/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_linres_current_utils.F | 220 psi0_order=psi0_order) 226 mo_coeff => psi0_order(ispin)%matrix 396 mo_coeff => psi0_order(ispin)%matrix 441 mo_coeff => psi0_order(ispin)%matrix 1031 ALLOCATE (current_env%psi0_order(nspins)) 1040 CALL cp_fm_set_all(current_env%psi0_order(ispin)%matrix, 0.0_dp) 1261 mo_coeff => current_env%psi0_order(ispin)%matrix 1364 IF (ASSOCIATED(current_env%psi0_order)) THEN 1365 DO ispin = 1, SIZE(current_env%psi0_order, 1) 1366 CALL cp_fm_release(current_env%psi0_order(ispin)%matrix) [all …]
|
H A D | qs_linres_issc_utils.F | 113 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: fc_psi0, h1_psi0, psi0_order, psi1, & local 131 NULLIFY (tmp_fm_struct, psi1_fc, psi1_efg, psi1_pso, pso_psi0, fc_psi0, efg_psi0, psi0_order) 170 ALLOCATE (psi0_order(nspins)) 174 psi0_order(ispin)%matrix => mo_coeff 216 CALL linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, output_unit, should_stop) 274 CALL linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, output_unit, should_stop) 330 CALL linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, output_unit, should_stop) 388 CALL linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, output_unit, should_stop) 433 DEALLOCATE (psi1, h1_psi0, psi0_order)
|
H A D | qs_linres_polar_utils.F | 385 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: h1_psi0, psi0_order, psi1, psi1_ptr local 429 ALLOCATE (psi0_order(nspins)) 433 psi0_order(ispin)%matrix => mo_coeff 480 CALL linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, iounit, should_stop) 502 DEALLOCATE (psi1, h1_psi0, psi0_order)
|
H A D | qs_linres_op.F | 132 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: psi0_order local 153 rxp_psi0, vecbuf_c0, psi0_order, & 183 psi0_order=psi0_order, & 244 mo_coeff => psi0_order(ispin)%matrix 322 mo_coeff => psi0_order(ispin)%matrix 361 mo_coeff => psi0_order(ispin)%matrix 376 CALL cp_fm_get_submatrix(psi0_order(ispin)%matrix, vecbuf_c0, 1, istate, nao, 1, &
|
H A D | qs_linres_current.F | 194 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: p_psi1, psi0_order, psi1 local 236 psi0_order=psi0_order, & 327 mo_coeff => psi0_order(ispin)%matrix 2131 cell, psi0_order, particle_set, qs_kind_set) 2160 psi0_order=psi0_order) 2234 mo_coeff => psi0_order(1)%matrix 2275 mo_coeff => psi0_order(ispin)%matrix 2532 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: psi0_order local 2553 op_p_ao, psi1_p, psi1_rxp, buf, cell, psi0_order) 2581 psi0_order=psi0_order) [all …]
|
H A D | qs_linres_types.F | 119 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: psi0_order component 345 NULLIFY (current_env%psi0_order) 461 chi_pbc, psi0_order) argument 490 POINTER :: psi0_order local 524 IF (PRESENT(psi0_order)) psi0_order => current_env%psi0_order
|
H A D | qs_linres_methods.F | 276 SUBROUTINE linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, iounit, should_stop) argument 279 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: psi1, h1_psi0, psi0_order local 325 CALL cp_fm_get_info(psi0_order(ispin)%matrix, ncol_global=ncol) 363 mo_coeff => psi0_order(ispin)%matrix 413 CALL apply_op(qs_env, p_env, psi0_order, psi1, Ap, chc) 501 CALL apply_op(qs_env, p_env, psi0_order, p, Ap, chc) 524 CALL apply_op(qs_env, p_env, psi0_order, p, Ap, chc) 546 CALL apply_op(qs_env, p_env, psi0_order, psi1, Ap, chc)
