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Searched refs:psi0_order (Results 1 – 14 of 14) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_linres_current_utils.F220 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)
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H A Dqs_linres_issc_utils.F113 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 Dqs_linres_polar_utils.F385 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 Dqs_linres_op.F132 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 Dqs_linres_current.F194 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)
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H A Dqs_linres_types.F119 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 Dqs_linres_methods.F276 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 Dqs_linres_current_utils.F220 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)
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H A Dqs_linres_issc_utils.F113 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 Dqs_linres_polar_utils.F385 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 Dqs_linres_op.F132 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 Dqs_linres_current.F200 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 Dqs_linres_types.F119 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 Dqs_linres_methods.F287 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)