| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | lri_integrals.F | 438 lrii%dabdaint = 0.0_dp
454 CALL int_overlap_aba_os(lrii%abaint, lrii%dabdaint, rab, obasa, obasb, fbasa, &
522 lrii%dabdaint = 0.0_dp
550 CALL int_overlap_aba_shg_low(lrii%abaint, lrii%dabdaint, rab, obasa, obasb, fbasa, &
557 CALL get_abb_same_kind(lrii%abbint, lrii%dabbint, lrii%abaint, lrii%dabdaint, &
|
| H A D | generic_os_integrals.F | 504 SUBROUTINE int_overlap_aba_os(abaint, dabdaint, rab, oba, obb, fba, & argument
509 DIMENSION(:, :, :, :), OPTIONAL :: dabdaint local
579 IF (PRESENT(dabdaint)) dabdaint = 0.0_dp
620 … CALL abc_contract(dabdaint(sgfa:m1, sgfb:m2, sgfc:m3, i), sdaba(1:ncoa, 1:ncob, 1:ncoc, i), &
|
| H A D | lri_environment_types.F | 113 REAL(KIND=dp), DIMENSION(:, :, :, :), ALLOCATABLE :: dabdaint component
1222 IF (ALLOCATED(lri_int%dabdaint)) THEN
1223 DEALLOCATE (lri_int%dabdaint)
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | lri_integrals.F | 438 lrii%dabdaint = 0.0_dp
454 CALL int_overlap_aba_os(lrii%abaint, lrii%dabdaint, rab, obasa, obasb, fbasa, &
522 lrii%dabdaint = 0.0_dp
550 CALL int_overlap_aba_shg_low(lrii%abaint, lrii%dabdaint, rab, obasa, obasb, fbasa, &
557 CALL get_abb_same_kind(lrii%abbint, lrii%dabbint, lrii%abaint, lrii%dabdaint, &
|
| H A D | generic_os_integrals.F | 504 SUBROUTINE int_overlap_aba_os(abaint, dabdaint, rab, oba, obb, fba, & argument
509 DIMENSION(:, :, :, :), OPTIONAL :: dabdaint local
579 IF (PRESENT(dabdaint)) dabdaint = 0.0_dp
620 … CALL abc_contract(dabdaint(sgfa:m1, sgfb:m2, sgfc:m3, i), sdaba(1:ncoa, 1:ncob, 1:ncoc, i), &
|
| H A D | lri_environment_types.F | 113 REAL(KIND=dp), DIMENSION(:, :, :, :), ALLOCATABLE :: dabdaint component
1207 IF (ALLOCATED(lri_int%dabdaint)) THEN
1208 DEALLOCATE (lri_int%dabdaint)
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/shg_int/ |
| H A D | generic_shg_integrals.F | 960 SUBROUTINE get_abb_same_kind(abbint, dabbint, abaint, dabdaint, rab, oba, fba, & argument
970 DIMENSION(:, :, :, :), INTENT(INOUT) :: dabdaint local
1059 -dabdaint(jsgfa, isgfa, ksgfa, i)
1070 dabdaint(jsgfa, isgfa, ksgfa, i)
1105 SUBROUTINE int_overlap_aba_shg_low(abaint, dabdaint, rab, oba, obb, fba, scon_obb, scona_mix, & argument
1112 DIMENSION(:, :, :, :), INTENT(INOUT) :: dabdaint local
1242 -rab, swork_cont, Waux_mat, dWaux_mat, dabdaint)
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/shg_int/ |
| H A D | generic_shg_integrals.F | 960 SUBROUTINE get_abb_same_kind(abbint, dabbint, abaint, dabdaint, rab, oba, fba, & argument
970 DIMENSION(:, :, :, :), INTENT(INOUT) :: dabdaint local
1059 -dabdaint(jsgfa, isgfa, ksgfa, i)
1070 dabdaint(jsgfa, isgfa, ksgfa, i)
1105 SUBROUTINE int_overlap_aba_shg_low(abaint, dabdaint, rab, oba, obb, fba, scon_obb, scona_mix, & argument
1112 DIMENSION(:, :, :, :), INTENT(INOUT) :: dabdaint local
1242 -rab, swork_cont, Waux_mat, dWaux_mat, dabdaint)
|