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XAS_TDP| Minor changes in density projection
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@abussy @pseewald
abussy authored and pseewald committed Oct 9, 2019
1 parent fda0f31 commit e9fe9b8
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Showing 8 changed files with 4,180 additions and 3,033 deletions.
3 changes: 2 additions & 1 deletion src/common/mathlib.F
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Expand Up @@ -56,7 +56,8 @@ MODULE mathlib
reflect_vector, &
dotprod_3d, &
transpose_3d, &
expint, abnormal_value
expint, abnormal_value, &
get_diag

INTERFACE det_3x3
MODULE PROCEDURE det_3x3_1, det_3x3_2
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9 changes: 5 additions & 4 deletions src/input_constants.F
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Expand Up @@ -544,9 +544,8 @@ MODULE input_constants
sic_list_unpaired = 2
INTEGER, PARAMETER, PUBLIC :: tddfpt_singlet = 0, &
tddfpt_triplet = 1, &
tddfpt_both = 2, &
tddfpt_lsd = 3, &
tddfpt_roks = 4
tddfpt_spin_cons = 2, &
tddfpt_spin_flip = 3
INTEGER, PARAMETER, PUBLIC :: tddfpt_lanczos = 0, &
tddfpt_davidson = 1
INTEGER, PARAMETER, PUBLIC :: oe_none = 0, &
Expand Down Expand Up @@ -632,7 +631,9 @@ MODULE input_constants

! Time-dependent XAS
INTEGER, PARAMETER, PUBLIC :: xas_tdp_by_index = 1, &
xas_tdp_by_kind = 2
xas_tdp_by_kind = 2, &
xas_tdp_roks = 3, &
xas_tdp_uks = 4

! Form of dipole operator for TDDFPT oscillator strength calculation
INTEGER, PARAMETER, PUBLIC :: tddfpt_dipole_berry = 1, &
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82 changes: 39 additions & 43 deletions src/input_cp2k_dft.F
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Original file line number Diff line number Diff line change
Expand Up @@ -96,7 +96,7 @@ MODULE input_cp2k_dft
xas_2s_type, xas_3d_type, xas_3p_type, xas_3s_type, xas_4d_type, xas_4f_type, xas_4p_type, &
xas_4s_type, xas_dip_len, xas_dip_vel, xas_dscf, xas_none, xas_tp_fh, xas_tp_flex, &
xas_tp_hh, xas_tp_xfh, xas_tp_xhh, xes_tp_val, xas_not_excited, xas_tdp_by_kind, &
xas_tdp_by_index, tddfpt_both
xas_tdp_by_index, tddfpt_spin_cons, tddfpt_spin_flip
USE input_cp2k_almo, ONLY: create_almo_scf_section
USE input_cp2k_distribution, ONLY: create_distribution_section
USE input_cp2k_field, ONLY: create_efield_section,&
Expand Down Expand Up @@ -7884,7 +7884,7 @@ SUBROUTINE create_xas_tdp_section(section)
description="XAS simulations using TDDFPT. Excitation from specified "//&
"core orbitals are considered one at a time. In case of high symmetry "//&
"structures, donor core orbitals should be localized.", &
n_keywords=13, n_subsections=4, repeats=.FALSE.)
n_keywords=7, n_subsections=5, repeats=.FALSE.)

NULLIFY (keyword, subsection, print_key)

Expand All @@ -7910,14 +7910,40 @@ SUBROUTINE create_xas_tdp_section(section)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

CALL keyword_create(keyword, name="EXCITATIONS", &
variants=(/"EXCITATION"/), &
description="Specify the type of excitation to consider. In case of a "//&
"resctricted closed-shell ground state calculation, "//&
"RCS_SINGLET or/and RCS_TRIPLET can be chosen. In case of a "//&
"open-shell ground state calculation (either UKS or ROKS), "//&
"standard spin conserving excitation (OS_SPIN_CONS) or/and "//&
"spin-flip excitation (OS_SPIN_FLIP) can be chosen.",&
usage="EXCITATIONS {string}", &
repeats=.TRUE., &
default_i_val=tddfpt_singlet, &
enum_c_vals=s2a("RCS_SINGLET", "RCS_TRIPLET", "OS_SPIN_CONS", "OS_SPIN_FLIP"), &
enum_i_vals=(/tddfpt_singlet, tddfpt_triplet, tddfpt_spin_cons, tddfpt_spin_flip/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)


! The donor state subsection

CALL section_create(subsection, name="DONOR_STATES", &
description="Specifications for the donor states from which core "// &
"electrons are excited", &
n_keywords=5, &
n_subsections=0, &
repeats=.FALSE.)

