/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/shg_int/ |
H A D | generic_shg_integrals_init.F | 315 SUBROUTINE get_clebsch_gordon_coefficients(my_cg, cg_none0_list, ncg_none0, & argument 319 INTEGER, DIMENSION(:, :, :), POINTER :: cg_none0_list local 344 ALLOCATE (cg_none0_list(nsfunc1, nsfunc2, nlist_max)) 345 cg_none0_list = 0 392 CALL reallocate(cg_none0_list, 1, nsfunc1, 1, nsfunc2, 1, nlist) 395 cg_none0_list(iso1, iso2, nlist) = ilist
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H A D | construct_shg.F | 621 lca, first_sgfca, nshellca, cg_coeff, cg_none0_list, & argument 631 INTEGER, DIMENSION(:, :, :), INTENT(IN) :: cg_none0_list local 664 isoaa = cg_none0_list(isoa1, isoa2, ilist) 709 lca, first_sgfca, nshellca, cg_coeff, cg_none0_list, & argument 719 INTEGER, DIMENSION(:, :, :), INTENT(IN) :: cg_none0_list local 757 isoaa = cg_none0_list(isoa1, isoa2, ilist) 816 INTEGER, DIMENSION(:, :, :), INTENT(IN) :: cg_none0_list local 849 isobb = cg_none0_list(isob1, isob2, ilist) 897 lcb, first_sgfcb, nshellcb, cg_coeff, cg_none0_list, & argument 907 INTEGER, DIMENSION(:, :, :), INTENT(IN) :: cg_none0_list local [all …]
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H A D | generic_shg_integrals.F | 256 cg_coeff, cg_none0_list, ncg_none0, & argument 269 INTEGER, DIMENSION(:, :, :), INTENT(IN) :: cg_none0_list local 289 cg_coeff, cg_none0_list, ncg_none0, & 315 cg_coeff, cg_none0_list, ncg_none0, & argument 328 INTEGER, DIMENSION(:, :, :), INTENT(IN) :: cg_none0_list local 348 cg_coeff, cg_none0_list, ncg_none0, & 794 obb_index, fbb_index, cg_coeff, cg_none0_list, & argument 807 INTEGER, DIMENSION(:, :, :), INTENT(IN) :: cg_none0_list local 921 cg_coeff, cg_none0_list, & 1119 INTEGER, DIMENSION(:, :, :), INTENT(IN) :: cg_none0_list local [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/shg_int/ |
H A D | generic_shg_integrals_init.F | 315 SUBROUTINE get_clebsch_gordon_coefficients(my_cg, cg_none0_list, ncg_none0, & argument 319 INTEGER, DIMENSION(:, :, :), POINTER :: cg_none0_list local 344 ALLOCATE (cg_none0_list(nsfunc1, nsfunc2, nlist_max)) 345 cg_none0_list = 0 392 CALL reallocate(cg_none0_list, 1, nsfunc1, 1, nsfunc2, 1, nlist) 395 cg_none0_list(iso1, iso2, nlist) = ilist
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H A D | construct_shg.F | 621 lca, first_sgfca, nshellca, cg_coeff, cg_none0_list, & argument 631 INTEGER, DIMENSION(:, :, :), INTENT(IN) :: cg_none0_list local 664 isoaa = cg_none0_list(isoa1, isoa2, ilist) 709 lca, first_sgfca, nshellca, cg_coeff, cg_none0_list, & argument 719 INTEGER, DIMENSION(:, :, :), INTENT(IN) :: cg_none0_list local 757 isoaa = cg_none0_list(isoa1, isoa2, ilist) 816 INTEGER, DIMENSION(:, :, :), INTENT(IN) :: cg_none0_list local 849 isobb = cg_none0_list(isob1, isob2, ilist) 897 lcb, first_sgfcb, nshellcb, cg_coeff, cg_none0_list, & argument 907 INTEGER, DIMENSION(:, :, :), INTENT(IN) :: cg_none0_list local [all …]
