1131094243592 + amplitude: 0.11310942435921 beta: '1100' hole: '' occupations: @@ -450,7 +450,7 @@ excited_states: transition_moment: null - configurations: - alpha: '1010' - amplitude: -0.68115132367623 + amplitude: 0.68115132367625 beta: '1100' hole: '' occupations: @@ -558,7 +558,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.68115132367625 + amplitude: -0.68115132367623 beta: '1010' hole: '' occupations: @@ -674,7 +674,7 @@ excited_states: - 0.1377 - -0.2945 dipole_moment_units: ua - excitation_energy: 1.87966093734 + excitation_energy: 1.879660937341 excitation_energy_units: eV multiplicity: '2.0000' oscillator_strength: 0.0 @@ -686,7 +686,7 @@ excited_states: - 0.0 - configurations: - alpha: '0110' - amplitude: 0.67113324049066 + amplitude: 0.67113324049064 beta: '1100' hole: '' occupations: @@ -794,7 +794,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -0.67113324049057 + amplitude: -0.67113324049059 beta: '0110' hole: '' occupations: @@ -1010,7 +1010,7 @@ excited_states: - 0 part: '' - alpha: '1110' - amplitude: -0.12413604787739 + amplitude: -0.12413604787738 beta: '1100' hole: '6' occupations: @@ -1138,7 +1138,7 @@ excited_states: - 0.0 - configurations: - alpha: '0110' - amplitude: 0.5321659473077 + amplitude: 0.53216594730774 beta: '1100' hole: '' occupations: @@ -1246,7 +1246,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 0.1352692631356 + amplitude: 0.13526926313559 beta: '1010' hole: '' occupations: @@ -1354,7 +1354,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: -0.39498860839624 + amplitude: -0.39498860839619 beta: '1100' hole: '' occupations: @@ -1462,7 +1462,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.53216594730781 + amplitude: 0.5321659473078 beta: '0110' hole: '' occupations: @@ -1678,7 +1678,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -0.10897420330507 + amplitude: -0.10897420330506 beta: '1110' hole: '6' occupations: @@ -2022,7 +2022,7 @@ excited_states: - 0 part: '' - alpha: '0110' - amplitude: 0.40012797263244 + amplitude: 0.40012797263241 beta: '1100' hole: '' occupations: @@ -2130,7 +2130,7 @@ excited_states: - 0 part: '' - alpha: '1001' - amplitude: -0.15297047576704 + amplitude: -0.15297047576707 beta: '1100' hole: '' occupations: @@ -2346,7 +2346,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: -0.19869176038858 + amplitude: -0.19869176038857 beta: '1010' hole: '' occupations: @@ -2562,7 +2562,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.40012797263244 + amplitude: 0.40012797263242 beta: '0110' hole: '' occupations: @@ -2670,7 +2670,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -0.15297047576705 + amplitude: -0.15297047576707 beta: '1001' hole: '' occupations: @@ -2778,7 +2778,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.44162427178529 + amplitude: 0.44162427178532 beta: '1010' hole: '' occupations: @@ -2886,7 +2886,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -0.22169170037591 + amplitude: -0.22169170037593 beta: '1100' hole: '' occupations: @@ -3014,7 +3014,7 @@ excited_states: - 0.1074 - configurations: - alpha: '0101' - amplitude: -0.11476032206278 + amplitude: -0.11476032206276 beta: '1100' hole: '' occupations: @@ -3122,7 +3122,7 @@ excited_states: - 0 part: '' - alpha: '1001' - amplitude: 0.27163269946471 + amplitude: 0.27163269946469 beta: '1100' hole: '' occupations: @@ -3230,7 +3230,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.11476032206279 + amplitude: 0.11476032206276 beta: '0101' hole: '' occupations: @@ -3338,7 +3338,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -0.27163269946471 + amplitude: -0.27163269946469 beta: '1001' hole: '' occupations: @@ -3446,7 +3446,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 0.12130783126458 + amplitude: 0.12130783126457 beta: '1110' hole: '6' occupations: @@ -3554,7 +3554,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -0.57826000306769 + amplitude: -0.5782600030677 beta: '1110' hole: '6' occupations: @@ -3770,7 +3770,7 @@ excited_states: - 0 part: '' - alpha: '1110' - amplitude: 0.5782600030677 + amplitude: 0.57826000306774 beta: '1100' hole: '6' occupations: @@ -3898,7 +3898,7 @@ excited_states: - 0.0 - configurations: - alpha: '0011' - amplitude: 0.11390554242097 + amplitude: -0.11390554242094 beta: '1010' hole: '' occupations: @@ -4006,7 +4006,7 @@ excited_states: - 0 part: '' - alpha: '0101' - amplitude: -0.31619820407362 + amplitude: 0.31619820407356 beta: '1100' hole: '' occupations: @@ -4114,7 +4114,7 @@ excited_states: - 0 part: '' - alpha: '0110' - amplitude: 0.24733187982574 + amplitude: -0.24733187982548 beta: '1010' hole: '' occupations: @@ -4222,7 +4222,7 @@ excited_states: - 0 part: '' - alpha: '1001' - amplitude: 0.42637183745976 + amplitude: -0.4263718374599 beta: '1100' hole: '' occupations: @@ -4330,7 +4330,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: -0.11390554242093 + amplitude: 0.11390554242092 beta: '0011' hole: '' occupations: @@ -4438,7 +4438,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: -0.24733187982549 + amplitude: 0.24733187982538 beta: '0110' hole: '' occupations: @@ -4546,7 +4546,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.31619820407357 + amplitude: -0.31619820407352 beta: '0101' hole: '' occupations: @@ -4654,7 +4654,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -0.42637183745965 + amplitude: 0.42637183745987 beta: '1001' hole: '' occupations: @@ -4762,7 +4762,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.27093259791267 + amplitude: -0.27093259791279 beta: '1110' hole: '6' occupations: @@ -4870,7 +4870,7 @@ excited_states: - 0 part: '' - alpha: '1110' - amplitude: -0.27093259791307 + amplitude: 0.27093259791299 beta: '1100' hole: '6' occupations: @@ -5000,337 +5000,985 @@ interstate_properties: ? !!python/tuple - 1 - 2 - : gamma_anti_sym: 0.484712 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.484712 gamma_sym: 0.85384 gamma_total: 0.981829 + spin_matrices: + - &id001 + - - 0.0 + - *id001 + - *id001 state_a: 1 state_b: 2 ? !!python/tuple - 1 - 3 - : gamma_anti_sym: 0.62181 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.62181 gamma_sym: 0.694859 gamma_total: 0.932457 + spin_matrices: + - &id002 + - - 0.0 + - *id002 + - *id002 state_a: 1 state_b: 3 ? !!python/tuple - 1 - 4 - : gamma_anti_sym: 0.672615 + : angular_momentum: + - !!python/complex '0.920090764j' + - !!python/complex '-0.724085325j' + - !!python/complex '-0.053807951j' + gamma_anti_sym: 0.672615 gamma_sym: 0.616158 gamma_total: 0.912174 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 1 state_b: 4 ? !!python/tuple - 1 - 5 - : gamma_anti_sym: 0.67908 + : angular_momentum: + - !!python/complex '0.268662392j' + - !!python/complex '0.128422706j' + - !!python/complex '-0.003084039j' + gamma_anti_sym: 0.67908 gamma_sym: 0.564813 gamma_total: 0.883268 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 1 state_b: 5 ? !!python/tuple - 1 - 6 - : gamma_anti_sym: 0.625868 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.625868 gamma_sym: 0.656912 gamma_total: 0.907328 + spin_matrices: + - &id003 + - - 0.0 + - *id003 + - *id003 state_a: 1 state_b: 6 ? !!python/tuple - 1 - 7 - : gamma_anti_sym: 0.611844 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.611844 gamma_sym: 0.63893 gamma_total: 0.884638 + spin_matrices: + - &id004 + - - 0.0 + - *id004 + - *id004 state_a: 1 state_b: 7 ? !!python/tuple - 2 - 1 - : gamma_anti_sym: 0.484712 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.484712 gamma_sym: 0.85384 gamma_total: 0.981829 + spin_matrices: + - &id005 + - - 0.0 + - *id005 + - *id005 state_a: 2 state_b: 1 ? !!python/tuple - 2 - 3 - : gamma_anti_sym: 0.483588 + : angular_momentum: + - !!python/complex '0.231848914j' + - !!python/complex '-0.313257629j' + - !!python/complex '-0.377481259j' + gamma_anti_sym: 0.483588 gamma_sym: 0.491972 gamma_total: 0.68985 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 2 state_b: 3 ? !!python/tuple - 2 - 4 - : gamma_anti_sym: 0.43046 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.43046 gamma_sym: 0.660316 gamma_total: 0.788234 + spin_matrices: + - &id006 + - - 0.0 + - *id006 + - *id006 state_a: 2 state_b: 4 ? !!python/tuple - 2 - 5 - : gamma_anti_sym: 0.447996 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.447996 gamma_sym: 0.723833 gamma_total: 0.851255 + spin_matrices: + - &id007 + - - 0.0 + - *id007 + - *id007 state_a: 2 state_b: 5 ? !!python/tuple - 2 - 6 - : gamma_anti_sym: 0.454088 + : angular_momentum: + - !!python/complex '0.364894537j' + - !!python/complex '0.164222563j' + - !!python/complex '-0.196758677j' + gamma_anti_sym: 0.454088 gamma_sym: 0.467572 gamma_total: 0.651782 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 2 state_b: 6 ? !!python/tuple - 2 - 7 - : gamma_anti_sym: 0.406696 + : angular_momentum: + - !!python/complex '0.43351986j' + - !!python/complex '0.256262813j' + - !!python/complex '-0.291203123j' + gamma_anti_sym: 0.406696 gamma_sym: 0.387639 gamma_total: 0.561841 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 2 state_b: 7 ? !!python/tuple - 3 - 1 - : gamma_anti_sym: 0.62181 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.62181 gamma_sym: 0.694859 gamma_total: 0.932457 + spin_matrices: + - &id008 + - - 0.0 + - *id008 + - *id008 state_a: 3 state_b: 1 ? !!python/tuple - 3 - 2 - : gamma_anti_sym: 0.483588 + : angular_momentum: + - !!python/complex '-0.231848914j' + - !!python/complex '0.313257629j' + - !!python/complex '0.377481259j' + gamma_anti_sym: 0.483588 gamma_sym: 0.491972 gamma_total: 0.68985 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 3 state_b: 2 ? !!python/tuple - 3 - 4 - : gamma_anti_sym: 0.271123 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.271123 gamma_sym: 0.859296 gamma_total: 0.901054 + spin_matrices: + - &id009 + - - 0.0 + - *id009 + - *id009 state_a: 3 state_b: 4 ? !!python/tuple - 3 - 5 - : gamma_anti_sym: 0.421487 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.421487 gamma_sym: 0.652136 gamma_total: 0.776488 + spin_matrices: + - &id010 + - - 0.0 + - *id010 + - *id010 state_a: 3 state_b: 5 ? !!python/tuple - 3 - 6 - : gamma_anti_sym: 0.430766 + : angular_momentum: + - !!python/complex '0.271437956j' + - !!python/complex '0.273635908j' + - !!python/complex '0.471314117j' + gamma_anti_sym: 0.430766 gamma_sym: 0.436884 gamma_total: 0.613536 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 3 state_b: 6 ? !!python/tuple - 3 - 7 - : gamma_anti_sym: 0.337292 + : angular_momentum: + - !!python/complex '0.197916509j' + - !!python/complex '-0.132451983j' + - !!python/complex '0.332146765j' + gamma_anti_sym: 0.337292 gamma_sym: 0.366807 gamma_total: 0.498311 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 3 state_b: 7 ? !!python/tuple - 4 - 1 - : gamma_anti_sym: 0.672615 + : angular_momentum: + - !!python/complex '-0.920090764j' + - !!python/complex '0.724085325j' + - !!python/complex '0.053807951j' + gamma_anti_sym: 0.672615 gamma_sym: 0.616158 gamma_total: 0.912174 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 1 ? !!python/tuple - 4 - 2 - : gamma_anti_sym: 0.43046 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.43046 gamma_sym: 0.660316 gamma_total: 0.788234 + spin_matrices: + - &id011 + - - 0.0 + - *id011 + - *id011 state_a: 4 state_b: 2 ? !!python/tuple - 4 - 3 - : gamma_anti_sym: 0.271123 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.271123 