CALL keyword_create(keyword, name="DEFINE_EXCITED", &
description="Whether the atoms to be excited should be defined by "// &
"a list of atom indices or by a list of atom kinds.", &
usage="DEFINE_EXCITED string", &
default_i_val=xas_tdp_by_index, &
enum_c_vals=s2a("BY_INDEX", "BY_KIND"), &
enum_i_vals=(/xas_tdp_by_index, xas_tdp_by_kind/))
CALL section_add_keyword(section, keyword)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)

CALL keyword_create(keyword, name="ATOM_LIST", &
Expand All @@ -7926,7 +7952,7 @@ SUBROUTINE create_xas_tdp_section(section)
"Keyword only taken into account if DEFINE_EXCITED = BY_INDEX", &
usage="ATOM_LIST {integer} {integer} .. {integer} ", &
n_var=-1, type_of_var=integer_t, repeats=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)

CALL keyword_create(keyword, name="KIND_LIST", &
Expand All @@ -7935,7 +7961,7 @@ SUBROUTINE create_xas_tdp_section(section)
"Keyword only taken into account if DEFINE_EXCITED = BY_KIND", &
usage="KIND_LIST {string} {string} .. {string} ", &
n_var=-1, type_of_var=char_t, repeats=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)

CALL keyword_create(keyword, name="STATE_TYPES", &
Expand All @@ -7952,7 +7978,7 @@ SUBROUTINE create_xas_tdp_section(section)
enum_c_vals=s2a("1S", "2S", "2P", "NE"), &
enum_desc=s2a("1s orbital", "2s orbital", "2p orbitals", "not excited"), &
enum_i_vals=(/xas_1s_type, xas_2s_type, xas_2p_type, xas_not_excited/))
CALL section_add_keyword(section, keyword)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)

CALL keyword_create(keyword, name="N_SEARCH", &
Expand All @@ -7962,43 +7988,13 @@ SUBROUTINE create_xas_tdp_section(section)
"then all searched states are first localized.",&
usage="N_SEARCH {integer}",&
default_i_val=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

CALL keyword_create(keyword, name="NGAUSS", &
description="Number of GTOs used when expanding STOs for core donor "// &
"states identification.", &
usage="NGAUSS {integer}", &
default_i_val=3)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

CALL keyword_create(keyword, name="DIPOLE_FORM", &
variants=(/"DIP_FORM"/), &
description="Type of integral to get the oscillator strengths "// &
"in the dipole approximation", &
usage="DIPOLE_FORM {string}", &
default_i_val=xas_dip_vel, &
enum_c_vals=s2a("LENGTH", "VELOCITY"), &
enum_desc=s2a("Length form ⟨ 0 | e r | n ⟩", &
"Velocity form ⟨ 0 | d/dr | n ⟩"), &
enum_i_vals=(/xas_dip_len, xas_dip_vel/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

CALL keyword_create(keyword, name="EXCITATIONS", &
variants=(/"EXCITATION"/), &
description="Whether singlet or triplet excitations should be "// &
"considered (starting from the spin-restricted ground state)."//&
"BOTH is needed for spin-orbit coupling calculations." //&
"Note: only applies for spin-restricted calculations",&
usage="EXCITATIONS {string}", &
default_i_val=tddfpt_singlet, &
enum_c_vals=s2a("SINGLET", "TRIPLET", "BOTH"), &
enum_i_vals=(/tddfpt_singlet, tddfpt_triplet, tddfpt_both/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)

CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
! End of the donor states subsection

CALL keyword_create(keyword, name="SPIN_ORBIT_COUPLING", &
variants=(/"SOC"/), &
description="Whether spin-orbit coupling should be added. " // &
Expand All @@ -8018,6 +8014,7 @@ SUBROUTINE create_xas_tdp_section(section)
CALL keyword_release(keyword)

CALL keyword_create(keyword, name="GRID", &
variants=(/"ATOMIC_GRID"/), &
description="Specification of the atomic grids for a given atomic kind."//&
"This keyword can/should be repeated for each excited kind. "//&
"The default grid dimensions are those set for the GAPW "// &
Expand Down Expand Up @@ -8057,7 +8054,6 @@ SUBROUTINE create_xas_tdp_section(section)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)

!TODO: update keywrod description
CALL section_create(subsubsection, name="OT_DIAG", &
description="Defines a set of parameters in case the OT (orbital " // &
"transformation) iterative eigensolver should be used. " // &
Expand Down

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