/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | kpoint_io.F | 116 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 …]
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H A D | kpoint_types.F | 161 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 …]
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H A D | negf_matrix_utils.F | 744 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 …]
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H A D | qs_core_hamiltonian.F | 163 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")
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H A D | qs_dftb3_methods.F | 91 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))
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H A D | kpoint_methods.F | 616 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 …]
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H A D | lri_forces.F | 91 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))
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H A D | qs_kinetic.F | 118 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))
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H A D | efield_tb_methods.F | 287 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))
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H A D | qs_wannier90.F | 173 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, &
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H A D | qs_tensors.F | 589 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 …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | kpoint_io.F | 116 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 …]
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H A D | kpoint_types.F | 161 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 …]
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H A D | negf_matrix_utils.F | 744 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 …]
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H A D | qs_scf_csr_write.F | 185 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)
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H A D | qs_core_hamiltonian.F | 163 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")
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H A D | qs_dftb3_methods.F | 91 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))
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H A D | kpoint_methods.F | 616 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 …]
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H A D | lri_forces.F | 91 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))
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H A D | qs_tensors.F | 682 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 …]
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H A D | rpa_im_time.F | 1076 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 …]
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H A D | efield_tb_methods.F | 287 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))
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H A D | qs_kinetic.F | 161 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))
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H A D | qs_wannier90.F | 173 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, &
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H A D | mao_methods.F | 730 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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