| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_collocate_density.F | 277 IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
453 IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
921 IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
1028 IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
1029 IF (MODULO(iatom, rs_rho%desc%group_size) == rs_rho%desc%my_pos) THEN
1129 IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
1130 IF (MODULO(iatom, rs_rho%desc%group_size) == rs_rho%desc%my_pos) THEN
1236 IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
1237 IF (MODULO(iatom, rs_rho%desc%group_size) == rs_rho%desc%my_pos) THEN
1338 IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
[all …]
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| H A D | hirshfeld_methods.F | 435 TYPE(realspace_grid_type), POINTER :: rs_rho local
441 CALL pw_env_get(pw_env, auxbas_rs_desc=auxbas_rs_desc, auxbas_rs_grid=rs_rho, &
445 CALL rs_grid_retain(rs_rho)
446 CALL rs_grid_zero(rs_rho)
467 IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
469 IF (MODULO(iatom, rs_rho%desc%group_size) == rs_rho%desc%my_pos) THEN
491 (/0.0_dp, 0.0_dp, 0.0_dp/), 1.0_dp, pab, 0, 0, rs_rho, &
512 CALL rs_pw_transfer(rs_rho, fnorm%pw, rs2pw)
513 CALL rs_grid_release(rs_rho)
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| H A D | qs_linres_current.F | 635 TYPE(realspace_grid_p_type), DIMENSION(:), POINTER :: rs_current, rs_rho local
640 NULLIFY (qs_kind, cell, dft_control, orb_basis_set, rs_rho, &
695 CALL pw_env_get(pw_env, rs_descs=rs_descs, rs_grids=rs_rho)
885 CALL rs_grid_release(rs_rho(igrid_level)%rs_grid)
886 NULLIFY (rs_rho(igrid_level)%rs_grid)
889 IF (.NOT. my_retain_rsgrid) CALL rs_grid_retain(rs_rho(igrid_level)%rs_grid)
891 CALL rs_grid_zero(rs_rho(igrid_level)%rs_grid)
906 my_rho => rs_rho(igrid_level)%rs_grid%r
1239 IF (ASSOCIATED(rs_rho) .AND. .NOT. my_retain_rsgrid) THEN
1240 DO i = 1, SIZE(rs_rho)
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_collocate_density.F | 300 IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
484 IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
962 IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
1064 IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
1065 IF (MODULO(iatom, rs_rho%desc%group_size) == rs_rho%desc%my_pos) THEN
1159 IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
1160 IF (MODULO(iatom, rs_rho%desc%group_size) == rs_rho%desc%my_pos) THEN
1259 IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
1260 IF (MODULO(iatom, rs_rho%desc%group_size) == rs_rho%desc%my_pos) THEN
1356 IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
[all …]
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| H A D | hirshfeld_methods.F | 434 TYPE(realspace_grid_type), POINTER :: rs_rho local
440 CALL pw_env_get(pw_env, auxbas_rs_desc=auxbas_rs_desc, auxbas_rs_grid=rs_rho, &
444 CALL rs_grid_retain(rs_rho)
445 CALL rs_grid_zero(rs_rho)
466 IF (rs_rho%desc%parallel .AND. .NOT. rs_rho%desc%distributed) THEN
468 IF (MODULO(iatom, rs_rho%desc%group_size) == rs_rho%desc%my_pos) THEN
485 … (/0.0_dp, 0.0_dp, 0.0_dp/), 0.0_dp, 1.0_dp, pab, 0, 0, rs_rho, &
507 CALL rs_pw_transfer(rs_rho, fnorm%pw, rs2pw)
508 CALL rs_grid_release(rs_rho)
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| H A D | qs_linres_current.F | 629 TYPE(realspace_grid_p_type), DIMENSION(:), POINTER :: rs_current, rs_rho local
633 NULLIFY (qs_kind, cell, dft_control, orb_basis_set, rs_rho, &
688 CALL pw_env_get(pw_env, rs_descs=rs_descs, rs_grids=rs_rho)
898 CALL rs_grid_release(rs_rho(igrid_level)%rs_grid)
899 NULLIFY (rs_rho(igrid_level)%rs_grid)
902 IF (.NOT. my_retain_rsgrid) CALL rs_grid_retain(rs_rho(igrid_level)%rs_grid)
904 CALL rs_grid_zero(rs_rho(igrid_level)%rs_grid)
919 my_rho => rs_rho(igrid_level)%rs_grid%r
1229 IF (ASSOCIATED(rs_rho) .AND. .NOT. my_retain_rsgrid) THEN
1230 DO i = 1, SIZE(rs_rho)
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/pw_env/ |
| H A D | rs_pw_interface.F | 68 SUBROUTINE density_rs2pw(pw_env, rs_rho, rho, rho_gspace) argument
71 TYPE(realspace_grid_p_type), DIMENSION(:), POINTER :: rs_rho local
101 CALL rs_pw_transfer(rs_rho(1)%rs_grid, rho%pw, rs2pw)
102 CALL rs_grid_release(rs_rho(1)%rs_grid)
109 CALL rs_pw_transfer(rs_rho(igrid_level)%rs_grid, &
111 CALL rs_grid_release(rs_rho(igrid_level)%rs_grid)
157 SUBROUTINE density_rs2pw_basic(pw_env, rs_rho, rho, rho_gspace) argument
160 TYPE(realspace_grid_p_type), DIMENSION(:), POINTER :: rs_rho local
191 CALL rs_pw_transfer(rs_rho(1)%rs_grid, rho%pw, rs2pw)
195 CALL rs_pw_transfer(rs_rho(igrid_level)%rs_grid, &
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/pw_env/ |
| H A D | rs_pw_interface.F | 68 SUBROUTINE density_rs2pw(pw_env, rs_rho, rho, rho_gspace) argument
71 TYPE(realspace_grid_p_type), DIMENSION(:), POINTER :: rs_rho local
101 CALL rs_pw_transfer(rs_rho(1)%rs_grid, rho%pw, rs2pw)
102 CALL rs_grid_release(rs_rho(1)%rs_grid)
109 CALL rs_pw_transfer(rs_rho(igrid_level)%rs_grid, &
111 CALL rs_grid_release(rs_rho(igrid_level)%rs_grid)
157 SUBROUTINE density_rs2pw_basic(pw_env, rs_rho, rho, rho_gspace) argument
160 TYPE(realspace_grid_p_type), DIMENSION(:), POINTER :: rs_rho local
191 CALL rs_pw_transfer(rs_rho(1)%rs_grid, rho%pw, rs2pw)
195 CALL rs_pw_transfer(rs_rho(igrid_level)%rs_grid, &
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