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/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dkpoint_io.F116 NULLIFY (cell_to_index)
118 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
155 FUNCTION get_cell(ic, cell_to_index) RESULT(cell)
163 ALLCELL: DO i3 = LBOUND(cell_to_index, 3), UBOUND(cell_to_index, 3)
164 DO i2 = LBOUND(cell_to_index, 2), UBOUND(cell_to_index, 2)
165 DO i1 = LBOUND(cell_to_index, 1), UBOUND(cell_to_index, 1)
397 NULLIFY (cell_to_index)
399 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
480 IF (CELL(1) >= LBOUND(cell_to_index, 1) .AND. CELL(1) <= UBOUND(cell_to_index, 1) .AND. &
481 CELL(2) >= LBOUND(cell_to_index, 2) .AND. CELL(2) <= UBOUND(cell_to_index, 2) .AND. &
[all …]
H A Dkpoint_types.F161 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index => Null() component
218 ALLOCATE (kpoint%cell_to_index(0:0, 0:0, 0:0))
219 kpoint%cell_to_index(:, :, :) = 1
260 IF (ASSOCIATED(kpoint%cell_to_index)) DEALLOCATE (kpoint%cell_to_index)
320 kp_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, sab_nl) argument
345 INTEGER, DIMENSION(:, :, :), OPTIONAL, POINTER :: cell_to_index local
384 IF (PRESENT(cell_to_index)) cell_to_index => kpoint%cell_to_index
451 INTEGER, DIMENSION(:, :, :), OPTIONAL, POINTER :: cell_to_index local
491 IF (PRESENT(cell_to_index)) THEN
492 IF (ASSOCIATED(kpoint%cell_to_index)) DEALLOCATE (kpoint%cell_to_index)
[all …]
H A Dnegf_matrix_utils.F744 SUBROUTINE invert_cell_to_index(cell_to_index, nimages, index_to_cell) argument
745 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
758 lbounds = LBOUND(cell_to_index)
759 ubounds = UBOUND(cell_to_index)
764 image = cell_to_index(i1, i2, i3)
787 PURE FUNCTION get_index_by_cell(cell, cell_to_index) RESULT(image)
789 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
795 IF (LBOUND(cell_to_index, 1) <= cell(1) .AND. UBOUND(cell_to_index, 1) >= cell(1) .AND. &
796 LBOUND(cell_to_index, 2) <= cell(2) .AND. UBOUND(cell_to_index, 2) >= cell(2) .AND. &
797 LBOUND(cell_to_index, 3) <= cell(3) .AND. UBOUND(cell_to_index, 3) >= cell(3)) THEN
[all …]
H A Dqs_core_hamiltonian.F163 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
370 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
371 ic = cell_to_index(0, 0, 0)
452 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
472 NULLIFY (cell_to_index)
475 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
505 … qs_kind_set, atomic_kind_set, particle_set, sab_orb, sac_ae, nimages, cell_to_index)
521 nimages, cell_to_index, "ORB")
526 nimages, cell_to_index, "ORB")
537 nimages, cell_to_index, "ORB")
H A Dqs_dftb3_methods.F91 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
159 NULLIFY (cell_to_index)
163 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
255 ic = cell_to_index(cellind(1), cellind(2), cellind(3))
316 NULLIFY (cell_to_index)
320 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
353 ic = cell_to_index(cellind(1), cellind(2), cellind(3))
H A Dkpoint_methods.F616 IF (ASSOCIATED(kpoint%cell_to_index)) THEN
617 DEALLOCATE (kpoint%cell_to_index)
620 cti => kpoint%cell_to_index
691 xkp, cell_to_index, sab_nl, is_complex, rs_sign) argument
698 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
750 ic = cell_to_index(cell(1), cell(2), cell(3))
1016 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
1048 sab_nl=sab_nl, cell_to_index=cell_to_index)
1133 cell_to_index, xkp(1:3, ik), wkp(ik))
1197 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
[all …]
H A Dlri_forces.F91 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
113 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
116 CALL calculate_v_dadr_sr(lri_env, lri_density, pmatrix, cell_to_index, atomic_kind_set, &
119 … CALL calculate_v_dadr_ff(lri_env, lri_density, pmatrix, cell_to_index, atomic_kind_set, &
158 SUBROUTINE calculate_v_dadr_sr(lri_env, lri_density, pmatrix, cell_to_index, atomic_kind_set, & argument
164 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
264 ic = cell_to_index(cell(1), cell(2), cell(3))
427 SUBROUTINE calculate_v_dadr_ff(lri_env, lri_density, pmatrix, cell_to_index, atomic_kind_set, & argument
433 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
530 ic = cell_to_index(cell(1), cell(2), cell(3))
