Home
last modified time | relevance | path

Searched refs:scona_shg (Results 1 – 8 of 8) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dshg_integrals_test.F221 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 …]
H A Dkpoint_coulomb_2c.F388 … fba=basis_set_a, fbb=basis_set_b, scona_shg=contr_a, sconb_shg=contr_b, omega=cutoff, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dshg_integrals_test.F221 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 …]
H A Dkpoint_coulomb_2c.F388 … fba=basis_set_a, fbb=basis_set_b, scona_shg=contr_a, sconb_shg=contr_b, omega=cutoff, &
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/shg_int/
H A Dgeneric_shg_integrals.F96 …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 …]
H A Ds_contract_shg.F922 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/shg_int/
H A Dgeneric_shg_integrals.F96 …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 …]
H A Ds_contract_shg.F922 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)