#include "cp_common_uses.h"
Include dependency graph for admm_methods.f90:
Go to the source code of this file.
Namespaces | |
| namespace | admm_methods |
Contains methods used in the context of density fitting. | |
Functions | |
| subroutine, public | admm_methods::admm_calculate_density_matrix (admm_env, mo_set, density_matrix, density_matrix_aux, ispin, nspins, use_dbcsr, error) |
| subroutine, public | admm_methods::admm_merge_mo_derivs (ispin, admm_env, mo_set, mo_coeff, mo_coeff_aux_fit, mo_derivs, mo_derivs_aux_fit, matrix_ks_aux_fit, error) |
| subroutine, public | admm_methods::admm_merge_ks_matrix (ispin, admm_env, mo_set, mo_coeff, mo_coeff_aux_fit, matrix_ks, matrix_ks_aux_fit, matrix_s, matrix_p_aux_fit, matrix_p, error) |
| subroutine, public | admm_methods::admm_fit_mo_coeffs (qs_env, admm_env, admm_control, para_env, matrix_s_aux_fit, matrix_s_mixed, mos, mos_aux_fit, geometry_did_change, error) |
| subroutine, public | admm_methods::fit_mo_coeffs_diag (qs_env, admm_env, para_env, matrix_s_aux_fit, matrix_s_mixed, mos, mos_aux_fit, geometry_did_change, error) |
| Calculates the MO coefficients for the auxiliary fitting basis set by minimizing int (psi_i - psi_aux_i)^2 using Lagrangian Multipliers. | |
| subroutine | admm_methods::fit_mo_coeffs_no_diag (qs_env, admm_env, para_env, matrix_s_aux_fit, matrix_s_mixed, mos, mos_aux_fit, geometry_did_change, error) |
| subroutine | admm_methods::fit_mo_coeffs_none (qs_env, admm_env, para_env, matrix_s_aux_fit, matrix_s_mixed, mos, mos_aux_fit, geometry_did_change, error) |
| subroutine | admm_methods::fit_mo_coeffs_blocked (qs_env, admm_env, para_env, matrix_s_aux_fit, matrix_s_mixed, mos, mos_aux_fit, geometry_did_change, error) |
| subroutine | admm_methods::merge_mo_derivs_diag (ispin, admm_env, mo_set, mo_coeff, mo_coeff_aux_fit, mo_derivs, mo_derivs_aux_fit, matrix_ks_aux_fit, error) |
| Calculates the product Kohn-Sham-Matrix x mo_coeff for the auxiliary basis set and transforms it into the orbital basis. This is needed in order to use OT. | |
| subroutine, public | admm_methods::calc_aux_mo_derivs_none (ispin, admm_env, mo_set, mo_coeff, mo_coeff_aux_fit, matrix_ks_aux_fit, error) |
| subroutine | admm_methods::merge_mo_derivs_no_diag (ispin, admm_env, mo_set, mo_coeff, mo_coeff_aux_fit, mo_derivs, mo_derivs_aux_fit, matrix_ks_aux_fit, error) |
| subroutine, public | admm_methods::calc_mixed_overlap_force (qs_env, para_env, ispin, admm_env, mo_coeff, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, logger, iw, use_virial, error) |
| Calculates contribution of forces due to basis transformation. | |
| subroutine, public | admm_methods::create_admm_xc_section (qs_env, xc_section, admm_env, error) |
| This routine modifies the xc section depending on the potential type used for the HF exchange and the resulting correction term. Currently three types of corrections are implemented: | |
| subroutine | admm_methods::merge_ks_matrix_cauchy_subspace (ispin, admm_env, mo_set, mo_coeff, mo_coeff_aux_fit, matrix_ks, matrix_ks_aux_fit, matrix_s, matrix_p_aux_fit, error) |
| subroutine | admm_methods::merge_ks_matrix_cauchy_blocked (ispin, admm_env, mo_set, mo_coeff, mo_coeff_aux_fit, matrix_ks, matrix_ks_aux_fit, matrix_s, matrix_p_aux_fit, matrix_p, error) |
| subroutine | admm_methods::merge_ks_matrix_none (ispin, admm_env, mo_set, mo_coeff, mo_coeff_aux_fit, matrix_ks, matrix_ks_aux_fit, matrix_s, matrix_p_aux_fit, error) |
| subroutine, public | admm_methods::print_matlab_matrix (matrix, filename, counter) |
| subroutine, public | admm_methods::remove_ks_matrix (ispin, admm_env, mo_set, mo_coeff, mo_coeff_aux_fit, matrix_ks, matrix_ks_aux_fit, error) |
| subroutine | admm_methods::calculate_dm_mo_no_diag (admm_env, mo_set, density_matrix, ispin, error) |
| subroutine | admm_methods::purify_dm_cauchy_blocked (admm_env, mo_set, density_matrix, ispin, error) |
| subroutine | admm_methods::blockify_density_matrix (admm_env, density_matrix, density_matrix_aux, ispin, nspins, error) |
| subroutine | admm_methods::merge_ks_matrix_cauchy (ispin, admm_env, mo_set, mo_coeff, mo_coeff_aux_fit, matrix_ks, matrix_ks_aux_fit, matrix_s, matrix_p_aux_fit, matrix_p, error) |
| subroutine | admm_methods::purify_density_matrix_cauchy (admm_env, mo_set, density_matrix, ispin, error) |
| REAL(KIND=dp) | admm_methods::delta (x) |
| REAL(KIND=dp) | admm_methods::Heaviside (x) |
Variables | |
| CHARACTER(len=*), parameter, private | admm_methods::moduleN = 'admm_methods' |