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H A D | generic_shg_integrals.F | 256 cg_coeff, cg_none0_list, ncg_none0, & argument 269 INTEGER, DIMENSION(:, :, :), INTENT(IN) :: cg_none0_list local 289 cg_coeff, cg_none0_list, ncg_none0, & 315 cg_coeff, cg_none0_list, ncg_none0, & argument 328 INTEGER, DIMENSION(:, :, :), INTENT(IN) :: cg_none0_list local 348 cg_coeff, cg_none0_list, ncg_none0, & 794 obb_index, fbb_index, cg_coeff, cg_none0_list, & argument 807 INTEGER, DIMENSION(:, :, :), INTENT(IN) :: cg_none0_list local 921 cg_coeff, cg_none0_list, & 1119 INTEGER, DIMENSION(:, :, :), INTENT(IN) :: cg_none0_list local [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | lri_integrals.F | 171 lri_env%cg_shg%cg_coeff, lri_env%cg_shg%cg_none0_list, & 184 … lri_env%cg_shg%cg_coeff, lri_env%cg_shg%cg_none0_list, & 330 … lri_env%cg_shg%cg_coeff, lri_env%cg_shg%cg_none0_list, & 343 … lri_env%cg_shg%cg_coeff, lri_env%cg_shg%cg_none0_list, & 552 lri_env%cg_shg%cg_coeff, lri_env%cg_shg%cg_none0_list, & 562 lri_env%cg_shg%cg_coeff, lri_env%cg_shg%cg_none0_list, &
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H A D | shg_integrals_test.F | 691 INTEGER, DIMENSION(:, :, :), POINTER :: cg_none0_list, fba_index, fbb_index, & local 741 CALL get_clebsch_gordon_coefficients(cg_coeff, cg_none0_list, ncg_none0, maxl_orb, maxl_ri) 748 cg_coeff, cg_none0_list, ncg_none0, & 765 cg_coeff, cg_none0_list, ncg_none0, & 797 DEALLOCATE (cg_coeff, cg_none0_list, ncg_none0)
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H A D | lri_environment_types.F | 209 INTEGER, DIMENSION(:, :, :), POINTER :: cg_none0_list component 432 NULLIFY (lri_env%cg_shg%cg_none0_list) 521 IF (ASSOCIATED(lri_env%cg_shg%cg_none0_list)) THEN 522 DEALLOCATE (lri_env%cg_shg%cg_none0_list)
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H A D | lri_environment_init.F | 173 lri_env%cg_shg%cg_none0_list, & 396 lri_env%cg_shg%cg_none0_list, &
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | lri_integrals.F | 171 lri_env%cg_shg%cg_coeff, lri_env%cg_shg%cg_none0_list, & 184 … lri_env%cg_shg%cg_coeff, lri_env%cg_shg%cg_none0_list, & 330 … lri_env%cg_shg%cg_coeff, lri_env%cg_shg%cg_none0_list, & 343 … lri_env%cg_shg%cg_coeff, lri_env%cg_shg%cg_none0_list, & 552 lri_env%cg_shg%cg_coeff, lri_env%cg_shg%cg_none0_list, & 562 lri_env%cg_shg%cg_coeff, lri_env%cg_shg%cg_none0_list, &
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H A D | shg_integrals_test.F | 691 INTEGER, DIMENSION(:, :, :), POINTER :: cg_none0_list, fba_index, fbb_index, & local 741 CALL get_clebsch_gordon_coefficients(cg_coeff, cg_none0_list, ncg_none0, maxl_orb, maxl_ri) 748 cg_coeff, cg_none0_list, ncg_none0, & 765 cg_coeff, cg_none0_list, ncg_none0, & 797 DEALLOCATE (cg_coeff, cg_none0_list, ncg_none0)
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H A D | lri_environment_types.F | 209 INTEGER, DIMENSION(:, :, :), POINTER :: cg_none0_list component 432 NULLIFY (lri_env%cg_shg%cg_none0_list) 506 IF (ASSOCIATED(lri_env%cg_shg%cg_none0_list)) THEN 507 DEALLOCATE (lri_env%cg_shg%cg_none0_list)
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H A D | lri_environment_init.F | 173 lri_env%cg_shg%cg_none0_list, & 396 lri_env%cg_shg%cg_none0_list, &
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