almo_scf_qs.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	almo_scf_qs
	Interface between ALMO SCF and QS.

Functions/Subroutines
subroutine, public	almo_scf_qs::matrix_almo_create (matrix_new, matrix_qs, almo_scf_env, name_new, size_keys, symmetry_new, spin_key, init_domains)
	create the ALMO matrix templates More...
subroutine, public	almo_scf_qs::matrix_qs_to_almo (matrix_qs, matrix_almo, mat_distr_aos, keep_sparsity)
	convert between two types of matrices: QS style to ALMO style More...
subroutine, public	almo_scf_qs::init_almo_ks_matrix_via_qs (qs_env, matrix_ks, mat_distr_aos, eps_filter)
	Initialization of the QS and ALMO KS matrix. More...
subroutine, public	almo_scf_qs::construct_qs_mos (qs_env, almo_scf_env)
	Create MOs in the QS env to be able to return ALMOs to QS. More...
subroutine, public	almo_scf_qs::almo_dm_to_qs_env (qs_env, matrix_p, mat_distr_aos)
	return density matrix to the qs_env More...
subroutine, public	almo_scf_qs::almo_dm_to_almo_ks (qs_env, matrix_p, matrix_ks, energy_total, eps_filter, mat_distr_aos, smear, kTS_sum)
	uses the ALMO density matrix to compute ALMO KS matrix and the new energy More...
subroutine, public	almo_scf_qs::almo_scf_update_ks_energy (qs_env, energy, energy_singles_corr)
	update qs_env total energy More...
subroutine, public	almo_scf_qs::almo_scf_construct_quencher (qs_env, almo_scf_env)
	Creates the matrix that imposes absolute locality on MOs. More...
subroutine, public	almo_scf_qs::calculate_w_matrix_almo (matrix_w, almo_scf_env)
	Compute matrix W (energy-weighted density matrix) that is needed for the evaluation of forces. More...