gamma_sym: 0.859296 gamma_total: 0.901054 + spin_matrices: + - &id012 + - - 0.0 + - *id012 + - *id012 state_a: 4 state_b: 3 ? !!python/tuple - 4 - 5 - : gamma_anti_sym: 0.512411 + : angular_momentum: + - !!python/complex '0.082948228j' + - !!python/complex '-0.042057446j' + - !!python/complex '0.513760903j' + gamma_anti_sym: 0.512411 gamma_sym: 0.523152 gamma_total: 0.732293 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 5 ? !!python/tuple - 4 - 6 - : gamma_anti_sym: 0.465476 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.465476 gamma_sym: 0.466356 gamma_total: 0.658905 + spin_matrices: + - &id013 + - - 0.0 + - *id013 + - *id013 state_a: 4 state_b: 6 ? !!python/tuple - 4 - 7 - : gamma_anti_sym: 0.450817 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.450817 gamma_sym: 0.5044 gamma_total: 0.676502 + spin_matrices: + - &id014 + - - 0.0 + - *id014 + - *id014 state_a: 4 state_b: 7 ? !!python/tuple - 5 - 1 - : gamma_anti_sym: 0.67908 + : angular_momentum: + - !!python/complex '-0.268662392j' + - !!python/complex '-0.128422706j' + - !!python/complex '0.003084039j' + gamma_anti_sym: 0.67908 gamma_sym: 0.564813 gamma_total: 0.883268 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 5 state_b: 1 ? !!python/tuple - 5 - 2 - : gamma_anti_sym: 0.447996 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.447996 gamma_sym: 0.723833 gamma_total: 0.851255 + spin_matrices: + - &id015 + - - 0.0 + - *id015 + - *id015 state_a: 5 state_b: 2 ? !!python/tuple - 5 - 3 - : gamma_anti_sym: 0.421487 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.421487 gamma_sym: 0.652136 gamma_total: 0.776488 + spin_matrices: + - &id016 + - - 0.0 + - *id016 + - *id016 state_a: 5 state_b: 3 ? !!python/tuple - 5 - 4 - : gamma_anti_sym: 0.512411 + : angular_momentum: + - !!python/complex '-0.082948228j' + - !!python/complex '0.042057446j' + - !!python/complex '-0.513760903j' + gamma_anti_sym: 0.512411 gamma_sym: 0.523152 gamma_total: 0.732293 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 5 state_b: 4 ? !!python/tuple - 5 - 6 - : gamma_anti_sym: 0.46589 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.46589 gamma_sym: 0.518315 gamma_total: 0.696924 + spin_matrices: + - &id017 + - - 0.0 + - *id017 + - *id017 state_a: 5 state_b: 6 ? !!python/tuple - 5 - 7 - : gamma_anti_sym: 0.269633 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.269633 gamma_sym: 0.345937 gamma_total: 0.438605 + spin_matrices: + - &id018 + - - 0.0 + - *id018 + - *id018 state_a: 5 state_b: 7 ? !!python/tuple - 6 - 1 - : gamma_anti_sym: 0.625868 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.625868 gamma_sym: 0.656912 gamma_total: 0.907328 + spin_matrices: + - &id019 + - - 0.0 + - *id019 + - *id019 state_a: 6 state_b: 1 ? !!python/tuple - 6 - 2 - : gamma_anti_sym: 0.454088 + : angular_momentum: + - !!python/complex '-0.364894537j' + - !!python/complex '-0.164222563j' + - !!python/complex '0.196758677j' + gamma_anti_sym: 0.454088 gamma_sym: 0.467572 gamma_total: 0.651782 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 6 state_b: 2 ? !!python/tuple - 6 - 3 - : gamma_anti_sym: 0.430766 + : angular_momentum: + - !!python/complex '-0.271437956j' + - !!python/complex '-0.273635908j' + - !!python/complex '-0.471314117j' + gamma_anti_sym: 0.430766 gamma_sym: 0.436884 gamma_total: 0.613536 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 6 state_b: 3 ? !!python/tuple - 6 - 4 - : gamma_anti_sym: 0.465476 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.465476 gamma_sym: 0.466356 gamma_total: 0.658905 + spin_matrices: + - &id020 + - - 0.0 + - *id020 + - *id020 state_a: 6 state_b: 4 ? !!python/tuple - 6 - 5 - : gamma_anti_sym: 0.46589 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.46589 gamma_sym: 0.518315 gamma_total: 0.696924 + spin_matrices: + - &id021 + - - 0.0 + - *id021 + - *id021 state_a: 6 state_b: 5 ? !!python/tuple - 6 - 7 - : gamma_anti_sym: 0.121942 + : angular_momentum: + - !!python/complex '-0.132024383j' + - !!python/complex '-0.055095653j' + - !!python/complex '0.011242924j' + gamma_anti_sym: 0.121942 gamma_sym: 0.523166 gamma_total: 0.537189 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 6 state_b: 7 ? !!python/tuple - 7 - 1 - : gamma_anti_sym: 0.611844 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.611844 gamma_sym: 0.63893 gamma_total: 0.884638 + spin_matrices: + - &id022 + - - 0.0 + - *id022 + - *id022 state_a: 7 state_b: 1 ? !!python/tuple - 7 - 2 - : gamma_anti_sym: 0.406696 + : angular_momentum: + - !!python/complex '-0.43351986j' + - !!python/complex '-0.256262813j' + - !!python/complex '0.291203123j' + gamma_anti_sym: 0.406696 gamma_sym: 0.387639 gamma_total: 0.561841 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 7 state_b: 2 ? !!python/tuple - 7 - 3 - : gamma_anti_sym: 0.337292 + : angular_momentum: + - !!python/complex '-0.197916509j' + - !!python/complex '0.132451983j' + - !!python/complex '-0.332146765j' + gamma_anti_sym: 0.337292 gamma_sym: 0.366807 gamma_total: 0.498311 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 7 state_b: 3 ? !!python/tuple - 7 - 4 - : gamma_anti_sym: 0.450817 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.450817 gamma_sym: 0.5044 gamma_total: 0.676502 + spin_matrices: + - &id023 + - - 0.0 + - *id023 + - *id023 state_a: 7 state_b: 4 ? !!python/tuple - 7 - 5 - : gamma_anti_sym: 0.269633 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.269633 gamma_sym: 0.345937 gamma_total: 0.438605 + spin_matrices: + - &id024 + - - 0.0 + - *id024 + - *id024 state_a: 7 state_b: 5 ? !!python/tuple - 7 - 6 - : gamma_anti_sym: 0.121942 + : angular_momentum: + - !!python/complex '0.132024383j' + - !!python/complex '0.055095653j' + - !!python/complex '-0.011242924j' + gamma_anti_sym: 0.121942 gamma_sym: 0.523166 gamma_total: 0.537189 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 7 state_b: 6 rasci_dimensions: diff --git a/tests/EthDist_ras66.yaml b/tests/EthDist_ras66.yaml index 8ba615c..42fce56 100644 --- a/tests/EthDist_ras66.yaml +++ b/tests/EthDist_ras66.yaml @@ -217,7 +217,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.1302807478692 + amplitude: 0.13028074786919 beta: '110100' hole: '' occupations: @@ -450,7 +450,7 @@ excited_states: transition_moment: null - configurations: - alpha: '110100' - amplitude: -0.67063135147655 + amplitude: 0.67063135147657 beta: '111000' hole: '' occupations: @@ -558,7 +558,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.67063135147658 + amplitude: -0.67063135147655 beta: '110100' hole: '' occupations: @@ -686,7 +686,7 @@ excited_states: - 0.0 - configurations: - alpha: '101100' - amplitude: -0.6661089455999 + amplitude: 0.66610894560001 beta: '111000' hole: '' occupations: @@ -794,7 +794,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.66610894559992 + amplitude: -0.6661089455998 beta: '101100' hole: '' occupations: @@ -922,7 +922,7 @@ excited_states: - 0.0 - configurations: - alpha: '011100' - amplitude: -0.11269864759469 + amplitude: -0.11269864759465 beta: '111000' hole: '' occupations: @@ -1030,7 +1030,7 @@ excited_states: - 0 part: '' - alpha: '101100' - amplitude: 0.51716216253239 + amplitude: 0.51716216253226 beta: '111000' hole: '' occupations: @@ -1138,7 +1138,7 @@ excited_states: - 0 part: '' - alpha: '110100' - amplitude: -0.39996913506269 + amplitude: -0.39996913506267 beta: '111000' hole: '' occupations: @@ -1246,7 +1246,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: -0.11269864759469 + amplitude: -0.1126986475947 beta: '011100' hole: '' occupations: @@ -1354,7 +1354,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.51716216253236 + amplitude: 0.51716216253248 beta: '101100' hole: '' occupations: @@ -1462,7 +1462,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: -0.39996913506265 + amplitude: -0.39996913506269 beta: '110100' hole: '' occupations: @@ -1698,7 +1698,7 @@ excited_states: - 0.0388 - configurations: - alpha: '011100' - amplitude: 0.15190926804953 + amplitude: 0.15190926804952 beta: '111000' hole: '' occupations: @@ -1914,7 +1914,7 @@ excited_states: - 0 part: '' - alpha: '101100' - amplitude: 0.40499940695091 + amplitude: 0.4049994069509 beta: '111000' hole: '' occupations: @@ -2022,7 +2022,7 @@ excited_states: - 0 part: '' - alpha: '110010' - amplitude: -0.11993477610008 + amplitude: -0.11993477610007 beta: '111000' hole: '' occupations: @@ -2238,7 +2238,7 @@ excited_states: - 0 part: '' - alpha: '110100' - amplitude: -0.14423975979802 + amplitude: -0.14423975979804 beta: '110100' hole: '' occupations: @@ -2346,7 +2346,7 @@ excited_states: - 0 part: '' - alpha: '110100' - amplitude: 0.41833874031218 + amplitude: 0.41833874031217 beta: '111000' hole: '' occupations: @@ -2454,7 +2454,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.15190926804951 + amplitude: 0.15190926804952 beta: '011100' hole: '' occupations: @@ -2562,7 +2562,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.40499940695092 + amplitude: 0.40499940695096 beta: '101100' hole: '' occupations: @@ -2886,7 +2886,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: -0.21982430297598 + amplitude: -0.21982430297599 beta: '111000' hole: '' occupations: @@ -3014,7 +3014,7 @@ excited_states: - 0.094 - configurations: - alpha: '011100' - amplitude: -0.62044502034334 + amplitude: -0.62044502034336 beta: '111000' hole: '' occupations: @@ -3122,7 +3122,7 @@ excited_states: - 0 part: '' - alpha: '110010' - amplitude: -0.14622446855268 + amplitude: -0.14622446855266 beta: '111000' hole: '' occupations: @@ -3230,7 +3230,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.62044502034339 + amplitude: 0.6204450203434 beta: '011100' hole: '' occupations: @@ -3338,7 +3338,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.14622446855267 + amplitude: 0.14622446855266 beta: '110010' hole: '' occupations: @@ -3466,7 +3466,7 @@ excited_states: - 0.0 - configurations: - alpha: '011100' - amplitude: -0.12656424462537 + amplitude: -0.12656424462536 beta: '110100' hole: '' occupations: @@ -3574,7 +3574,7 @@ excited_states: - 0 part: '' - alpha: '011100' - amplitude: 0.55032112205184 + amplitude: 0.55032112205181 beta: '111000' hole: '' occupations: @@ -3682,7 +3682,7 @@ excited_states: - 0 part: '' - alpha: '101100' - amplitude: -0.10339500340899 + amplitude: -0.10339500340898 beta: '101100' hole: '' occupations: @@ -3790,7 +3790,7 @@ excited_states: - 0 part: '' - alpha: '101100' - amplitude: -0.18469209522696 + amplitude: -0.18469209522701 beta: '110100' hole: '' occupations: @@ -4006,7 +4006,7 @@ excited_states: - 0 part: '' - alpha: '110100' - amplitude: -0.184692095227 + amplitude: -0.18469209522696 beta: '101100' hole: '' occupations: @@ -4114,7 +4114,7 @@ excited_states: - 0 part: '' - alpha: '110100' - amplitude: 0.24303182823618 + amplitude: 0.24303182823619 beta: '110100' hole: '' occupations: @@ -4222,7 +4222,7 @@ excited_states: - 0 part: '' - alpha: '110100' - amplitude: -0.17593016757224 + amplitude: -0.17593016757223 beta: '111000' hole: '' occupations: @@ -4330,7 +4330,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.55032112205182 + amplitude: 0.55032112205185 beta: '011100' hole: '' occupations: @@ -4438,7 +4438,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: -0.17593016757222 + amplitude: -0.1759301675722 beta: '110100' hole: '' occupations: @@ -4568,337 +4568,841 @@ interstate_properties: ? !!python/tuple - 1 - 