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Cubeprop ROHF tests.

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PeterKraus committed Sep 6, 2018
1 parent 4f49d53 commit 8f51ac5a28e0cc205f941f0109dd76f72bf2f72b
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@@ -45,7 +45,7 @@ foreach(test_name adc1 adc2 casscf-fzc-sp casscf-semi casscf-sa-sp ao-casscf-sp
cc9 cc9a cdomp2-1 cdomp2-2 cepa0-grad1 cepa0-grad2 cepa1
cepa2 cepa3 cepa4 cepa-module ci-multi cisd-h2o+-0 cisd-h2o+-1
cisd-h2o+-2 cisd-h2o-clpse cisd-opt-fd cisd-sp cisd-sp-2
ci-property cubeprop decontract dcft-grad1 dcft-grad2
ci-property cubeprop cubeprop-o3 decontract dcft-grad1 dcft-grad2
dcft-grad3 dcft-grad4 dcft1 dcft2 dcft3 dcft4 dcft5 dcft6
dcft7 dcft8 dcft9 ao-dfcasscf-sp dfcasscf-sa-sp dfcasscf-fzc-sp dfcasscf-sp
dfccd1 dfccdl1 dfccd-grad1 dfccsd1 dfccsdl1 dfccsd-grad1 dfccsd-t-grad1
@@ -0,0 +1,8 @@
include(TestingMacros)
file(COPY O1_HOMO.cube.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
file(COPY O1_LUMO.cube.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
file(COPY O3_B2g_SOMO.cube.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
file(COPY O3_B3g_SOMO.cube.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
file(COPY O3_DOMO.cube.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
file(COPY O3_LVMO.cube.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
add_regression_test(cubeprop "psi;quicktests;cubeprop")

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@@ -0,0 +1,38 @@
#! ROHF frontier orbitals of O(s) and O(t).
molecule o1 {
0 1
O
O 1 1.208
}
molecule o3 {
0 3
O
O 1 1.208
}
set basis cc-pvdz
set df_scf_guess false
set scf_type pk
set cubeprop_tasks ['frontier_orbitals']
set cubic_grid_overage [1.0,1.0,1.0]
set e_convergence 9
set d_convergence 8
set reference rhf
scf_e, scf_wfn = energy('scf', return_wfn=True, molecule=o1)
cubeprop(scf_wfn)
compare_cubes("O1_HOMO.cube.ref","Psi_a_8_1-B3g_HOMO.cube", "Comparing singlet HOMO") #TEST
compare_cubes("O1_LUMO.cube.ref","Psi_a_9_1-B2g_LUMO.cube", "Comparing singlet LUMO") #TEST
set reference rohf
scf_e, scf_wfn = energy('scf', return_wfn=True, molecule=o3)
cubeprop(scf_wfn)
compare_cubes("O3_DOMO.cube.ref","Psi_a_7_1-B2u_DOMO.cube", "Comparing triplet DOMO") #TEST
compare_cubes("O3_B3g_SOMO.cube.ref","Psi_a_8_1-B3g_SOMO.cube", "Comparing triplet B3g SOMO") #TEST
compare_cubes("O3_B2g_SOMO.cube.ref","Psi_a_9_1-B2g_SOMO.cube", "Comparing triplet B2g SOMO") #TEST
compare_cubes("O3_LVMO.cube.ref","Psi_a_10_3-B1u_LVMO.cube", "Comparing triplet LVMO") #TEST
@@ -4,6 +4,8 @@ file(COPY Psi_a_2_2-A1.cube.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
file(COPY Psi_a_3_1-B2.cube.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
file(COPY Psi_a_4_3-A1.cube.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
file(COPY Psi_a_5_1-B1.cube.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
file(COPY Psi_a_6_4-A1.cube.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
file(COPY DUAL.cube.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
file(COPY Da.cube.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
file(COPY Db.cube.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
file(COPY Ds.cube.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR})

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