|
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_linres_current_utils.F | 220 psi0_order=psi0_order) 226 mo_coeff => psi0_order(ispin)%matrix 396 mo_coeff => psi0_order(ispin)%matrix 441 mo_coeff => psi0_order(ispin)%matrix 1031 ALLOCATE (current_env%psi0_order(nspins)) 1040 CALL cp_fm_set_all(current_env%psi0_order(ispin)%matrix, 0.0_dp) 1261 mo_coeff => current_env%psi0_order(ispin)%matrix 1364 IF (ASSOCIATED(current_env%psi0_order)) THEN 1365 DO ispin = 1, SIZE(current_env%psi0_order, 1) 1366 CALL cp_fm_release(current_env%psi0_order(ispin)%matrix) [all …]
|
H A D | qs_linres_issc_utils.F | 113 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: fc_psi0, h1_psi0, psi0_order, psi1, & local 131 NULLIFY (tmp_fm_struct, psi1_fc, psi1_efg, psi1_pso, pso_psi0, fc_psi0, efg_psi0, psi0_order) 170 ALLOCATE (psi0_order(nspins)) 174 psi0_order(ispin)%matrix => mo_coeff 216 CALL linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, output_unit, should_stop) 274 CALL linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, output_unit, should_stop) 330 CALL linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, output_unit, should_stop) 388 CALL linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, output_unit, should_stop) 433 DEALLOCATE (psi1, h1_psi0, psi0_order)
|
H A D | qs_linres_polar_utils.F | 385 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: h1_psi0, psi0_order, psi1, psi1_ptr local 429 ALLOCATE (psi0_order(nspins)) 433 psi0_order(ispin)%matrix => mo_coeff 480 CALL linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, iounit, should_stop) 502 DEALLOCATE (psi1, h1_psi0, psi0_order)
|
H A D | qs_linres_op.F | 132 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: psi0_order local 153 rxp_psi0, vecbuf_c0, psi0_order, & 183 psi0_order=psi0_order, & 244 mo_coeff => psi0_order(ispin)%matrix 322 mo_coeff => psi0_order(ispin)%matrix 361 mo_coeff => psi0_order(ispin)%matrix 376 CALL cp_fm_get_submatrix(psi0_order(ispin)%matrix, vecbuf_c0, 1, istate, nao, 1, &
|
H A D | qs_linres_current.F | 200 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: p_psi1, psi0_order, psi1 local 242 psi0_order=psi0_order, & 333 mo_coeff => psi0_order(ispin)%matrix 2314 cell, psi0_order, particle_set, qs_kind_set) 2343 psi0_order=psi0_order) 2417 mo_coeff => psi0_order(1)%matrix 2458 mo_coeff => psi0_order(ispin)%matrix 2715 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: psi0_order local 2736 op_p_ao, psi1_p, psi1_rxp, buf, cell, psi0_order) 2764 psi0_order=psi0_order) [all …]
|
H A D | qs_linres_types.F | 119 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: psi0_order component 345 NULLIFY (current_env%psi0_order) 461 chi_pbc, psi0_order) argument 490 POINTER :: psi0_order local 524 IF (PRESENT(psi0_order)) psi0_order => current_env%psi0_order
|
H A D | qs_linres_methods.F | 287 SUBROUTINE linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, iounit, should_stop) argument 290 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: psi1, h1_psi0, psi0_order local 336 CALL cp_fm_get_info(psi0_order(ispin)%matrix, ncol_global=ncol) 374 mo_coeff => psi0_order(ispin)%matrix 424 CALL apply_op(qs_env, p_env, psi0_order, psi1, Ap, chc) 512 CALL apply_op(qs_env, p_env, psi0_order, p, Ap, chc) 535 CALL apply_op(qs_env, p_env, psi0_order, p, Ap, chc) 557 CALL apply_op(qs_env, p_env, psi0_order, psi1, Ap, chc)
|