| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_tddfpt2_densities.F | 128 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao_aux_fit, rho_ao_orb local
137 CALL qs_rho_get(rho_orb_struct, rho_ao=rho_ao_orb)
141 nspins = SIZE(rho_ao_orb)
146 CALL copy_dbcsr_to_fm(rho_ao_orb(ispin)%matrix, wfm_rho_orb)
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| H A D | hfx_admm_utils.F | 348 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_ks_orb, rho_ao_orb local
366 matrix_ks_orb, rho_ao_orb, matrix_h, matrix_ks_aux_fit, &
443 CALL qs_rho_get(rho_struct=rho_orb, rho_ao_kp=rho_ao_orb)
453 mo_array, rho_ao_orb, &
467 … CALL integrate_four_center(qs_env, x_data, matrix_ks_orb, eh1, rho_ao_orb, hfx_sections, &
477 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.FALSE.)
484 CALL derivatives_four_center(qs_env, rho_ao_orb, rho_ao_resp, hfx_sections, &
488 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.TRUE.)
518 rho_ao_orb(1:ns, 1:1) => rho_ao_1d(1:ns)
524 mo_array, rho_ao_orb, &
[all …]
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| H A D | admm_methods.F | 1788 SUBROUTINE scale_dm(qs_env, rho_ao_orb, scale_back) argument
1790 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_orb local
1813 CALL dbcsr_scale(rho_ao_orb(ispin, img)%matrix, 1.0_dp/admm_env%gsi(ispin))
1815 CALL dbcsr_scale(rho_ao_orb(ispin, img)%matrix, admm_env%gsi(ispin))
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | hfx_admm_utils.F | 230 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_ks_orb, rho_ao_orb local
247 matrix_ks_im, matrix_ks_orb, rho_ao_orb, &
319 CALL qs_rho_get(rho_struct=rho_orb, rho_ao_kp=rho_ao_orb)
323 … CALL integrate_four_center(qs_env, x_data, matrix_ks_orb, eh1, rho_ao_orb, hfx_sections, &
332 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.FALSE.)
334 CALL derivatives_four_center(qs_env, rho_ao_orb, hfx_sections, &
338 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.TRUE.)
368 rho_ao_orb(1:ns, 1:1) => rho_ao_1d(1:ns)
372 … CALL integrate_four_center(qs_env, x_data, matrix_ks_orb, eh1, rho_ao_orb, hfx_sections, &
379 CALL derivatives_four_center(qs_env, rho_ao_orb, hfx_sections, &
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| H A D | admm_methods.F | 1495 SUBROUTINE scale_dm(qs_env, rho_ao_orb, scale_back) argument
1497 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_orb local
1520 CALL dbcsr_scale(rho_ao_orb(ispin, img)%matrix, 1.0_dp/admm_env%gsi(ispin))
1522 CALL dbcsr_scale(rho_ao_orb(ispin, img)%matrix, admm_env%gsi(ispin))
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| H A D | qs_tddfpt2_methods.F | 2054 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao_aux_fit, rho_ao_orb local
2063 CALL qs_rho_get(rho_orb_struct, rho_ao=rho_ao_orb)
2067 nspins = SIZE(rho_ao_orb)
2072 CALL copy_dbcsr_to_fm(rho_ao_orb(ispin)%matrix, wfm_rho_orb)
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