H A Dqs_kinetic.F118 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
149 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
150 use_cell_mapping = (SIZE(cell_to_index) > 1)
259 ic = cell_to_index(cell(1), cell(2), cell(3))
H A Defield_tb_methods.F287 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
357 NULLIFY (cell_to_index)
361 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
447 ic = cell_to_index(cellind(1), cellind(2), cellind(3))
540 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
658 NULLIFY (cell_to_index)
662 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
745 ic = cell_to_index(cellind(1), cellind(2), cellind(3))
H A Dqs_wannier90.F173 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
470 CALL get_kpoint_info(kpoint=kpoint, cell_to_index=cell_to_index)
516 … xkp=kpoint%xkp(1:3, ik2), cell_to_index=cell_to_index, sab_nl=sab_nl, &
519 … xkp=kpoint%xkp(1:3, ik2), cell_to_index=cell_to_index, sab_nl=sab_nl, &
H A Dqs_tensors.F589 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
651 CALL get_kpoint_info(kpoints, cell_to_index=cell_to_index)
668 jcell = cell_to_index(cell_j(1), cell_j(2), cell_j(3))
671 kcell = cell_to_index(cell_k(1), cell_k(2), cell_k(3))
824 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
907 CALL get_kpoint_info(kpoints, cell_to_index=cell_to_index)
975 jcell = cell_to_index(cell_j(1), cell_j(2), cell_j(3))
978 kcell = cell_to_index(cell_k(1), cell_k(2), cell_k(3))
1312 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
1349 CALL get_kpoint_info(kpoints, cell_to_index=cell_to_index)
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dkpoint_io.F116 NULLIFY (cell_to_index)
118 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
155 FUNCTION get_cell(ic, cell_to_index) RESULT(cell)
163 ALLCELL: DO i3 = LBOUND(cell_to_index, 3), UBOUND(cell_to_index, 3)
164 DO i2 = LBOUND(cell_to_index, 2), UBOUND(cell_to_index, 2)
165 DO i1 = LBOUND(cell_to_index, 1), UBOUND(cell_to_index, 1)
397 NULLIFY (cell_to_index)
399 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
480 IF (CELL(1) >= LBOUND(cell_to_index, 1) .AND. CELL(1) <= UBOUND(cell_to_index, 1) .AND. &
481 CELL(2) >= LBOUND(cell_to_index, 2) .AND. CELL(2) <= UBOUND(cell_to_index, 2) .AND. &
[all …]
H A Dkpoint_types.F161 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index => Null() component
218 ALLOCATE (kpoint%cell_to_index(0:0, 0:0, 0:0))
219 kpoint%cell_to_index(:, :, :) = 1
260 IF (ASSOCIATED(kpoint%cell_to_index)) DEALLOCATE (kpoint%cell_to_index)
320 kp_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, sab_nl) argument
345 INTEGER, DIMENSION(:, :, :), OPTIONAL, POINTER :: cell_to_index local
384 IF (PRESENT(cell_to_index)) cell_to_index => kpoint%cell_to_index
451 INTEGER, DIMENSION(:, :, :), OPTIONAL, POINTER :: cell_to_index local
491 IF (PRESENT(cell_to_index)) THEN
492 IF (ASSOCIATED(kpoint%cell_to_index)) DEALLOCATE (kpoint%cell_to_index)
[all …]
H A Dnegf_matrix_utils.F744 SUBROUTINE invert_cell_to_index(cell_to_index, nimages, index_to_cell) argument
745 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
758 lbounds = LBOUND(cell_to_index)
759 ubounds = UBOUND(cell_to_index)
764 image = cell_to_index(i1, i2, i3)
787 PURE FUNCTION get_index_by_cell(cell, cell_to_index) RESULT(image)
789 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
795 IF (LBOUND(cell_to_index, 1) <= cell(1) .AND. UBOUND(cell_to_index, 1) >= cell(1) .AND. &
796 LBOUND(cell_to_index, 2) <= cell(2) .AND. UBOUND(cell_to_index, 2) >= cell(2) .AND. &
797 LBOUND(cell_to_index, 3) <= cell(3) .AND. UBOUND(cell_to_index, 3) >= cell(3)) THEN
[all …]
H A Dqs_scf_csr_write.F185 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
219 cell_to_index=cell_to_index)
258 … xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
268 … xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
H A Dqs_core_hamiltonian.F163 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
368 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
369 ic = cell_to_index(0, 0, 0)
450 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
470 NULLIFY (cell_to_index)
473 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
503 … qs_kind_set, atomic_kind_set, particle_set, sab_orb, sac_ae, nimages, cell_to_index)
