almo_scf_optimizer.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	almo_scf_optimizer
	Optimization routines for all ALMO-based SCF methods.

Functions/Subroutines
subroutine, public	almo_scf_optimizer::almo_scf_block_diagonal (qs_env, almo_scf_env, optimizer)
	An SCF procedure that optimizes block-diagonal ALMOs using DIIS.
subroutine, public	almo_scf_optimizer::almo_scf_xalmo_eigensolver (qs_env, almo_scf_env, optimizer)
	An eigensolver-based SCF to optimize extended ALMOs (i.e. ALMOs on overlapping domains)
subroutine, public	almo_scf_optimizer::almo_scf_xalmo_pcg (qs_env, almo_scf_env, optimizer, quench_t, matrix_t_in, matrix_t_out, assume_t0_q0x, perturbation_only, special_case)
	Optimization of ALMOs using PCG-like minimizers.
subroutine, public	almo_scf_optimizer::almo_scf_construct_nlmos (qs_env, optimizer, matrix_s, matrix_mo_in, matrix_mo_out, template_matrix_sigma, overlap_determinant, mat_distr_aos, virtuals, eps_filter)
	Optimization of NLMOs using PCG minimizers.
subroutine, public	almo_scf_optimizer::almo_scf_xalmo_trustr (qs_env, almo_scf_env, optimizer, quench_t, matrix_t_in, matrix_t_out, perturbation_only, special_case)
	Optimization of ALMOs using trust region minimizers.