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/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_rho_methods.F156 rho_ao_kp=rho_ao_kp, &
173 IF (ASSOCIATED(rho_ao_kp)) &
177 CALL qs_rho_set(rho, rho_ao_kp=rho_ao_kp)
410 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
427 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
429 rho_ao => rho_ao_kp(ispin, :)
442 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
446 rho_ao => rho_ao_kp(ispin, :)
457 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
459 rho_ao => rho_ao_kp(ispin, :)
[all …]
H A Dqs_wf_history_methods.F260 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
261 CPASSERT(ASSOCIATED(rho_ao_kp))
575 CPASSERT(ASSOCIATED(t0_state%rho_ao_kp))
576 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
579 IF (img > SIZE(rho_ao_kp, 2)) THEN
625 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
715 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
716 DO ispin = 1, SIZE(rho_ao_kp, 1)
717 DO img = 1, SIZE(rho_ao_kp, 2)
722 … CALL dbcsr_add(rho_ao_kp(ispin, img)%matrix, t1_state%rho_ao_kp(ispin, img)%matrix, &
[all …]
H A Dqs_scf_loop_utils.F428 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local
430 NULLIFY (rho_ao_kp)
432 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
442 CALL self_consistency_check(rho_ao_kp, scf_env%p_delta, para_env, scf_env%p_mix_new, &
558 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local
560 NULLIFY (rho_ao_kp)
563 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
568 rho_ao_kp, para_env, scf_env%iter_delta, &
573 CALL dbcsr_get_info(rho_ao_kp(ispin, ic)%matrix, name=name) ! keep the name
574 … CALL dbcsr_copy(rho_ao_kp(ispin, ic)%matrix, scf_env%p_mix_new(ispin, ic)%matrix, name=name)
[all …]
H A Dqs_rho_types.F257 SUBROUTINE qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_r, drho_r, & argument
265 POINTER :: rho_ao_kp local
281 IF (PRESENT(rho_ao_kp)) rho_ao_kp => get_2d_pointer(rho_struct%rho_ao)
329 SUBROUTINE qs_rho_set(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_r, drho_r, & argument
337 POINTER :: rho_ao_kp local
353 IF (PRESENT(rho_ao_kp)) CALL set_2d_pointer(rho_struct%rho_ao, rho_ao_kp)
H A Dqs_gspace_mixing.F104 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_g=rho_g, rho_r=rho_r, tot_rho_r=tot_rho_r)
240 NULLIFY (cc_new, dft_control, rho_ao_kp, rho_atom, rho_g)
243 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_g=rho_g)
265 DO ic = 1, SIZE(rho_ao_kp, 2)
266 CALL cp_sm_mix(m1=rho_ao_kp(ispin, ic)%matrix, &
342 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_g=rho_g)
413 DO ic = 1, SIZE(rho_ao_kp, 2)
489 DO ic = 1, SIZE(rho_ao_kp, 2)
600 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_g=rho_g)
644 DO ic = 1, SIZE(rho_ao_kp, 2)
[all …]
H A Dqs_wf_history_types.F62 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp component
148 IF (ASSOCIATED(snapshot%rho_ao_kp)) THEN
149 CALL dbcsr_deallocate_matrix_set(snapshot%rho_ao_kp)
H A Dqs_scf.F332 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local
350 scf_section, para_env, results, kpoints, pw_env, rho_ao_kp)
377 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
506 DO ic = 1, SIZE(rho_ao_kp, 2)
1168 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local
1220 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1221 p_rmpv => rho_ao_kp(:, 1)
1365 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local
1376 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1426 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
[all …]
H A Dqs_basis_gradient.F285 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, rho_ao_kp local
315 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
321 CALL calculate_density_matrix(mos(ispin)%mo_set, rho_ao_kp(ispin, 1)%matrix)
H A Dxas_tp_scf.F155 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local
165 NULLIFY (xas_control, matrix_s, matrix_ks, para_env, rho_ao_kp)
203 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
278 … scf_env%mixing_store, rho_ao_kp, para_env, scf_env%iter_delta, scf_env%iter_count, &
283 CALL self_consistency_check(rho_ao_kp, scf_env%p_delta, para_env, scf_env%p_mix_new, &
344 CALL dbcsr_copy(rho_ao_kp(ispin, 1)%matrix, scf_env%p_mix_new(ispin, 1)%matrix)
H A Dqs_local_properties.F96 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s, matrix_w, rho_ao_kp local
222 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
223 CALL calculate_ptrace(matrix_ks, rho_ao_kp, eband, nspins)
H A Dqs_scf_post_tb.F213 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
1063 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local
1087 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, &
1090 rho_ao => rho_ao_kp(ispin, :)
1210 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local
1254 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, &
1257 rho_ao => rho_ao_kp(ispin, :)
1407 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local
1424 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, &
1427 rho_ao => rho_ao_kp(ispin, :)
H A Dnegf_env_types.F405 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp, rho_ao_kp local
423 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
522 matrix_kp=rho_ao_kp(ispin, :), &
563 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp, rho_ao_kp local
579 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
677 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=rho_ao_kp(ispin, 1)%matrix, &
683 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=rho_ao_kp(ispin, 1)%matrix, &
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_rho_methods.F159 rho_ao_kp=rho_ao_kp, &
176 IF (ASSOCIATED(rho_ao_kp)) &
180 CALL qs_rho_set(rho, rho_ao_kp=rho_ao_kp)