2 - : gamma_anti_sym: 0.492773 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.492773 gamma_sym: 0.838991 gamma_total: 0.973001 + spin_matrices: + - &id001 + - - 0.0 + - *id001 + - *id001 state_a: 1 state_b: 2 ? !!python/tuple - 1 - 3 - : gamma_anti_sym: 0.618667 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.618667 gamma_sym: 0.698027 gamma_total: 0.932733 + spin_matrices: + - &id002 + - - 0.0 + - *id002 + - *id002 state_a: 1 state_b: 3 ? !!python/tuple - 1 - 4 - : gamma_anti_sym: 0.672429 + : angular_momentum: + - !!python/complex '0.899545892j' + - !!python/complex '-0.74797391j' + - !!python/complex '-0.04025783j' + gamma_anti_sym: 0.672429 gamma_sym: 0.615332 gamma_total: 0.911479 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 1 state_b: 4 ? !!python/tuple - 1 - 5 - : gamma_anti_sym: 0.660806 + : angular_momentum: + - !!python/complex '0.304460579j' + - !!python/complex '0.229701017j' + - !!python/complex '-0.004238863j' + gamma_anti_sym: 0.660806 gamma_sym: 0.56065 gamma_total: 0.866598 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 1 state_b: 5 ? !!python/tuple - 1 - 6 - : gamma_anti_sym: 0.596651 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.596651 gamma_sym: 0.702083 gamma_total: 0.921365 + spin_matrices: + - &id003 + - - 0.0 + - *id003 + - *id003 state_a: 1 state_b: 6 ? !!python/tuple - 1 - 7 - : gamma_anti_sym: 0.590306 + : angular_momentum: + - !!python/complex '0.097502872j' + - !!python/complex '0.757075482j' + - !!python/complex '-0.09281841j' + gamma_anti_sym: 0.590306 gamma_sym: 0.564215 gamma_total: 0.816578 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 1 state_b: 7 ? !!python/tuple - 2 - 1 - : gamma_anti_sym: 0.492773 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.492773 gamma_sym: 0.838991 gamma_total: 0.973001 + spin_matrices: + - &id004 + - - 0.0 + - *id004 + - *id004 state_a: 2 state_b: 1 ? !!python/tuple - 2 - 3 - : gamma_anti_sym: 0.47673 + : angular_momentum: + - !!python/complex '0.221237595j' + - !!python/complex '-0.26475157j' + - !!python/complex '-0.383828435j' + gamma_anti_sym: 0.47673 gamma_sym: 0.485453 gamma_total: 0.680394 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 2 state_b: 3 ? !!python/tuple - 2 - 4 - : gamma_anti_sym: 0.416175 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.416175 gamma_sym: 0.663917 gamma_total: 0.783573 + spin_matrices: + - &id005 + - - 0.0 + - *id005 + - *id005 state_a: 2 state_b: 4 ? !!python/tuple - 2 - 5 - : gamma_anti_sym: 0.422136 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.422136 gamma_sym: 0.711406 gamma_total: 0.827223 + spin_matrices: + - &id006 + - - 0.0 + - *id006 + - *id006 state_a: 2 state_b: 5 ? !!python/tuple - 2 - 6 - : gamma_anti_sym: 0.440493 + : angular_momentum: + - !!python/complex '-0.350062204j' + - !!python/complex '-0.298461188j' + - !!python/complex '0.278294336j' + gamma_anti_sym: 0.440493 gamma_sym: 0.461553 gamma_total: 0.638017 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 2 state_b: 6 ? !!python/tuple - 2 - 7 - : gamma_anti_sym: 0.494959 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.494959 gamma_sym: 0.495973 gamma_total: 0.700695 + spin_matrices: + - &id007 + - - 0.0 + - *id007 + - *id007 state_a: 2 state_b: 7 ? !!python/tuple - 3 - 1 - : gamma_anti_sym: 0.618667 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.618667 gamma_sym: 0.698027 gamma_total: 0.932733 + spin_matrices: + - &id008 + - - 0.0 + - *id008 + - *id008 state_a: 3 state_b: 1 ? !!python/tuple - 3 - 2 - : gamma_anti_sym: 0.47673 + : angular_momentum: + - !!python/complex '-0.221237595j' + - !!python/complex '0.26475157j' + - !!python/complex '0.383828435j' + gamma_anti_sym: 0.47673 gamma_sym: 0.485453 gamma_total: 0.680394 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 3 state_b: 2 ? !!python/tuple - 3 - 4 - : gamma_anti_sym: 0.274679 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.274679 gamma_sym: 0.844071 gamma_total: 0.88764 + spin_matrices: + - &id009 + - - 0.0 + - *id009 + - *id009 state_a: 3 state_b: 4 ? !!python/tuple - 3 - 5 - : gamma_anti_sym: 0.414573 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.414573 gamma_sym: 0.643024 gamma_total: 0.765082 + spin_matrices: + - &id010 + - - 0.0 + - *id010 + - *id010 state_a: 3 state_b: 5 ? !!python/tuple - 3 - 6 - : gamma_anti_sym: 0.444132 + : angular_momentum: + - !!python/complex '-0.254647735j' + - !!python/complex '-0.204677506j' + - !!python/complex '-0.598141799j' + gamma_anti_sym: 0.444132 gamma_sym: 0.465542 gamma_total: 0.643414 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 3 state_b: 6 ? !!python/tuple - 3 - 7 - : gamma_anti_sym: 0.428284 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.428284 gamma_sym: 0.496468 gamma_total: 0.655674 + spin_matrices: + - &id011 + - - 0.0 + - *id011 + - *id011 state_a: 3 state_b: 7 ? !!python/tuple - 4 - 1 - : gamma_anti_sym: 0.672429 + : angular_momentum: + - !!python/complex '-0.899545892j' + - !!python/complex '0.74797391j' + - !!python/complex '0.04025783j' + gamma_anti_sym: 0.672429 gamma_sym: 0.615332 gamma_total: 0.911479 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 1 ? !!python/tuple - 4 - 2 - : gamma_anti_sym: 0.416175 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.416175 gamma_sym: 0.663917 gamma_total: 0.783573 + spin_matrices: + - &id012 + - - 0.0 + - *id012 + - *id012 state_a: 4 state_b: 2 ? !!python/tuple - 4 - 3 - : gamma_anti_sym: 0.274679 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.274679 gamma_sym: 0.844071 gamma_total: 0.88764 + spin_matrices: + - &id013 + - - 0.0 + - *id013 + - *id013 state_a: 4 state_b: 3 ? !!python/tuple - 4 - 5 - : gamma_anti_sym: 0.492148 + : angular_momentum: + - !!python/complex '0.071145654j' + - !!python/complex '-0.058227197j' + - !!python/complex '0.579836675j' + gamma_anti_sym: 0.492148 gamma_sym: 0.505804 gamma_total: 0.705725 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 5 ? !!python/tuple - 4 - 6 - : gamma_anti_sym: 0.468246 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.468246 gamma_sym: 0.463019 gamma_total: 0.658515 + spin_matrices: + - &id014 + - - 0.0 + - *id014 + - *id014 state_a: 4 state_b: 6 ? !!python/tuple - 4 - 7 - : gamma_anti_sym: 0.427448 + : angular_momentum: + - !!python/complex '0.057264226j' + - !!python/complex '0.003317038j' + - !!python/complex '0.450583339j' + gamma_anti_sym: 0.427448 gamma_sym: 0.538053 gamma_total: 0.687178 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 7 ? !!python/tuple - 5 - 1 - : gamma_anti_sym: 0.660806 + : angular_momentum: + - !!python/complex '-0.304460579j' + - !!python/complex '-0.229701017j' + - !!python/complex '0.004238863j' + gamma_anti_sym: 0.660806 gamma_sym: 0.56065 gamma_total: 0.866598 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 5 state_b: 1 ? !!python/tuple - 5 - 2 - : gamma_anti_sym: 0.422136 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.422136 gamma_sym: 0.711406 gamma_total: 0.827223 + spin_matrices: + - &id015 + - - 0.0 + - *id015 + - *id015 state_a: 5 state_b: 2 ? !!python/tuple - 5 - 3 - : gamma_anti_sym: 0.414573 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.414573 gamma_sym: 0.643024 gamma_total: 0.765082 + spin_matrices: + - &id016 + - - 0.0 + - *id016 + - *id016 state_a: 5 state_b: 3 ? !!python/tuple - 5 - 4 - : gamma_anti_sym: 0.492148 + : angular_momentum: + - !!python/complex '-0.071145654j' + - !!python/complex '0.058227197j' + - !!python/complex '-0.579836675j' + gamma_anti_sym: 0.492148 gamma_sym: 0.505804 gamma_total: 0.705725 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 5 state_b: 4 ? !!python/tuple - 5 - 6 - : gamma_anti_sym: 0.451034 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.451034 gamma_sym: 0.528477 gamma_total: 0.69478 + spin_matrices: + - &id017 + - - 0.0 + - *id017 + - *id017 state_a: 5 state_b: 6 ? !!python/tuple - 5 - 7 - : gamma_anti_sym: 0.459284 + : angular_momentum: + - !!python/complex '0.187950003j' + - !!python/complex '0.101536218j' + - !!python/complex '0.074053519j' + gamma_anti_sym: 0.459284 gamma_sym: 0.442711 gamma_total: 0.637914 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 5 state_b: 7 ? !!python/tuple - 6 - 1 - : gamma_anti_sym: 0.596651 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.596651 gamma_sym: 0.702083 gamma_total: 0.921365 + spin_matrices: + - &id018 + - - 0.0 + - *id018 + - *id018 state_a: 6 state_b: 1 ? !!python/tuple - 6 - 2 - : gamma_anti_sym: 0.440493 + : angular_momentum: + - !!python/complex '0.350062204j' + - !!python/complex '0.298461188j' + - !!python/complex '-0.278294336j' + gamma_anti_sym: 0.440493 gamma_sym: 0.461553 gamma_total: 0.638017 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 6 state_b: 2 ? !!python/tuple - 6 - 3 - : gamma_anti_sym: 0.444132 + : angular_momentum: + - !!python/complex '0.254647735j' + - !!python/complex '0.204677506j' + - !!python/complex '0.598141799j' + gamma_anti_sym: 0.444132 gamma_sym: 0.465542 gamma_total: 0.643414 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 6 state_b: 3 ? !!python/tuple - 6 - 4 - : gamma_anti_sym: 0.468246 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.468246 gamma_sym: 0.463019 gamma_total: 0.658515 + spin_matrices: + - &id019 + - - 0.0 + - *id019 + - *id019 state_a: 6 state_b: 4 ? !!python/tuple - 6 - 5 - : gamma_anti_sym: 0.451034 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.451034 gamma_sym: 0.528477 gamma_total: 0.69478 + spin_matrices: + - &id020 + - - 0.0 + - *id020 + - *id020 state_a: 6 state_b: 5 ? !!python/tuple - 6 - 7 - : gamma_anti_sym: 0.222318 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.222318 gamma_sym: 0.774314 gamma_total: 0.805597 + spin_matrices: + - &id021 + - - 0.0 + - *id021 + - *id021 state_a: 6 state_b: 7 ? !!python/tuple - 7 - 1 - : gamma_anti_sym: 0.590306 + : angular_momentum: + - !!python/complex '-0.097502872j' + - !!python/complex '-0.757075482j' + - !!python/complex '0.09281841j' + gamma_anti_sym: 0.590306 gamma_sym: 0.564215 gamma_total: 0.816578 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 7 state_b: 1 ? !!python/tuple - 7 - 2 - : gamma_anti_sym: 0.494959 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.494959 gamma_sym: 0.495973 gamma_total: 0.700695 + spin_matrices: + - &id022 + - - 0.0 + - *id022 + - *id022 state_a: 7 state_b: 2 ? !!python/tuple - 7 - 3 - : gamma_anti_sym: 0.428284 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.428284 gamma_sym: 0.496468 gamma_total: 0.655674 + spin_matrices: + - &id023 + - - 0.0 + - *id023 + - *id023 state_a: 7 state_b: 3 ? !!python/tuple - 7 - 4 - : gamma_anti_sym: 0.427448 + : angular_momentum: + - !!python/complex '-0.057264226j' + - !!python/complex '-0.003317038j' + - !!python/complex '-0.450583339j' + gamma_anti_sym: 0.427448 gamma_sym: 0.538053 gamma_total: 0.687178 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 7 state_b: 4 ? !!python/tuple - 7 - 5 - : gamma_anti_sym: 0.459284 + : angular_momentum: + - !!python/complex '-0.187950003j' + - !!python/complex '-0.101536218j' + - !!python/complex '-0.074053519j' + gamma_anti_sym: 0.459284 gamma_sym: 0.442711 gamma_total: 0.637914 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 7 state_b: 5 ? !!python/tuple - 7 - 6 - : gamma_anti_sym: 0.222318 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.222318 gamma_sym: 0.774314 gamma_total: 0.805597 + spin_matrices: + - &id024 + - - 0.0 + - *id024 + - *id024 state_a: 7 state_b: 6 rasci_dimensions: diff --git a/tests/HydrogenTest_rasci.yaml b/tests/HydrogenTest_rasci.yaml index d70cd89..63b24fa 100644 --- a/tests/HydrogenTest_rasci.yaml +++ b/tests/HydrogenTest_rasci.yaml @@ -136,17 +136,35 @@ interstate_properties: ? !!python/tuple - 1 - 2 - : gamma_anti_sym: 0.409634 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.409634 gamma_sym: 0.91225 gamma_total: 1.0 + spin_matrices: + - &id001 + - - 0.0 + - *id001 + - *id001 state_a: 1 state_b: 2 ? !!python/tuple - 2 - 1 - : gamma_anti_sym: 0.409634 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.409634 gamma_sym: 0.91225 gamma_total: 1.0 + spin_matrices: + - &id002 + - - 0.0 + - *id002 + - *id002 state_a: 2 state_b: 1 rasci_dimensions: diff --git a/tests/HydrogenTest_srdft.yaml b/tests/HydrogenTest_srdft.yaml index 75bcd06..12a5ed8 100644 --- a/tests/HydrogenTest_srdft.yaml +++ b/tests/HydrogenTest_srdft.yaml @@ -1,7 +1,7 @@ excited_states: - configurations: - alpha: '01' - amplitude: -0.11077460868193 + amplitude: -0.11077460868192 beta: '01' hole: '' occupations: @@ -29,7 +29,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: 0.99124159988816 + amplitude: 0.99124159988815 beta: '10' hole: '' occupations: @@ -74,7 +74,7 @@ excited_states: transition_moment: null - configurations: - alpha: '01' - amplitude: -0.70143698036055 + amplitude: -0.70143698036054 beta: '10' hole: '' occupations: @@ -102,7 +102,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: 0.70143698019403 + amplitude: 0.70143698019402 beta: '01' hole: '' occupations: @@ -152,17 +152,35 @@ interstate_properties: ? !!python/tuple - 1 - 2 - : gamma_anti_sym: 0.622695 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.622695 gamma_sym: 0.782372 gamma_total: 0.999927 + spin_matrices: + - &id001 + - - 0.0 + - *id001 + - *id001 state_a: 1 state_b: 2 ? !!python/tuple - 2 - 1 - : gamma_anti_sym: 0.622695 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.622695 gamma_sym: 0.782372 gamma_total: 0.999927 + spin_matrices: + - &id002 + - - 0.0 + - *id002 + - *id002 state_a: 2 state_b: 1 rasci_dimensions: diff --git a/tests/WaterTest_rasci.yaml b/tests/WaterTest_rasci.yaml index 0851466..4f9070d 100644 --- a/tests/WaterTest_rasci.yaml +++ b/tests/WaterTest_rasci.yaml @@ -1,7 +1,7 @@ excited_states: - configurations: - alpha: '0011' - amplitude: 0.0022237988668673 + amplitude: 0.0022237988668678 beta: '0011' hole: '' occupations: @@ -23,7 +23,7 @@ excited_states: - 1 part: '' - alpha: '0011' - amplitude: -2.1787082440408e-17 + amplitude: 4.8386433343786e-17 beta: '0101' hole: '' occupations: @@ -45,7 +45,7 @@ excited_states: - 1 part: '' - alpha: '0011' - amplitude: 3.3379446357418e-17 + amplitude: 3.711881538967e-17 beta: '0110' hole: '' occupations: @@ -67,7 +67,7 @@ excited_states: - 0 part: '' - alpha: '0011' - amplitude: -0.00010490315232396 + amplitude: -0.00010490315232358 beta: '1001' hole: '' occupations: @@ -89,7 +89,7 @@ excited_states: - 1 part: '' - alpha: '0011' - amplitude: 2.9583610546043e-16 + amplitude: -9.4614074318524e-16 beta: '1010' hole: '' occupations: @@ -111,7 +111,7 @@ excited_states: - 0 part: '' - alpha: '0011' - amplitude: -4.634320263475e-17 + amplitude: -3.9606274553961e-17 beta: '1100' hole: '' occupations: @@ -133,7 +133,7 @@ excited_states: - 0 part: '' - alpha: '0101' - amplitude: -2.1787082440408e-17 + amplitude: 4.8386433343786e-17 beta: '0011' hole: '' occupations: @@ -155,7 +155,7 @@ excited_states: - 1 part: '' - alpha: '0101' - amplitude: -0.050492216960615 + amplitude: -0.050492216960614 beta: '0101' hole: '' occupations: @@ -177,7 +177,7 @@ excited_states: - 1 part: '' - alpha: '0101' - amplitude: -4.6722129128653e-17 + amplitude: 1.5401142647831e-15 beta: '0110' hole: '' occupations: @@ -199,7 +199,7 @@ excited_states: - 0 part: '' - alpha: '0101' - amplitude: -3.414429920212e-16 + amplitude: -5.32076612261e-16 beta: '1001' hole: '' occupations: @@ -221,7 +221,7 @@ excited_states: - 1 part: '' - alpha: '0101' - amplitude: 3.4795338975513e-17 + amplitude: 1.305541843247e-17 beta: '1010' hole: '' occupations: @@ -243,7 +243,7 @@ excited_states: - 0 part: '' - alpha: '0101' - amplitude: -1.3869249886512e-15 + amplitude: -1.0599851157714e-15 beta: '1100' hole: '' occupations: @@ -265,7 +265,7 @@ excited_states: - 0 part: '' - alpha: '0110' - amplitude: 3.3379446357418e-17 + amplitude: 3.711881538967e-17 beta: '0011' hole: '' occupations: @@ -287,7 +287,7 @@ excited_states: - 1 part: '' - alpha: '0110' - amplitude: -4.6722129128653e-17 + amplitude: 1.5401142647831e-15 beta: '0101' hole: '' occupations: @@ -331,7 +331,7 @@ excited_states: - 0 part: '' - alpha: '0110' - amplitude: 8.1138541610253e-17 + amplitude: 5.2661692986452e-17 beta: '1001' hole: '' occupations: @@ -353,7 +353,7 @@ excited_states: - 1 part: '' - alpha: '0110' - amplitude: 5.857325988549e-16 + amplitude: 3.8016942510382e-16 beta: '1010' hole: '' occupations: @@ -375,7 +375,7 @@ excited_states: - 0 part: '' - alpha: '0110' - amplitude: 0.022671099963789 + amplitude: 0.022671099963784 beta: '1100' hole: '' occupations: @@ -397,7 +397,7 @@ excited_states: - 0 part: '' - alpha: '1001' - amplitude: -0.00010490315232396 + amplitude: -0.00010490315232358 beta: '0011' hole: '' occupations: @@ -419,7 +419,7 @@ excited_states: - 1 part: '' - alpha: '1001' - amplitude: -3.414429920212e-16 + amplitude: -5.32076612261e-16 beta: '0101' hole: '' occupations: @@ -441,7 +441,7 @@ excited_states: - 1 part: '' - alpha: '1001' - amplitude: 8.1138541610253e-17 + amplitude: 5.2661692986452e-17 beta: '0110' hole: '' occupations: @@ -485,7 +485,7 @@ excited_states: - 1 part: '' - alpha: '1001' - amplitude: 2.3580034886396e-16 + amplitude: 5.4843478086629e-16 beta: '1010' hole: '' occupations: @@ -507,7 +507,7 @@ excited_states: - 0 part: '' - alpha: '1001' - amplitude: 5.6116881463055e-16 + amplitude: 6.3303215963482e-16 beta: '1100' hole: '' occupations: @@ -529,7 +529,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 2.9583610546043e-16 + amplitude: -9.4614074318524e-16 beta: '0011' hole: '' occupations: @@ -551,7 +551,7 @@ excited_states: - 1 part: '' - alpha: '1010' - amplitude: 3.4795338975513e-17 + amplitude: 1.305541843247e-17 beta: '0101' hole: '' occupations: @@ -573,7 +573,7 @@ excited_states: - 1 part: '' - alpha: '1010' - amplitude: 5.857325988549e-16 + amplitude: 3.8016942510382e-16 beta: '0110' hole: '' occupations: @@ -595,7 +595,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 2.3580034886396e-16 + amplitude: 5.4843478086629e-16 beta: '1001' hole: '' occupations: @@ -617,7 +617,7 @@ excited_states: - 1 part: '' - alpha: '1010' - amplitude: -0.031272057301515 + amplitude: -0.031272057301514 beta: '1010' hole: '' occupations: @@ -639,7 +639,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: -1.3316256490849e-16 + amplitude: -2.5125736667849e-16 beta: '1100' hole: '' occupations: @@ -661,7 +661,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -4.634320263475e-17 + amplitude: -3.9606274553961e-17 beta: '0011' hole: '' occupations: @@ -683,7 +683,7 @@ excited_states: - 1 part: '' - alpha: '1100' - amplitude: -1.3869249886512e-15 + amplitude: -1.0599851157714e-15 beta: '0101' hole: '' occupations: @@ -705,7 +705,7 @@ excited_states: - 1 part: '' - alpha: '1100' - amplitude: 0.022671099963789 + amplitude: 0.022671099963784 beta: '0110' hole: '' occupations: @@ -727,7 +727,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 5.6116881463055e-16 + amplitude: 6.3303215963482e-16 beta: '1001' hole: '' occupations: @@ -749,7 +749,7 @@ excited_states: - 1 part: '' - alpha: '1100' - amplitude: -1.3316256490849e-16 + amplitude: -2.5125736667849e-16 beta: '1010' hole: '' occupations: @@ -810,7 +810,7 @@ excited_states: transition_moment: null - configurations: - alpha: '0011' - amplitude: 3.4139559750222e-17 + amplitude: -3.5063764494363e-16 beta: '0011' hole: '' occupations: @@ -832,7 +832,7 @@ excited_states: - 1 part: '' - alpha: '0011' - amplitude: -0.032497365495253 + amplitude: -0.032497365495254 beta: '0101' hole: '' occupations: @@ -854,7 +854,7 @@ excited_states: - 1 part: '' - alpha: '0011' - amplitude: -8.12849431442e-16 + amplitude: 8.3882385897751e-16 beta: '0110' hole: '' occupations: @@ -876,7 +876,7 @@ excited_states: - 0 part: '' - alpha: '0011' - amplitude: 9.9900640442927e-17 + amplitude: -3.1794011910802e-16 beta: '1001' hole: '' occupations: @@ -898,7 +898,7 @@ excited_states: - 1 part: '' - alpha: '0011' - amplitude: 6.973857355862e-17 + amplitude: -2.0500553084937e-16 beta: '1010' hole: '' occupations: @@ -920,7 +920,7 @@ excited_states: - 0 part: '' - alpha: '0011' - amplitude: -7.5994711979436e-16 + amplitude: -3.5823976863558e-16 beta: '1100' hole: '' occupations: @@ -942,7 +942,7 @@ excited_states: - 0 part: '' - alpha: '0101' - amplitude: -0.032497365495253 + amplitude: -0.032497365495254 beta: '0011' hole: '' occupations: @@ -964,7 +964,7 @@ excited_states: - 1 part: '' - alpha: '0101' - amplitude: -5.9386372954342e-16 + amplitude: -1.8701310188414e-15 beta: '0101' hole: '' occupations: @@ -986,7 +986,7 @@ excited_states: - 1 part: '' - alpha: '0101' - amplitude: 1.2385828383892e-15 + amplitude: -1.0262091814962e-15 beta: '0110' hole: '' occupations: @@ -1008,7 +1008,7 @@ excited_states: - 0 part: '' - alpha: '0101' - amplitude: -0.054903235792052 + amplitude: -0.054903235792055 beta: '1001' hole: '' occupations: @@ -1030,7 +1030,7 @@ excited_states: - 1 part: '' - alpha: '0101' - amplitude: -1.8544755511163e-16 + amplitude: 4.4832655273641e-16 beta: '1010' hole: '' occupations: @@ -1052,7 +1052,7 @@ excited_states: - 0 part: '' - alpha: '0101' - amplitude: -6.1207238760873e-15 + amplitude: 3.5120547688375e-15 beta: '1100' hole: '' occupations: @@ -1074,7 +1074,7 @@ excited_states: - 0 part: '' - alpha: '0110' - amplitude: -8.12849431442e-16 + amplitude: 8.3882385897751e-16 beta: '0011' hole: '' occupations: @@ -1096,7 +1096,7 @@ excited_states: - 1 part: '' - alpha: '0110' - amplitude: 1.2385828383892e-15 + amplitude: -1.0262091814962e-15 beta: '0101' hole: '' occupations: @@ -1118,7 +1118,7 @@ excited_states: - 1 part: '' - alpha: '0110' - amplitude: -1.2937239049361e-15 + amplitude: -1.942327438129e-15 beta: '0110' hole: '' occupations: @@ -1140,7 +1140,7 @@ excited_states: - 0 part: '' - alpha: '0110' - amplitude: 5.7449956468236e-16 + amplitude: 8.0656632137225e-16 beta: '1001' hole: '' occupations: @@ -1162,7 +1162,7 @@ excited_states: - 1 part: '' - alpha: '0110' - amplitude: -0.056321643722797 + amplitude: -0.056321643722799 beta: '1010' hole: '' occupations: @@ -1184,7 +1184,7 @@ excited_states: - 0 part: '' - alpha: '0110' - amplitude: 5.6536091285881e-15 + amplitude: 9.1567584399494e-15 beta: '1100' hole: '' occupations: @@ -1206,7 +1206,7 @@ excited_states: - 0 part: '' - alpha: '1001' - amplitude: 9.9900640442927e-17 + amplitude: -3.1794011910802e-16 beta: '0011' hole: '' occupations: @@ -1228,7 +1228,7 @@ excited_states: - 1 part: '' - alpha: '1001' - amplitude: -0.054903235792052 + amplitude: -0.054903235792055 beta: '0101' hole: '' occupations: @@ -1250,7 +1250,7 @@ excited_states: - 1 part: '' - alpha: '1001' - amplitude: 5.7449956468236e-16 + amplitude: 8.0656632137225e-16 beta: '0110' hole: '' occupations: @@ -1272,7 +1272,7 @@ excited_states: - 0 part: '' - alpha: '1001' - amplitude: -3.7770879695172e-16 + amplitude: 2.08546073913e-16 beta: '1001' hole: '' occupations: @@ -1294,7 +1294,7 @@ excited_states: - 1 part: '' - alpha: '1001' - amplitude: 3.1794661302071e-16 + amplitude: 3.4339219274993e-16 beta: '1010' hole: '' occupations: @@ -1316,7 +1316,7 @@ excited_states: - 0 part: '' - alpha: '1001' - amplitude: -1.7197294275943e-14 + amplitude: -3.9950879114352e-15 beta: '1100' hole: '' occupations: @@ -1338,7 +1338,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 6.973857355862e-17 + amplitude: -2.0500553084937e-16 beta: '0011' hole: '' occupations: @@ -1360,7 +1360,7 @@ excited_states: - 1 part: '' - alpha: '1010' - amplitude: -1.8544755511163e-16 + amplitude: 4.4832655273641e-16 beta: '0101' hole: '' occupations: @@ -1382,7 +1382,7 @@ excited_states: - 1 part: '' - alpha: '1010' - amplitude: -0.056321643722797 + amplitude: -0.056321643722799 beta: '0110' hole: '' occupations: @@ -1404,7 +1404,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 3.1794661302071e-16 + amplitude: 3.4339219274993e-16 beta: '1001' hole: '' occupations: @@ -1426,7 +1426,7 @@ excited_states: - 1 part: '' - alpha: '1010' - amplitude: 4.2886012571828e-16 + amplitude: 1.7190637452797e-15 beta: '1010' hole: '' occupations: @@ -1448,7 +1448,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 0.68593691879431 + amplitude: 0.6859369187943 beta: '1100' hole: '' occupations: @@ -1470,7 +1470,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -7.5994711979436e-16 + amplitude: -3.5823976863558e-16 beta: '0011' hole: '' occupations: @@ -1492,7 +1492,7 @@ excited_states: - 1 part: '' - alpha: '1100' - amplitude: -6.1207238760873e-15 + amplitude: 3.5120547688375e-15 beta: '0101' hole: '' occupations: @@ -1514,7 +1514,7 @@ excited_states: - 1 part: '' - alpha: '1100' - amplitude: 5.6536091285881e-15 + amplitude: 9.1567584399494e-15 beta: '0110' hole: '' occupations: @@ -1536,7 +1536,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -1.7197294275943e-14 + amplitude: -3.9950879114352e-15 beta: '1001' hole: '' occupations: @@ -1558,7 +1558,7 @@ excited_states: - 1 part: '' - alpha: '1100' - amplitude: 0.68593691879431 + amplitude: 0.6859369187943 beta: '1010' hole: '' occupations: @@ -1580,7 +1580,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -2.2188386864664e-16 + amplitude: -2.1214500967519e-16 beta: '1100' hole: '' occupations: @@ -1654,7 +1654,7 @@ excited_states: - 0.0 - 0.0023 dipole_moment_units: ua - excitation_energy: 11.470420579629 + excitation_energy: 11.47042057963 excitation_energy_units: eV multiplicity: '0.0000' oscillator_strength: 0.001893 @@ -1666,7 +1666,7 @@ excited_states: - 0.0 - configurations: - alpha: '0011' - amplitude: -2.2605590549933e-16 + amplitude: -7.568313182794e-17 beta: '0011' hole: '' occupations: @@ -1688,7 +1688,7 @@ excited_states: - 1 part: '' - alpha: '0011' - amplitude: -8.3236293244183e-16 + amplitude: -1.2320866966969e-15 beta: '0101' hole: '' occupations: @@ -1710,7 +1710,7 @@ excited_states: - 1 part: '' - alpha: '0011' - amplitude: 0.042284760829136 + amplitude: 0.042284760829135 beta: '0110' hole: '' occupations: @@ -1732,7 +1732,7 @@ excited_states: - 0 part: '' - alpha: '0011' - amplitude: -2.651788996643e-16 + amplitude: -1.7905599459227e-16 beta: '1001' hole: '' occupations: @@ -1754,7 +1754,7 @@ excited_states: - 1 part: '' - alpha: '0011' - amplitude: 5.2024002172596e-17 + amplitude: 2.0592321868191e-17 beta: '1010' hole: '' occupations: @@ -1776,7 +1776,7 @@ excited_states: - 0 part: '' - alpha: '0011' - amplitude: -0.0095893791368216 + amplitude: -0.0095893791368178 beta: '1100' hole: '' occupations: @@ -1798,7 +1798,7 @@ excited_states: - 0 part: '' - alpha: '0101' - amplitude: -8.3236293244183e-16 + amplitude: -1.2320866966969e-15 beta: '0011' hole: '' occupations: @@ -1820,7 +1820,7 @@ excited_states: - 1 part: '' - alpha: '0101' - amplitude: -5.7791965259571e-16 + amplitude: -1.9736158109425e-16 beta: '0101' hole: '' occupations: @@ -1842,7 +1842,7 @@ excited_states: - 1 part: '' - alpha: '0101' - amplitude: -4.185160881539e-17 + amplitude: -6.9413902717856e-17 beta: '0110' hole: '' occupations: @@ -1864,7 +1864,7 @@ excited_states: - 0 part: '' - alpha: '0101' - amplitude: 9.102347430286e-16 + amplitude: 2.7189468096308e-15 beta: '1001' hole: '' occupations: @@ -1908,7 +1908,7 @@ excited_states: - 0 part: '' - alpha: '0101' - amplitude: 3.1977367767156e-17 + amplitude: 6.5608436482687e-17 beta: '1100' hole: '' occupations: @@ -1930,7 +1930,7 @@ excited_states: - 0 part: '' - alpha: '0110' - amplitude: 0.042284760829136 + amplitude: 0.042284760829135 beta: '0011' hole: '' occupations: @@ -1952,7 +1952,7 @@ excited_states: - 1 part: '' - alpha: '0110' - amplitude: -4.185160881539e-17 + amplitude: -6.9413902717856e-17 beta: '0101' hole: '' occupations: @@ -1974,7 +1974,7 @@ excited_states: - 1 part: '' - alpha: '0110' - amplitude: -6.8623004619746e-17 + amplitude: -5.5092270108206e-17 beta: '0110' hole: '' occupations: @@ -1996,7 +1996,7 @@ excited_states: - 0 part: '' - alpha: '0110' - amplitude: -0.061857726768561 + amplitude: -0.061857726768565 beta: '1001' hole: '' occupations: @@ -2018,7 +2018,7 @@ excited_states: - 1 part: '' - alpha: '0110' - amplitude: -2.5853776201364e-15 + amplitude: -1.670088959116e-16 beta: '1010' hole: '' occupations: @@ -2040,7 +2040,7 @@ excited_states: - 0 part: '' - alpha: '0110' - amplitude: 3.1476509874819e-16 + amplitude: 3.3836540153278e-16 beta: '1100' hole: '' occupations: @@ -2062,7 +2062,7 @@ excited_states: - 0 part: '' - alpha: '1001' - amplitude: -2.651788996643e-16 + amplitude: -1.7905599459227e-16 beta: '0011' hole: '' occupations: @@ -2084,7 +2084,7 @@ excited_states: - 1 part: '' - alpha: '1001' - amplitude: 9.102347430286e-16 + amplitude: 2.7189468096308e-15 beta: '0101' hole: '' occupations: @@ -2106,7 +2106,7 @@ excited_states: - 1 part: '' - alpha: '1001' - amplitude: -0.061857726768561 + amplitude: -0.061857726768565 beta: '0110' hole: '' occupations: @@ -2128,7 +2128,7 @@ excited_states: - 0 part: '' - alpha: '1001' - amplitude: 5.3964298510301e-16 + amplitude: 1.3496220526639e-15 beta: '1001' hole: '' occupations: @@ -2150,7 +2150,7 @@ excited_states: - 1 part: '' - alpha: '1001' - amplitude: 4.2790860883987e-17 + amplitude: -4.8261048379274e-16 beta: '1010' hole: '' occupations: @@ -2194,7 +2194,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 5.2024002172596e-17 + amplitude: 2.0592321868191e-17 beta: '0011' hole: '' occupations: @@ -2238,7 +2238,7 @@ excited_states: - 1 part: '' - alpha: '1010' - amplitude: -2.5853776201364e-15 + amplitude: -1.670088959116e-16 beta: '0110' hole: '' occupations: @@ -2260,7 +2260,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 4.2790860883987e-17 + amplitude: -4.8261048379274e-16 beta: '1001' hole: '' occupations: @@ -2282,7 +2282,7 @@ excited_states: - 1 part: '' - alpha: '1010' - amplitude: 1.2638597240785e-16 + amplitude: 2.7312737077419e-17 beta: '1010' hole: '' occupations: @@ -2304,7 +2304,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 1.6905598687494e-14 + amplitude: 3.914226408891e-15 beta: '1100' hole: '' occupations: @@ -2326,7 +2326,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -0.0095893791368216 + amplitude: -0.0095893791368178 beta: '0011' hole: '' occupations: @@ -2348,7 +2348,7 @@ excited_states: - 1 part: '' - alpha: '1100' - amplitude: 3.1977367767156e-17 + amplitude: 6.5608436482687e-17 beta: '0101' hole: '' occupations: @@ -2370,7 +2370,7 @@ excited_states: - 1 part: '' - alpha: '1100' - amplitude: 3.1476509874819e-16 + amplitude: 3.3836540153278e-16 beta: '0110' hole: '' occupations: @@ -2414,7 +2414,7 @@ excited_states: - 1 part: '' - alpha: '1100' - amplitude: 1.6905598687494e-14 + amplitude: 3.914226408891e-15 beta: '1010' hole: '' occupations: @@ -2436,7 +2436,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -7.54533797455e-16 + amplitude: -8.7337353028629e-16 beta: '1100' hole: '' occupations: @@ -2466,7 +2466,7 @@ excited_states: - 0.0 - 0.1888 dipole_moment_units: ua - excitation_energy: 13.118270530204 + excitation_energy: 13.118270530205 excitation_energy_units: eV multiplicity: '0.0000' oscillator_strength: 0.0 @@ -2478,7 +2478,7 @@ excited_states: - 0.0 - configurations: - alpha: '0011' - amplitude: 0.0040819357506179 + amplitude: 0.0040819357506175 beta: '0011' hole: '' occupations: @@ -2500,7 +2500,7 @@ excited_states: - 1 part: '' - alpha: '0011' - amplitude: 6.5124871104532e-16 + amplitude: 4.0750471228445e-16 beta: '0101' hole: '' occupations: @@ -2522,7 +2522,7 @@ excited_states: - 1 part: '' - alpha: '0011' - amplitude: -1.1451377572419e-17 + amplitude: 9.412152443924e-19 beta: '0110' hole: '' occupations: @@ -2566,7 +2566,7 @@ excited_states: - 1 part: '' - alpha: '0011' - amplitude: 7.3797294847617e-16 + amplitude: -6.3133580024529e-16 beta: '1010' hole: '' occupations: @@ -2588,7 +2588,7 @@ excited_states: - 0 part: '' - alpha: '0011' - amplitude: -4.3851839987361e-16 + amplitude: -4.7198782869552e-16 beta: '1100' hole: '' occupations: @@ -2610,7 +2610,7 @@ excited_states: - 0 part: '' - alpha: '0101' - amplitude: 6.5124871104532e-16 + amplitude: 4.0750471228445e-16 beta: '0011' hole: '' occupations: @@ -2654,7 +2654,7 @@ excited_states: - 1 part: '' - alpha: '0101' - amplitude: -6.7417457125529e-15 + amplitude: 3.997572249909e-15 beta: '0110' hole: '' occupations: @@ -2676,7 +2676,7 @@ excited_states: - 0 part: '' - alpha: '0101' - amplitude: 1.9312784840944e-15 + amplitude: 1.3810017728945e-16 beta: '1001' hole: '' occupations: @@ -2698,7 +2698,7 @@ excited_states: - 1 part: '' - alpha: '0101' - amplitude: 9.0814505491457e-17 + amplitude: 8.9823916895977e-17 beta: '1010' hole: '' occupations: @@ -2720,7 +2720,7 @@ excited_states: - 0 part: '' - alpha: '0101' - amplitude: 2.243820875294e-17 + amplitude: -5.8657958446474e-15 beta: '1100' hole: '' occupations: @@ -2742,7 +2742,7 @@ excited_states: - 0 part: '' - alpha: '0110' - amplitude: -1.1451377572419e-17 + amplitude: 9.412152443924e-19 beta: '0011' hole: '' occupations: @@ -2764,7 +2764,7 @@ excited_states: - 1 part: '' - alpha: '0110' - amplitude: -6.7417457125529e-15 + amplitude: 3.997572249909e-15 beta: '0101' hole: '' occupations: @@ -2786,7 +2786,7 @@ excited_states: - 1 part: '' - alpha: '0110' - amplitude: -0.08946457444532 + amplitude: -0.089464574445327 beta: '0110' hole: '' occupations: @@ -2808,7 +2808,7 @@ excited_states: - 0 part: '' - alpha: '0110' - amplitude: 5.2933290536457e-16 + amplitude: 5.6181174559149e-16 beta: '1001' hole: '' occupations: @@ -2830,7 +2830,7 @@ excited_states: - 1 part: '' - alpha: '0110' - amplitude: -1.0966050155807e-15 + amplitude: 8.150193082332e-16 beta: '1010' hole: '' occupations: @@ -2896,7 +2896,7 @@ excited_states: - 1 part: '' - alpha: '1001' - amplitude: 1.9312784840944e-15 + amplitude: 1.3810017728945e-16 beta: '0101' hole: '' occupations: @@ -2918,7 +2918,7 @@ excited_states: - 1 part: '' - alpha: '1001' - amplitude: 5.2933290536457e-16 + amplitude: 5.6181174559149e-16 beta: '0110' hole: '' occupations: @@ -2962,7 +2962,7 @@ excited_states: - 1 part: '' - alpha: '1001' - amplitude: -4.0903580143356e-16 + amplitude: 2.0652639485751e-15 beta: '1010' hole: '' occupations: @@ -2984,7 +2984,7 @@ excited_states: - 0 part: '' - alpha: '1001' - amplitude: -1.8523150780185e-16 + amplitude: -3.091938989283e-16 beta: '1100' hole: '' occupations: @@ -3006,7 +3006,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 7.3797294847617e-16 + amplitude: -6.3133580024529e-16 beta: '0011' hole: '' occupations: @@ -3028,7 +3028,7 @@ excited_states: - 1 part: '' - alpha: '1010' - amplitude: 9.0814505491457e-17 + amplitude: 8.9823916895977e-17 beta: '0101' hole: '' occupations: @@ -3050,7 +3050,7 @@ excited_states: - 1 part: '' - alpha: '1010' - amplitude: -1.0966050155807e-15 + amplitude: 8.150193082332e-16 beta: '0110' hole: '' occupations: @@ -3072,7 +3072,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: -4.0903580143356e-16 + amplitude: 2.0652639485751e-15 beta: '1001' hole: '' occupations: @@ -3094,7 +3094,7 @@ excited_states: - 1 part: '' - alpha: '1010' - amplitude: 0.01485164034323 + amplitude: 0.014851640343234 beta: '1010' hole: '' occupations: @@ -3116,7 +3116,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: -5.8932654556913e-15 + amplitude: -9.3928596951085e-15 beta: '1100' hole: '' occupations: @@ -3138,7 +3138,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -4.3851839987361e-16 + amplitude: -4.7198782869552e-16 beta: '0011' hole: '' occupations: @@ -3160,7 +3160,7 @@ excited_states: - 1 part: '' - alpha: '1100' - amplitude: 2.243820875294e-17 + amplitude: -5.8657958446474e-15 beta: '0101' hole: '' occupations: @@ -3204,7 +3204,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -1.8523150780185e-16 + amplitude: -3.091938989283e-16 beta: '1001' hole: '' occupations: @@ -3226,7 +3226,7 @@ excited_states: - 1 part: '' - alpha: '1100' - amplitude: -5.8932654556913e-15 + amplitude: -9.3928596951085e-15 beta: '1010' hole: '' occupations: @@ -3248,7 +3248,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -0.052417125798503 + amplitude: -0.052417125798498 beta: '1100' hole: '' occupations: @@ -3322,7 +3322,7 @@ excited_states: - 0.0 - -0.1009 dipole_moment_units: ua - excitation_energy: 15.991947444453 + excitation_energy: 15.991947444454 excitation_energy_units: eV multiplicity: '0.0000' oscillator_strength: 0.071217 @@ -3334,7 +3334,7 @@ excited_states: - 0.4263 - configurations: - alpha: '0011' - amplitude: -2.4938196206144e-18 + amplitude: -3.9490063286499e-16 beta: '0011' hole: '' occupations: @@ -3356,7 +3356,7 @@ excited_states: - 1 part: '' - alpha: '0011' - amplitude: -1.7443868889369e-17 + amplitude: 1.2400303982213e-15 beta: '0101' hole: '' occupations: @@ -3378,7 +3378,7 @@ excited_states: - 1 part: '' - alpha: '0011' - amplitude: 4.0891436618042e-17 + amplitude: 1.9380414149943e-17 beta: '0110' hole: '' occupations: @@ -3400,7 +3400,7 @@ excited_states: - 0 part: '' - alpha: '0011' - amplitude: 1.6559797630138e-16 + amplitude: 9.7918064810052e-16 beta: '1001' hole: '' occupations: @@ -3444,7 +3444,7 @@ excited_states: - 0 part: '' - alpha: '0011' - amplitude: -1.0856536043808e-16 + amplitude: -5.0803292645547e-17 beta: '1100' hole: '' occupations: @@ -3466,7 +3466,7 @@ excited_states: - 0 part: '' - alpha: '0101' - amplitude: -1.7443868889369e-17 + amplitude: 1.2400303982213e-15 beta: '0011' hole: '' occupations: @@ -3488,7 +3488,7 @@ excited_states: - 1 part: '' - alpha: '0101' - amplitude: 3.5458153919474e-15 + amplitude: 3.1288909318332e-15 beta: '0101' hole: '' occupations: @@ -3510,7 +3510,7 @@ excited_states: - 1 part: '' - alpha: '0101' - amplitude: -0.11589964296886 + amplitude: -0.11589964296887 beta: '0110' hole: '' occupations: @@ -3532,7 +3532,7 @@ excited_states: - 0 part: '' - alpha: '0101' - amplitude: 6.0748752211713e-16 + amplitude: 3.0222330426076e-15 beta: '1001' hole: '' occupations: @@ -3554,7 +3554,7 @@ excited_states: - 1 part: '' - alpha: '0101' - amplitude: -6.2540598509867e-17 + amplitude: 1.4356459263879e-17 beta: '1010' hole: '' occupations: @@ -3576,7 +3576,7 @@ excited_states: - 0 part: '' - alpha: '0101' - amplitude: 0.6245086801223 + amplitude: 0.62450868012231 beta: '1100' hole: '' occupations: @@ -3598,7 +3598,7 @@ excited_states: - 0 part: '' - alpha: '0110' - amplitude: 4.0891436618042e-17 + amplitude: 1.9380414149943e-17 beta: '0011' hole: '' occupations: @@ -3620,7 +3620,7 @@ excited_states: - 1 part: '' - alpha: '0110' - amplitude: -0.11589964296886 + amplitude: -0.11589964296887 beta: '0101' hole: '' occupations: @@ -3642,7 +3642,7 @@ excited_states: - 1 part: '' - alpha: '0110' - amplitude: -2.0247204233417e-15 + amplitude: 7.7233026874436e-16 beta: '0110' hole: '' occupations: @@ -3664,7 +3664,7 @@ excited_states: - 0 part: '' - alpha: '0110' - amplitude: 4.6024761942964e-17 + amplitude: 6.515975190389e-17 beta: '1001' hole: '' occupations: @@ -3686,7 +3686,7 @@ excited_states: - 1 part: '' - alpha: '0110' - amplitude: -2.3445383545625e-15 + amplitude: -3.4479096009346e-15 beta: '1010' hole: '' occupations: @@ -3708,7 +3708,7 @@ excited_states: - 0 part: '' - alpha: '0110' - amplitude: 6.7678645631783e-16 + amplitude: 9.7105504813561e-15 beta: '1100' hole: '' occupations: @@ -3730,7 +3730,7 @@ excited_states: - 0 part: '' - alpha: '1001' - amplitude: 1.6559797630138e-16 + amplitude: 9.7918064810052e-16 beta: '0011' hole: '' occupations: @@ -3752,7 +3752,7 @@ excited_states: - 1 part: '' - alpha: '1001' - amplitude: 6.0748752211713e-16 + amplitude: 3.0222330426076e-15 beta: '0101' hole: '' occupations: @@ -3774,7 +3774,7 @@ excited_states: - 1 part: '' - alpha: '1001' - amplitude: 4.6024761942964e-17 + amplitude: 6.515975190389e-17 beta: '0110' hole: '' occupations: @@ -3796,7 +3796,7 @@ excited_states: - 0 part: '' - alpha: '1001' - amplitude: -1.4588520573827e-15 + amplitude: 1.2999212344263e-15 beta: '1001' hole: '' occupations: @@ -3818,7 +3818,7 @@ excited_states: - 1 part: '' - alpha: '1001' - amplitude: 0.019506146765468 + amplitude: 0.019506146765471 beta: '1010' hole: '' occupations: @@ -3840,7 +3840,7 @@ excited_states: - 0 part: '' - alpha: '1001' - amplitude: -3.9663599239961e-17 + amplitude: -7.2376308841147e-17 beta: '1100' hole: '' occupations: @@ -3884,7 +3884,7 @@ excited_states: - 1 part: '' - alpha: '1010' - amplitude: -6.2540598509867e-17 + amplitude: 1.4356459263879e-17 beta: '0101' hole: '' occupations: @@ -3906,7 +3906,7 @@ excited_states: - 1 part: '' - alpha: '1010' - amplitude: -2.3445383545625e-15 + amplitude: -3.4479096009346e-15 beta: '0110' hole: '' occupations: @@ -3928,7 +3928,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 0.019506146765468 + amplitude: 0.019506146765471 beta: '1001' hole: '' occupations: @@ -3950,7 +3950,7 @@ excited_states: - 1 part: '' - alpha: '1010' - amplitude: -3.9268936264025e-16 + amplitude: -2.5300099551671e-15 beta: '1010' hole: '' occupations: @@ -3972,7 +3972,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 6.5032789253677e-15 + amplitude: -4.9188711751031e-15 beta: '1100' hole: '' occupations: @@ -3994,7 +3994,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -1.0856536043808e-16 + amplitude: -5.0803292645547e-17 beta: '0011' hole: '' occupations: @@ -4016,7 +4016,7 @@ excited_states: - 1 part: '' - alpha: '1100' - amplitude: 0.6245086801223 + amplitude: 0.62450868012231 beta: '0101' hole: '' occupations: @@ -4038,7 +4038,7 @@ excited_states: - 1 part: '' - alpha: '1100' - amplitude: 6.7678645631783e-16 + amplitude: 9.7105504813561e-15 beta: '0110' hole: '' occupations: @@ -4060,7 +4060,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -3.9663599239961e-17 + amplitude: -7.2376308841147e-17 beta: '1001' hole: '' occupations: @@ -4082,7 +4082,7 @@ excited_states: - 1 part: '' - alpha: '1100' - amplitude: 6.5032789253677e-15 + amplitude: -4.9188711751031e-15 beta: '1010' hole: '' occupations: @@ -4104,7 +4104,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 1.1635437458035e-15 + amplitude: 2.2693302506158e-15 beta: '1100' hole: '' occupations: @@ -4126,7 +4126,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.29602505701616 + amplitude: 0.29602505701613 beta: '1110' hole: '3' occupations: @@ -4148,7 +4148,7 @@ excited_states: - 0 part: '' - alpha: '1110' - amplitude: 0.29602505701616 + amplitude: 0.29602505701613 beta: '1100' hole: '3' occupations: @@ -4190,7 +4190,7 @@ excited_states: - 0.0 - configurations: - alpha: '0011' - amplitude: 1.5725335094787e-14 + amplitude: -1.7892490944736e-14 beta: '0011' hole: '' occupations: @@ -4212,7 +4212,7 @@ excited_states: - 1 part: '' - alpha: '0011' - amplitude: -1.951553121292e-15 + amplitude: -1.1403032174869e-15 beta: '0101' hole: '' occupations: @@ -4234,7 +4234,7 @@ excited_states: - 1 part: '' - alpha: '0011' - amplitude: 7.7964619602132e-18 + amplitude: -1.4703438233559e-17 beta: '0110' hole: '' occupations: @@ -4256,7 +4256,7 @@ excited_states: - 0 part: '' - alpha: '0011' - amplitude: -4.9968531919314e-15 + amplitude: 3.7421454315568e-15 beta: '1001' hole: '' occupations: @@ -4278,7 +4278,7 @@ excited_states: - 1 part: '' - alpha: '0011' - amplitude: 0.0111350871949 + amplitude: 0.011135087194897 beta: '1010' hole: '' occupations: @@ -4300,7 +4300,7 @@ excited_states: - 0 part: '' - alpha: '0011' - amplitude: 3.4448323796186e-17 + amplitude: -2.1273343603339e-18 beta: '1100' hole: '' occupations: @@ -4322,7 +4322,7 @@ excited_states: - 0 part: '' - alpha: '0101' - amplitude: -1.951553121292e-15 + amplitude: -1.1403032174869e-15 beta: '0011' hole: '' occupations: @@ -4344,7 +4344,7 @@ excited_states: - 1 part: '' - alpha: '0101' - amplitude: 1.4831801366895e-15 + amplitude: -9.4167625993051e-15 beta: '0101' hole: '' occupations: @@ -4366,7 +4366,7 @@ excited_states: - 1 part: '' - alpha: '0101' - amplitude: 0.052792234970027 + amplitude: 0.052792234970012 beta: '0110' hole: '' occupations: @@ -4388,7 +4388,7 @@ excited_states: - 0 part: '' - alpha: '0101' - amplitude: -8.9256767147826e-15 + amplitude: -4.7951491657431e-15 beta: '1001' hole: '' occupations: @@ -4410,7 +4410,7 @@ excited_states: - 1 part: '' - alpha: '0101' - amplitude: 5.4566936746961e-17 + amplitude: 4.4243429081829e-17 beta: '1010' hole: '' occupations: @@ -4432,7 +4432,7 @@ excited_states: - 0 part: '' - alpha: '0101' - amplitude: -0.29353225197587 + amplitude: -0.29353225197583 beta: '1100' hole: '' occupations: @@ -4454,7 +4454,7 @@ excited_states: - 0 part: '' - alpha: '0110' - amplitude: 7.7964619602132e-18 + amplitude: -1.4703438233559e-17 beta: '0011' hole: '' occupations: @@ -4476,7 +4476,7 @@ excited_states: - 1 part: '' - alpha: '0110' - amplitude: 0.052792234970027 + amplitude: 0.052792234970012 beta: '0101' hole: '' occupations: @@ -4498,7 +4498,7 @@ excited_states: - 1 part: '' - alpha: '0110' - amplitude: 3.2385170283841e-15 + amplitude: -3.079981228123e-15 beta: '0110' hole: '' occupations: @@ -4520,7 +4520,7 @@ excited_states: - 0 part: '' - alpha: '0110' - amplitude: 2.0118613036642e-17 + amplitude: 4.6370763411764e-17 beta: '1001' hole: '' occupations: @@ -4542,7 +4542,7 @@ excited_states: - 1 part: '' - alpha: '0110' - amplitude: 1.0661014316985e-14 + amplitude: 4.9163812578202e-15 beta: '1010' hole: '' occupations: @@ -4564,7 +4564,7 @@ excited_states: - 0 part: '' - alpha: '0110' - amplitude: 1.5363614760353e-15 + amplitude: 1.9614254164666e-15 beta: '1100' hole: '' occupations: @@ -4586,7 +4586,7 @@ excited_states: - 0 part: '' - alpha: '1001' - amplitude: -4.9968531919314e-15 + amplitude: 3.7421454315568e-15 beta: '0011' hole: '' occupations: @@ -4608,7 +4608,7 @@ excited_states: - 1 part: '' - alpha: '1001' - amplitude: -8.9256767147826e-15 + amplitude: -4.7951491657431e-15 beta: '0101' hole: '' occupations: @@ -4630,7 +4630,7 @@ excited_states: - 1 part: '' - alpha: '1001' - amplitude: 2.0118613036642e-17 + amplitude: 4.6370763411764e-17 beta: '0110' hole: '' occupations: @@ -4652,7 +4652,7 @@ excited_states: - 0 part: '' - alpha: '1001' - amplitude: -6.8249701591843e-15 + amplitude: -9.3248049397815e-16 beta: '1001' hole: '' occupations: @@ -4674,7 +4674,7 @@ excited_states: - 1 part: '' - alpha: '1001' - amplitude: 0.023303653173141 + amplitude: 0.023303653173151 beta: '1010' hole: '' occupations: @@ -4696,7 +4696,7 @@ excited_states: - 0 part: '' - alpha: '1001' - amplitude: 8.191967892401e-17 + amplitude: 1.0717216545905e-16 beta: '1100' hole: '' occupations: @@ -4718,7 +4718,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 0.0111350871949 + amplitude: 0.011135087194897 beta: '0011' hole: '' occupations: @@ -4740,7 +4740,7 @@ excited_states: - 1 part: '' - alpha: '1010' - amplitude: 5.4566936746961e-17 + amplitude: 4.4243429081829e-17 beta: '0101' hole: '' occupations: @@ -4762,7 +4762,7 @@ excited_states: - 1 part: '' - alpha: '1010' - amplitude: 1.0661014316985e-14 + amplitude: 4.9163812578202e-15 beta: '0110' hole: '' occupations: @@ -4784,7 +4784,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 0.023303653173141 + amplitude: 0.023303653173151 beta: '1001' hole: '' occupations: @@ -4806,7 +4806,7 @@ excited_states: - 1 part: '' - alpha: '1010' - amplitude: 6.185402467225e-15 + amplitude: 8.1349558767868e-15 beta: '1010' hole: '' occupations: @@ -4828,7 +4828,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 3.3008095873595e-16 + amplitude: -2.1820149138357e-15 beta: '1100' hole: '' occupations: @@ -4850,7 +4850,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 3.4448323796186e-17 + amplitude: -2.1273343603339e-18 beta: '0011' hole: '' occupations: @@ -4872,7 +4872,7 @@ excited_states: - 1 part: '' - alpha: '1100' - amplitude: -0.29353225197587 + amplitude: -0.29353225197583 beta: '0101' hole: '' occupations: @@ -4894,7 +4894,7 @@ excited_states: - 1 part: '' - alpha: '1100' - amplitude: 1.5363614760353e-15 + amplitude: 1.9614254164666e-15 beta: '0110' hole: '' occupations: @@ -4916,7 +4916,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 8.191967892401e-17 + amplitude: 1.0717216545905e-16 beta: '1001' hole: '' occupations: @@ -4938,7 +4938,7 @@ excited_states: - 1 part: '' - alpha: '1100' - amplitude: 3.3008095873595e-16 + amplitude: -2.1820149138357e-15 beta: '1010' hole: '' occupations: @@ -4960,7 +4960,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -2.4591517904949e-15 + amplitude: 1.5565914474656e-15 beta: '1100' hole: '' occupations: @@ -4982,7 +4982,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.63272744355014 + amplitude: 0.63272744355016 beta: '1110' hole: '3' occupations: @@ -5004,7 +5004,7 @@ excited_states: - 0 part: '' - alpha: '1110' - amplitude: 0.63272744355014 + amplitude: 0.63272744355016 beta: '1100' hole: '3' occupations: @@ -5048,241 +5048,481 @@ interstate_properties: ? !!python/tuple - 1 - 2 - : gamma_anti_sym: 0.70533 + : angular_momentum: + - !!python/complex '0.566718318j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.70533 gamma_sym: 0.661819 gamma_total: 0.96721 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 1 state_b: 2 ? !!python/tuple - 1 - 3 - : gamma_anti_sym: 0.694363 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '-0.673318285j' + gamma_anti_sym: 0.694363 gamma_sym: 0.675764 gamma_total: 0.968915 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 1 state_b: 3 ? !!python/tuple - 1 - 4 - : gamma_anti_sym: 0.695659 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.695659 gamma_sym: 0.682711 gamma_total: 0.974698 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 1 state_b: 4 ? !!python/tuple - 1 - 5 - : gamma_anti_sym: 0.704655 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '-0.72665728j' + - !!python/complex '0.0' + gamma_anti_sym: 0.704655 gamma_sym: 0.665083 gamma_total: 0.968955 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 1 state_b: 5 ? !!python/tuple - 1 - 6 - : gamma_anti_sym: 0.707913 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.062461605j' + - !!python/complex '0.0' + gamma_anti_sym: 0.707913 gamma_sym: 0.679657 gamma_total: 0.981363 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 1 state_b: 6 ? !!python/tuple - 2 - 1 - : gamma_anti_sym: 0.70533 + : angular_momentum: + - !!python/complex '-0.566718318j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.70533 gamma_sym: 0.661819 gamma_total: 0.96721 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 2 state_b: 1 ? !!python/tuple - 2 - 3 - : gamma_anti_sym: 0.481918 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.285350372j' + - !!python/complex '0.0' + gamma_anti_sym: 0.481918 gamma_sym: 0.530651 gamma_total: 0.716823 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 2 state_b: 3 ? !!python/tuple - 2 - 4 - : gamma_anti_sym: 0.485629 + : angular_momentum: + - !!python/complex '-0.854865399j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.485629 gamma_sym: 0.479223 gamma_total: 0.682269 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 2 state_b: 4 ? !!python/tuple - 2 - 5 - : gamma_anti_sym: 0.199118 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '-0.381257968j' + gamma_anti_sym: 0.199118 gamma_sym: 0.201873 gamma_total: 0.28355 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 2 state_b: 5 ? !!python/tuple - 2 - 6 - : gamma_anti_sym: 0.435102 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '-0.733372861j' + gamma_anti_sym: 0.435102 gamma_sym: 0.446794 gamma_total: 0.62365 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 2 state_b: 6 ? !!python/tuple - 3 - 1 - : gamma_anti_sym: 0.694363 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.673318285j' + gamma_anti_sym: 0.694363 gamma_sym: 0.675764 gamma_total: 0.968915 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 3 state_b: 1 ? !!python/tuple - 3 - 2 - : gamma_anti_sym: 0.481918 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '-0.285350372j' + - !!python/complex '0.0' + gamma_anti_sym: 0.481918 gamma_sym: 0.530651 gamma_total: 0.716823 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 3 state_b: 2 ? !!python/tuple - 3 - 4 - : gamma_anti_sym: 0.127467 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '-0.254873202j' + gamma_anti_sym: 0.127467 gamma_sym: 0.120827 gamma_total: 0.175633 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 3 state_b: 4 ? !!python/tuple - 3 - 5 - : gamma_anti_sym: 0.458668 + : angular_momentum: + - !!python/complex '-0.807367188j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.458668 gamma_sym: 0.448659 gamma_total: 0.641617 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 3 state_b: 5 ? !!python/tuple - 3 - 6 - : gamma_anti_sym: 0.217227 + : angular_momentum: + - !!python/complex '0.354618548j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.217227 gamma_sym: 0.232126 gamma_total: 0.317915 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 3 state_b: 6 ? !!python/tuple - 4 - 1 - : gamma_anti_sym: 0.695659 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.695659 gamma_sym: 0.682711 gamma_total: 0.974698 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 1 ? !!python/tuple - 4 - 2 - : gamma_anti_sym: 0.485629 + : angular_momentum: + - !!python/complex '0.854865399j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.485629 gamma_sym: 0.479223 gamma_total: 0.682269 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 2 ? !!python/tuple - 4 - 3 - : gamma_anti_sym: 0.127467 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.254873202j' + gamma_anti_sym: 0.127467 gamma_sym: 0.120827 gamma_total: 0.175633 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 3 ? !!python/tuple - 4 - 5 - : gamma_anti_sym: 0.367112 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.073971132j' + - !!python/complex '0.0' + gamma_anti_sym: 0.367112 gamma_sym: 0.605421 gamma_total: 0.70803 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 5 ? !!python/tuple - 4 - 6 - : gamma_anti_sym: 0.573911 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '-0.957101996j' + - !!python/complex '0.0' + gamma_anti_sym: 0.573911 gamma_sym: 0.402052 gamma_total: 0.700728 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 4 state_b: 6 ? !!python/tuple - 5 - 1 - : gamma_anti_sym: 0.704655 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.72665728j' + - !!python/complex '0.0' + gamma_anti_sym: 0.704655 gamma_sym: 0.665083 gamma_total: 0.968955 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 5 state_b: 1 ? !!python/tuple - 5 - 2 - : gamma_anti_sym: 0.199118 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.381257968j' + gamma_anti_sym: 0.199118 gamma_sym: 0.201873 gamma_total: 0.28355 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 5 state_b: 2 ? !!python/tuple - 5 - 3 - : gamma_anti_sym: 0.458668 + : angular_momentum: + - !!python/complex '0.807367188j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.458668 gamma_sym: 0.448659 gamma_total: 0.641617 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 5 state_b: 3 ? !!python/tuple - 5 - 4 - : gamma_anti_sym: 0.367112 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '-0.073971132j' + - !!python/complex '0.0' + gamma_anti_sym: 0.367112 gamma_sym: 0.605421 gamma_total: 0.70803 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 5 state_b: 4 ? !!python/tuple - 5 - 6 - : gamma_anti_sym: 0.08029 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.08029 gamma_sym: 0.553541 gamma_total: 0.559333 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 5 state_b: 6 ? !!python/tuple - 6 - 1 - : gamma_anti_sym: 0.707913 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '-0.062461605j' + - !!python/complex '0.0' + gamma_anti_sym: 0.707913 gamma_sym: 0.679657 gamma_total: 0.981363 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 6 state_b: 1 ? !!python/tuple - 6 - 2 - : gamma_anti_sym: 0.435102 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.733372861j' + gamma_anti_sym: 0.435102 gamma_sym: 0.446794 gamma_total: 0.62365 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 6 state_b: 2 ? !!python/tuple - 6 - 3 - : gamma_anti_sym: 0.217227 + : angular_momentum: + - !!python/complex '-0.354618548j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.217227 gamma_sym: 0.232126 gamma_total: 0.317915 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 6 state_b: 3 ? !!python/tuple - 6 - 4 - : gamma_anti_sym: 0.573911 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.957101996j' + - !!python/complex '0.0' + gamma_anti_sym: 0.573911 gamma_sym: 0.402052 gamma_total: 0.700728 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 6 state_b: 4 ? !!python/tuple - 6 - 5 - : gamma_anti_sym: 0.08029 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.08029 gamma_sym: 0.553541 gamma_total: 0.559333 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 6 state_b: 5 rasci_dimensions: diff --git a/tests/WaterTest_srdft.yaml b/tests/WaterTest_srdft.yaml index fa1693e..785058b 100644 --- a/tests/WaterTest_srdft.yaml +++ b/tests/WaterTest_srdft.yaml @@ -76,7 +76,7 @@ excited_states: transition_moment: null - configurations: - alpha: '1010' - amplitude: 0.69568718151201 + amplitude: 0.69568718149612 beta: '1100' hole: '' occupations: @@ -134,7 +134,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -0.69568718151103 + amplitude: -0.69568718152692 beta: '1010' hole: '' occupations: @@ -200,7 +200,7 @@ excited_states: - 0.0 - -0.2991 dipole_moment_units: ua - excitation_energy: 10.059910261392 + excitation_energy: 10.059910261393 excitation_energy_units: eV multiplicity: '2.0000' oscillator_strength: 0.0 @@ -212,7 +212,7 @@ excited_states: - 0.0 - configurations: - alpha: '1010' - amplitude: 0.6956083484829 + amplitude: 0.69560834849878 beta: '1100' hole: '' occupations: @@ -270,7 +270,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.69560834848387 + amplitude: 0.69560834846798 beta: '1010' hole: '' occupations: @@ -348,7 +348,7 @@ excited_states: - 0.0 - configurations: - alpha: '0110' - amplitude: -0.69699199477743 + amplitude: -0.6969919947775 beta: '1100' hole: '' occupations: @@ -406,7 +406,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.69699199477757 + amplitude: 0.6969919947775 beta: '0110' hole: '' occupations: @@ -472,7 +472,7 @@ excited_states: - 0.0 - -0.4571 dipole_moment_units: ua - excitation_energy: 11.674967069506 + excitation_energy: 11.674967069505 excitation_energy_units: eV multiplicity: '2.0000' oscillator_strength: 0.0 @@ -484,7 +484,7 @@ excited_states: - 0.0 - configurations: - alpha: '1001' - amplitude: -0.69179464586322 + amplitude: -0.69179464601681 beta: '1100' hole: '' occupations: @@ -542,7 +542,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.69179464612362 + amplitude: 0.69179464597003 beta: '1001' hole: '' occupations: @@ -620,7 +620,7 @@ excited_states: - 0.0 - configurations: - alpha: '1001' - amplitude: 0.69179319607142 + amplitude: 0.69179319591783 beta: '1100' hole: '' occupations: @@ -678,7 +678,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.69179319581102 + amplitude: 0.69179319596461 beta: '1001' hole: '' occupations: @@ -744,7 +744,7 @@ excited_states: - 0.0 - -0.1292 dipole_moment_units: ua - excitation_energy: 12.14648240873 + excitation_energy: 12.146482408731 excitation_energy_units: eV multiplicity: '0.0000' oscillator_strength: 0.0 @@ -758,241 +758,643 @@ interstate_properties: ? !!python/tuple - 1 - 2 - : gamma_anti_sym: 0.706435 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.706435 gamma_sym: 0.706652 gamma_total: 0.999203 + spin_matrices: + - &id001 + - - 0.0 + - *id001 + - *id001 state_a: 1 state_b: 2 ? !!python/tuple - 1 - 3 - : gamma_anti_sym: 0.706649 + : angular_momentum: + - !!python/complex '-0.175869928j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.706649 gamma_sym: 0.706427 gamma_total: 0.999195 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 1 state_b: 3 ? !!python/tuple - 1 - 4 - : gamma_anti_sym: 0.704238 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.704238 gamma_sym: 0.709192 gamma_total: 0.999452 + spin_matrices: + - &id002 + - - 0.0 + - *id002 + - *id002 state_a: 1 state_b: 4 ? !!python/tuple - 1 - 5 - : gamma_anti_sym: 0.706447 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.706447 gamma_sym: 0.70647 gamma_total: 0.999083 + spin_matrices: + - &id003 + - - 0.0 + - *id003 + - *id003 state_a: 1 state_b: 5 ? !!python/tuple - 1 - 6 - : gamma_anti_sym: 0.706466 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '-0.309012602j' + gamma_anti_sym: 0.706466 gamma_sym: 0.706445 gamma_total: 0.999079 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 1 state_b: 6 ? !!python/tuple - 2 - 1 - : gamma_anti_sym: 0.706435 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.706435 gamma_sym: 0.706652 gamma_total: 0.999203 + spin_matrices: + - &id004 + - - 0.0 + - *id004 + - *id004 state_a: 2 state_b: 1 ? !!python/tuple - 2 - 3 - : gamma_anti_sym: 0.00125 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.00125 gamma_sym: 0.999584 gamma_total: 0.999585 + spin_matrices: + - &id005 + - - 0.0 + - *id005 + - *id005 state_a: 2 state_b: 3 ? !!python/tuple - 2 - 4 - : gamma_anti_sym: 0.499826 + : angular_momentum: + - !!python/complex '0.971733148j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499826 gamma_sym: 0.499836 gamma_total: 0.706868 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 2 state_b: 4 ? !!python/tuple - 2 - 5 - : gamma_anti_sym: 0.499217 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.233651627j' + - !!python/complex '0.0' + gamma_anti_sym: 0.499217 gamma_sym: 0.50112 gamma_total: 0.707347 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 2 state_b: 5 ? !!python/tuple - 2 - 6 - : gamma_anti_sym: 0.499172 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499172 gamma_sym: 0.499851 gamma_total: 0.706416 + spin_matrices: + - &id006 + - - 0.0 + - *id006 + - *id006 state_a: 2 state_b: 6 ? !!python/tuple - 3 - 1 - : gamma_anti_sym: 0.706649 + : angular_momentum: + - !!python/complex '0.175869928j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.706649 gamma_sym: 0.706427 gamma_total: 0.999195 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 3 state_b: 1 ? !!python/tuple - 3 - 2 - : gamma_anti_sym: 0.00125 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.00125 gamma_sym: 0.999584 gamma_total: 0.999585 + spin_matrices: + - &id007 + - - 0.0 + - *id007 + - *id007 state_a: 3 state_b: 2 ? !!python/tuple - 3 - 4 - : gamma_anti_sym: 0.499826 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499826 gamma_sym: 0.499832 gamma_total: 0.706865 + spin_matrices: + - &id008 + - - 0.0 + - *id008 + - *id008 state_a: 3 state_b: 4 ? !!python/tuple - 3 - 5 - : gamma_anti_sym: 0.49918 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.49918 gamma_sym: 0.499842 gamma_total: 0.706415 + spin_matrices: + - &id009 + - - 0.0 + - *id009 + - *id009 state_a: 3 state_b: 5 ? !!python/tuple - 3 - 6 - : gamma_anti_sym: 0.499222 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '-0.233600423j' + - !!python/complex '0.0' + gamma_anti_sym: 0.499222 gamma_sym: 0.501127 gamma_total: 0.707355 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 3 state_b: 6 ? !!python/tuple - 4 - 1 - : gamma_anti_sym: 0.704238 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.704238 gamma_sym: 0.709192 gamma_total: 0.999452 + spin_matrices: + - &id010 + - - 0.0 + - *id010 + - *id010 state_a: 4 state_b: 1 ? !!python/tuple - 4 - 2 - : gamma_anti_sym: 0.499826 + : angular_momentum: + - !!python/complex '-0.971733148j' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499826 gamma_sym: 0.499836 gamma_total: 0.706868 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 4 state_b: 2 ? !!python/tuple - 4 - 3 - : gamma_anti_sym: 0.499826 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499826 gamma_sym: 0.499832 gamma_total: 0.706865 + spin_matrices: + - &id011 + - - 0.0 + - *id011 + - *id011 state_a: 4 state_b: 3 ? !!python/tuple - 4 - 5 - : gamma_anti_sym: 0.01283 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.020010854j' + gamma_anti_sym: 0.01283 gamma_sym: 0.012827 gamma_total: 0.018142 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 4 state_b: 5 ? !!python/tuple - 4 - 6 - : gamma_anti_sym: 0.012799 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.012799 gamma_sym: 0.012802 gamma_total: 0.018102 + spin_matrices: + - &id012 + - - 0.0 + - *id012 + - *id012 state_a: 4 state_b: 6 ? !!python/tuple - 5 - 1 - : gamma_anti_sym: 0.706447 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.706447 gamma_sym: 0.70647 gamma_total: 0.999083 + spin_matrices: + - &id013 + - - 0.0 + - *id013 + - *id013 state_a: 5 state_b: 1 ? !!python/tuple - 5 - 2 - : gamma_anti_sym: 0.499217 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '-0.233651627j' + - !!python/complex '0.0' + gamma_anti_sym: 0.499217 gamma_sym: 0.50112 gamma_total: 0.707347 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 5 state_b: 2 ? !!python/tuple - 5 - 3 - : gamma_anti_sym: 0.49918 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.49918 gamma_sym: 0.499842 gamma_total: 0.706415 + spin_matrices: + - &id014 + - - 0.0 + - *id014 + - *id014 state_a: 5 state_b: 3 ? !!python/tuple - 5 - 4 - : gamma_anti_sym: 0.01283 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '-0.020010854j' + gamma_anti_sym: 0.01283 gamma_sym: 0.012827 gamma_total: 0.018142 + spin_matrices: + - - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - !!python/complex '0.707107' + - !!python/complex '0.0' + - !!python/complex '0.707107' + - - !!python/complex '0.0' + - !!python/complex '0.707107' + - !!python/complex '0.0' + - - - !!python/complex '0.0' + - !!python/complex '0.707107j' + - !!python/complex '0.0' + - - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - !!python/complex '0.707107j' + - - !!python/complex '0.0' + - !!python/complex '-0.707107j' + - !!python/complex '0.0' + - - - !!python/complex '-1.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + - - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '1.0' state_a: 5 state_b: 4 ? !!python/tuple - 5 - 6 - : gamma_anti_sym: 0.000106 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.000106 gamma_sym: 0.999379 gamma_total: 0.999379 + spin_matrices: + - &id015 + - - 0.0 + - *id015 + - *id015 state_a: 5 state_b: 6 ? !!python/tuple - 6 - 1 - : gamma_anti_sym: 0.706466 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.309012602j' + gamma_anti_sym: 0.706466 gamma_sym: 0.706445 gamma_total: 0.999079 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 6 state_b: 1 ? !!python/tuple - 6 - 2 - : gamma_anti_sym: 0.499172 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.499172 gamma_sym: 0.499851 gamma_total: 0.706416 + spin_matrices: + - &id016 + - - 0.0 + - *id016 + - *id016 state_a: 6 state_b: 2 ? !!python/tuple - 6 - 3 - : gamma_anti_sym: 0.499222 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.233600423j' + - !!python/complex '0.0' + gamma_anti_sym: 0.499222 gamma_sym: 0.501127 gamma_total: 0.707355 + spin_matrices: + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' + - - - !!python/complex '0.0' state_a: 6 state_b: 3 ? !!python/tuple - 6 - 4 - : gamma_anti_sym: 0.012799 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.012799 gamma_sym: 0.012802 gamma_total: 0.018102 + spin_matrices: + - &id017 + - - 0.0 + - *id017 + - *id017 state_a: 6 state_b: 4 ? !!python/tuple - 6 - 5 - : gamma_anti_sym: 0.000106 + : angular_momentum: + - !!python/complex '0.0' + - !!python/complex '0.0' + - !!python/complex '0.0' + gamma_anti_sym: 0.000106 gamma_sym: 0.999379 gamma_total: 0.999379 + spin_matrices: + - &id018 + - - 0.0 + - *id018 + - *id018 state_a: 6 state_b: 5 rasci_dimensions: diff --git a/tests/test_data.db b/tests/test_data.db index f6ed2f3c65973f45862a525752ba8266aed4fa4b..a66360fff57f724dcd4e5ce5bee345c5b43f17c5 100644 GIT binary patch delta 1184964 zcmeEP30#y__h$AP78&+s_5oCsW!M){aDCHEG560*)YLK;%q2Ay#5Hq)$T{v}rnafz zMk)%Q3$>-Lu@sxleP?bKm9O z*Zn2;q3#{s2f6ohe`#eWrF&N=_n}U>A1##U^u_2p z-tK<0xu%lkRaK|In#q-(SsZpJ;@DKKWcSY9huROA&ox!bot(l3CDKbGK_ibHqTNnT z?(PS;l=HFYdiqv!;yL-Z)p9+%Rbpms*J~<3BFt zl)Ce^CM~CMB_+e&tlFmhh%4DQY53)leP<2mJ)&1bF10N1(-i@8Jh;-Yn+m)wO2-8xwW24 zDPDeRVBD*NX{%NhSm432x#J8hc&f-$5Kj1wFHgr74(Q?hLHDk57L*vRVi6gm^ z^zs?K0;hk=rQ{u)RU9n5b%6?WDt`~hLsF`*qz`nem|({v9ru;)yL%2xW;efZ1e2Wv zlZ!??FVIb05})%Zmha4W{G01`nQlt^M69e?zITdOM5%h!Qw+eJoAL8zag|KFn?f@_NbSRwW)6xR(`iLJ4D1jrAbYE+R-w=Q zp#5#RluqLgUi@;^8(hhNxk2B5^6mjHb+mWZ@%Pg{ec#^fEiQG}YPbF)M?cS%47*g} z?;O>ED@l6etx4PE3a)fasGq#sCpXakP)wY?vyNsH&w5CjR?6pd?|i$o=hZIpA9E?v 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