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Searched refs:matrix_p_mp2 (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_ks_types.F162 matrix_p_mp2 => Null(), & component
352 matrix_s_RI_aux, matrix_w, matrix_w_mp2, matrix_p_mp2, & argument
377 matrix_s_RI_aux, matrix_w, matrix_w_mp2, matrix_p_mp2 local
460 IF (PRESENT(matrix_p_mp2)) matrix_p_mp2 => ks_env%matrix_p_mp2
608 … matrix_s_aux_fit_vs_orb, matrix_s_RI_aux, matrix_w, matrix_w_mp2, matrix_p_mp2, & argument
628 matrix_s_RI_aux, matrix_w, matrix_w_mp2, matrix_p_mp2 local
691 IF (PRESENT(matrix_p_mp2)) ks_env%matrix_p_mp2 => matrix_p_mp2
808 IF (ASSOCIATED(ks_env%matrix_p_mp2)) &
809 CALL dbcsr_deallocate_matrix_set(ks_env%matrix_p_mp2)
H A Dmp2_cphf.F200 matrix_p_mp2, matrix_ks, rho_core, sab_orb)
207 matrix_p_mp2=matrix_p_mp2, &
748 CALL dbcsr_allocate_matrix_set(matrix_p_mp2, dft_control%nspins)
750 ALLOCATE (matrix_p_mp2(ispin)%matrix)
751 CALL dbcsr_copy(matrix_p_mp2(ispin)%matrix, rho_ao(ispin)%matrix, &
753 CALL dbcsr_set(matrix_p_mp2(ispin)%matrix, 0.0_dp)
755 CALL copy_fm_to_dbcsr(P_mo, matrix_p_mp2(ispin)%matrix, keep_sparsity=.TRUE.)
759 CALL set_ks_env(ks_env, matrix_p_mp2=matrix_p_mp2)
774 CALL dbcsr_add(matrix_p_mp2(1)%matrix, matrix_p_mp2(2)%matrix, 1.0_dp, 1.0_dp)
776 CALL calculate_rho_elec(matrix_p=matrix_p_mp2(1)%matrix, &
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H A Dqs_force.F144 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_aux_fit, matrix_p_mp2, matrix_s, & local
315 NULLIFY (matrix_p_mp2, matrix_w_mp2, rho, ks_env, energy)
317 matrix_p_mp2=matrix_p_mp2, &
328 CALL dbcsr_add(rho_ao(ispin)%matrix, matrix_p_mp2(ispin)%matrix, 1.0_dp, -1.0_dp)
338 CALL dbcsr_add(rho_ao(ispin)%matrix, matrix_p_mp2(ispin)%matrix, 1.0_dp, 1.0_dp)
345 CALL dbcsr_add(rho_ao(ispin)%matrix, matrix_p_mp2(ispin)%matrix, 1.0_dp, -1.0_dp)
H A Dqs_environment_types.F500 matrix_w_mp2, matrix_p_mp2, rho, rho_aux_fit, rho_aux_fit_buffer, & argument
555 matrix_p_mp2 local
777 matrix_p_mp2=matrix_p_mp2, &
H A Dhfx_derivatives.F224 IF (with_mp2_density) CALL get_qs_env(qs_env, matrix_p_mp2=rho_ao_mp2)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_ks_types.F162 matrix_p_mp2 => Null(), & component
352 matrix_s_RI_aux, matrix_w, matrix_w_mp2, matrix_p_mp2, & argument
377 matrix_s_RI_aux, matrix_w, matrix_w_mp2, matrix_p_mp2 local
460 IF (PRESENT(matrix_p_mp2)) matrix_p_mp2 => ks_env%matrix_p_mp2
608 … matrix_s_aux_fit_vs_orb, matrix_s_RI_aux, matrix_w, matrix_w_mp2, matrix_p_mp2, & argument
628 matrix_s_RI_aux, matrix_w, matrix_w_mp2, matrix_p_mp2 local
691 IF (PRESENT(matrix_p_mp2)) ks_env%matrix_p_mp2 => matrix_p_mp2
808 IF (ASSOCIATED(ks_env%matrix_p_mp2)) &
809 CALL dbcsr_deallocate_matrix_set(ks_env%matrix_p_mp2)
H A Dmp2_cphf.F200 matrix_p_mp2, matrix_ks, rho_core, sab_orb)
207 matrix_p_mp2=matrix_p_mp2, &
748 CALL dbcsr_allocate_matrix_set(matrix_p_mp2, dft_control%nspins)
750 ALLOCATE (matrix_p_mp2(ispin)%matrix)
751 CALL dbcsr_copy(matrix_p_mp2(ispin)%matrix, rho_ao(ispin)%matrix, &
753 CALL dbcsr_set(matrix_p_mp2(ispin)%matrix, 0.0_dp)
755 CALL copy_fm_to_dbcsr(P_mo, matrix_p_mp2(ispin)%matrix, keep_sparsity=.TRUE.)
759 CALL set_ks_env(ks_env, matrix_p_mp2=matrix_p_mp2)
774 CALL dbcsr_add(matrix_p_mp2(1)%matrix, matrix_p_mp2(2)%matrix, 1.0_dp, 1.0_dp)
776 CALL calculate_rho_elec(matrix_p=matrix_p_mp2(1)%matrix, &
[all …]
H A Dqs_force.F145 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_aux_fit, matrix_p_mp2, matrix_s, & local
316 NULLIFY (matrix_p_mp2, matrix_w_mp2, rho, ks_env, energy)
318 matrix_p_mp2=matrix_p_mp2, &
329 CALL dbcsr_add(rho_ao(ispin)%matrix, matrix_p_mp2(ispin)%matrix, 1.0_dp, -1.0_dp)
339 CALL dbcsr_add(rho_ao(ispin)%matrix, matrix_p_mp2(ispin)%matrix, 1.0_dp, 1.0_dp)
346 CALL dbcsr_add(rho_ao(ispin)%matrix, matrix_p_mp2(ispin)%matrix, 1.0_dp, -1.0_dp)
H A Dqs_environment_types.F512 matrix_w_mp2, matrix_p_mp2, rho, rho_aux_fit, rho_aux_fit_buffer, & argument
567 matrix_p_mp2 local
797 matrix_p_mp2=matrix_p_mp2, &
H A Dhfx_admm_utils.F480 CALL get_qs_env(qs_env, matrix_p_mp2=rho_ao_resp)