418 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
435 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
437 rho_ao => rho_ao_kp(ispin, :)
450 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
454 rho_ao => rho_ao_kp(ispin, :)
465 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
467 rho_ao => rho_ao_kp(ispin, :)
[all …]
H A Dqs_wf_history_methods.F260 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
261 CPASSERT(ASSOCIATED(rho_ao_kp))
575 CPASSERT(ASSOCIATED(t0_state%rho_ao_kp))
576 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
579 IF (img > SIZE(rho_ao_kp, 2)) THEN
625 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
715 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
716 DO ispin = 1, SIZE(rho_ao_kp, 1)
717 DO img = 1, SIZE(rho_ao_kp, 2)
722 … CALL dbcsr_add(rho_ao_kp(ispin, img)%matrix, t1_state%rho_ao_kp(ispin, img)%matrix, &
[all …]
H A Dqs_scf_loop_utils.F462 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local
464 NULLIFY (rho_ao_kp)
466 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
476 CALL self_consistency_check(rho_ao_kp, scf_env%p_delta, para_env, scf_env%p_mix_new, &
592 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local
594 NULLIFY (rho_ao_kp)
597 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
602 rho_ao_kp, para_env, scf_env%iter_delta, &
607 CALL dbcsr_get_info(rho_ao_kp(ispin, ic)%matrix, name=name) ! keep the name
608 … CALL dbcsr_copy(rho_ao_kp(ispin, ic)%matrix, scf_env%p_mix_new(ispin, ic)%matrix, name=name)
[all …]
H A Dqs_rho_types.F257 SUBROUTINE qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_r, drho_r, & argument
265 POINTER :: rho_ao_kp local
281 IF (PRESENT(rho_ao_kp)) rho_ao_kp => get_2d_pointer(rho_struct%rho_ao)
329 SUBROUTINE qs_rho_set(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_r, drho_r, & argument
337 POINTER :: rho_ao_kp local
353 IF (PRESENT(rho_ao_kp)) CALL set_2d_pointer(rho_struct%rho_ao, rho_ao_kp)
H A Dqs_gspace_mixing.F104 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_g=rho_g, rho_r=rho_r, tot_rho_r=tot_rho_r)
240 NULLIFY (cc_new, dft_control, rho_ao_kp, rho_atom, rho_g)
243 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_g=rho_g)
265 DO ic = 1, SIZE(rho_ao_kp, 2)
266 CALL cp_sm_mix(m1=rho_ao_kp(ispin, ic)%matrix, &
342 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_g=rho_g)
413 DO ic = 1, SIZE(rho_ao_kp, 2)
489 DO ic = 1, SIZE(rho_ao_kp, 2)
600 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_g=rho_g)
644 DO ic = 1, SIZE(rho_ao_kp, 2)
[all …]
H A Dqs_wf_history_types.F62 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp component
148 IF (ASSOCIATED(snapshot%rho_ao_kp)) THEN
149 CALL dbcsr_deallocate_matrix_set(snapshot%rho_ao_kp)
H A Dqs_scf.F334 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local
379 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
528 DO ic = 1, SIZE(rho_ao_kp, 2)
1202 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local
1211 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, mos_stashed, &
1254 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1255 p_rmpv => rho_ao_kp(:, 1)
1399 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local
1410 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1460 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
[all …]
H A Dqs_basis_gradient.F285 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, rho_ao_kp local
315 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
321 CALL calculate_density_matrix(mos(ispin)%mo_set, rho_ao_kp(ispin, 1)%matrix)
H A Dxas_tp_scf.F155 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local
165 NULLIFY (xas_control, matrix_s, matrix_ks, para_env, rho_ao_kp)
203 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
278 … scf_env%mixing_store, rho_ao_kp, para_env, scf_env%iter_delta, scf_env%iter_count, &
283 CALL self_consistency_check(rho_ao_kp, scf_env%p_delta, para_env, scf_env%p_mix_new, &
344 CALL dbcsr_copy(rho_ao_kp(ispin, 1)%matrix, scf_env%p_mix_new(ispin, 1)%matrix)
H A Dqs_local_properties.F96 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s, matrix_w, rho_ao_kp local
227 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
228 CALL calculate_ptrace(matrix_ks, rho_ao_kp, eband, nspins)
H A Dqs_scf_post_tb.F220 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
1086 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local
1110 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, &
1113 rho_ao => rho_ao_kp(ispin, :)
1233 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local
1277 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, &
1280 rho_ao => rho_ao_kp(ispin, :)
1430 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local
1447 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, &
1450 rho_ao => rho_ao_kp(ispin, :)
H A Dnegf_env_types.F405 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp, rho_ao_kp local
423 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
522 matrix_kp=rho_ao_kp(ispin, :), &
563 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp, rho_ao_kp local
579 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
677 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=rho_ao_kp(ispin, 1)%matrix, &
683 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=rho_ao_kp(ispin, 1)%matrix, &
H A Dqs_mixing_utils.F526 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local
531 NULLIFY (g2, g_vec, rho_ao_kp, rho_g)
532 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_g=rho_g)
536 nimg = SIZE(rho_ao_kp, 2)
611 … CALL dbcsr_copy(mixing_store%rho_ao_in(ispin, ib)%matrix, rho_ao_kp(ispin, ib)%matrix)

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