519 nimages, cell_to_index, "ORB")
524 nimages, cell_to_index, "ORB")
535 nimages, cell_to_index, "ORB")
H A Dqs_dftb3_methods.F91 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
159 NULLIFY (cell_to_index)
163 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
255 ic = cell_to_index(cellind(1), cellind(2), cellind(3))
316 NULLIFY (cell_to_index)
320 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
353 ic = cell_to_index(cellind(1), cellind(2), cellind(3))
H A Dkpoint_methods.F616 IF (ASSOCIATED(kpoint%cell_to_index)) THEN
617 DEALLOCATE (kpoint%cell_to_index)
620 cti => kpoint%cell_to_index
691 xkp, cell_to_index, sab_nl, is_complex, rs_sign) argument
698 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
750 ic = cell_to_index(cell(1), cell(2), cell(3))
1016 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
1048 sab_nl=sab_nl, cell_to_index=cell_to_index)
1133 cell_to_index, xkp(1:3, ik), wkp(ik))
1197 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
[all …]
H A Dlri_forces.F91 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
113 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
116 CALL calculate_v_dadr_sr(lri_env, lri_density, pmatrix, cell_to_index, atomic_kind_set, &
119 … CALL calculate_v_dadr_ff(lri_env, lri_density, pmatrix, cell_to_index, atomic_kind_set, &
158 SUBROUTINE calculate_v_dadr_sr(lri_env, lri_density, pmatrix, cell_to_index, atomic_kind_set, & argument
164 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
264 ic = cell_to_index(cell(1), cell(2), cell(3))
427 SUBROUTINE calculate_v_dadr_ff(lri_env, lri_density, pmatrix, cell_to_index, atomic_kind_set, & argument
433 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
530 ic = cell_to_index(cell(1), cell(2), cell(3))
H A Dqs_tensors.F682 CALL get_kpoint_info(kpoints, cell_to_index=cell_to_index)
692 kp_index_lbounds = LBOUND(cell_to_index)
693 kp_index_ubounds = UBOUND(cell_to_index)
707 jcell = cell_to_index(cell_j(1), cell_j(2), cell_j(3))
713 kcell = cell_to_index(cell_k(1), cell_k(2), cell_k(3))
958 CALL get_kpoint_info(kpoints, cell_to_index=cell_to_index)
1091 kp_index_lbounds = LBOUND(cell_to_index)
1092 kp_index_ubounds = UBOUND(cell_to_index)
1119 jcell = cell_to_index(cell_j(1), cell_j(2), cell_j(3))
1461 CALL get_kpoint_info(kpoints, cell_to_index=cell_to_index)
[all …]
H A Drpa_im_time.F1076 CALL init_cell_index_rpa(cell_grid_dm, kpoints%cell_to_index, kpoints%index_to_cell, cell)
1138 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
1148 NULLIFY (cell_to_index, xkp, wkp)
1163 cell_to_index=cell_to_index)
1222 SUBROUTINE init_cell_index_rpa(cell_grid, cell_to_index, index_to_cell, cell) argument
1224 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
1254 IF (ASSOCIATED(cell_to_index)) DEALLOCATE (cell_to_index)
1263 ALLOCATE (cell_to_index(-itm(1):itm(1), -itm(2):itm(2), -itm(3):itm(3)))
1264 cell_to_index(:, :, :) = 0
1306 cell_to_index(xcell, ycell, zcell) = i_cell
[all …]
H A Defield_tb_methods.F287 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
357 NULLIFY (cell_to_index)
361 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
448 ic = cell_to_index(cellind(1), cellind(2), cellind(3))
541 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
659 NULLIFY (cell_to_index)
663 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
746 ic = cell_to_index(cellind(1), cellind(2), cellind(3))
H A Dqs_kinetic.F161 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
199 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
200 use_cell_mapping = (SIZE(cell_to_index) > 1)
321 ic = cell_to_index(cell(1), cell(2), cell(3))
H A Dqs_wannier90.F173 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
470 CALL get_kpoint_info(kpoint=kpoint, cell_to_index=cell_to_index)
516 … xkp=kpoint%xkp(1:3, ik2), cell_to_index=cell_to_index, sab_nl=sab_nl, &
519 … xkp=kpoint%xkp(1:3, ik2), cell_to_index=cell_to_index, sab_nl=sab_nl, &
H A Dmao_methods.F730 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index local
777 NULLIFY (cell_to_index)
778 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
784 xkp=xkp, cell_to_index=cell_to_index, sab_nl=sab_orb)
787 xkp=xkp, cell_to_index=cell_to_index, sab_nl=sab_orb)

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