/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | shg_integrals_test.F | 221 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: scona_shg, sconb_shg local 282 CALL contraction_matrix_shg(oba, scona_shg) 306 CALL test_shg_overlap_integrals(oba, obb, rab, nrep, scona_shg, sconb_shg, & 309 CALL test_shg_ra2m_integrals(oba, obb, rab, nrep, scona_shg, sconb_shg, & 317 DEALLOCATE (scona_shg, sconb_shg, rab) 347 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: scona_shg, sconb_shg local 396 oba, obb, scona_shg, sconb_shg, & 518 REAL(KIND=dp), DIMENSION(:, :, :), INTENT(IN) :: scona_shg, sconb_shg local 554 scona_shg, sconb_shg, calc_derivatives) 599 REAL(KIND=dp), DIMENSION(:, :, :), INTENT(IN) :: scona_shg, sconb_shg local [all …]
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H A D | kpoint_coulomb_2c.F | 388 … fba=basis_set_a, fbb=basis_set_b, scona_shg=contr_a, sconb_shg=contr_b, omega=cutoff, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | shg_integrals_test.F | 221 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: scona_shg, sconb_shg local 282 CALL contraction_matrix_shg(oba, scona_shg) 306 CALL test_shg_overlap_integrals(oba, obb, rab, nrep, scona_shg, sconb_shg, & 309 CALL test_shg_ra2m_integrals(oba, obb, rab, nrep, scona_shg, sconb_shg, & 317 DEALLOCATE (scona_shg, sconb_shg, rab) 347 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: scona_shg, sconb_shg local 396 oba, obb, scona_shg, sconb_shg, & 518 REAL(KIND=dp), DIMENSION(:, :, :), INTENT(IN) :: scona_shg, sconb_shg local 554 scona_shg, sconb_shg, calc_derivatives) 599 REAL(KIND=dp), DIMENSION(:, :, :), INTENT(IN) :: scona_shg, sconb_shg local [all …]
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H A D | kpoint_coulomb_2c.F | 388 … fba=basis_set_a, fbb=basis_set_b, scona_shg=contr_a, sconb_shg=contr_b, omega=cutoff, &
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/shg_int/ |
H A D | generic_shg_integrals.F | 96 …SUBROUTINE int_operators_r12_ab_shg(r12_operator, vab, dvab, rab, fba, fbb, scona_shg, sconb_shg, & argument 105 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: scona_shg, sconb_shg local 146 CALL int_operator_ab_shg_low(s_operator_ab, vab, dvab, rab, fba, fbb, scona_shg, sconb_shg, & 164 SUBROUTINE int_overlap_ab_shg(vab, dvab, rab, fba, fbb, scona_shg, sconb_shg, & argument 173 REAL(KIND=dp), DIMENSION(:, :, :), INTENT(IN) :: scona_shg, sconb_shg local 188 CALL int_overlap_ab_shg_low(vab, dvab, rab, fba, fbb, scona_shg, sconb_shg, & 433 REAL(KIND=dp), DIMENSION(:, :, :), INTENT(INOUT) :: scona_shg, sconb_shg local 506 scona_shg(1:npgfa(iset), 1:nshella(iset), iset), & 551 REAL(KIND=dp), DIMENSION(:, :, :), INTENT(IN) :: scona_shg, sconb_shg, Waux_mat local 629 scona_shg(1:npgfa(iset), 1:nshella(iset), iset), & [all …]
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H A D | s_contract_shg.F | 922 SUBROUTINE contract_sint_ab_clow(la, npgfa, nshella, scona_shg, lb, npgfb, nshellb, sconb_shg, & argument 927 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: scona_shg local 955 + scona_shg(ipgfa, ishella) & 1076 SUBROUTINE contract_s_overlap_abb(la, npgfa, nshella, scona_shg, lb, npgfb, nshellb, & argument 1082 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: scona_shg local 1112 scona_shg, npgfa, 0.0_dp, work_ppc, npgfb*npgfcb*nl_max*nds_max)
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/dports/science/cp2k-data/cp2k-7.1.0/src/shg_int/ |
H A D | generic_shg_integrals.F | 96 …SUBROUTINE int_operators_r12_ab_shg(r12_operator, vab, dvab, rab, fba, fbb, scona_shg, sconb_shg, & argument 105 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: scona_shg, sconb_shg local 146 CALL int_operator_ab_shg_low(s_operator_ab, vab, dvab, rab, fba, fbb, scona_shg, sconb_shg, & 164 SUBROUTINE int_overlap_ab_shg(vab, dvab, rab, fba, fbb, scona_shg, sconb_shg, & argument 173 REAL(KIND=dp), DIMENSION(:, :, :), INTENT(IN) :: scona_shg, sconb_shg local 188 CALL int_overlap_ab_shg_low(vab, dvab, rab, fba, fbb, scona_shg, sconb_shg, & 433 REAL(KIND=dp), DIMENSION(:, :, :), INTENT(INOUT) :: scona_shg, sconb_shg local 506 scona_shg(1:npgfa(iset), 1:nshella(iset), iset), & 551 REAL(KIND=dp), DIMENSION(:, :, :), INTENT(IN) :: scona_shg, sconb_shg, Waux_mat local 629 scona_shg(1:npgfa(iset), 1:nshella(iset), iset), & [all …]
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H A D | s_contract_shg.F | 922 SUBROUTINE contract_sint_ab_clow(la, npgfa, nshella, scona_shg, lb, npgfb, nshellb, sconb_shg, & argument 927 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: scona_shg local 955 + scona_shg(ipgfa, ishella) & 1076 SUBROUTINE contract_s_overlap_abb(la, npgfa, nshella, scona_shg, lb, npgfb, nshellb, & argument 1082 REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: scona_shg local 1112 scona_shg, npgfa, 0.0_dp, work_ppc, npgfb*npgfcb*nl_max*nds_max)
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