optbas_fenv_manipulation.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	optbas_fenv_manipulation

Functions/Subroutines
subroutine, public	optbas_fenv_manipulation::modify_input_settings (basis_optimization, bas_id, input_file)
	change settings in the training input files to initialize all needed structures and adjust settings to basis optimization More...
subroutine, public	optbas_fenv_manipulation::allocate_mo_sets (qs_env)
	... More...
subroutine, public	optbas_fenv_manipulation::calculate_ks_matrix (qs_env)
	... More...
subroutine, public	optbas_fenv_manipulation::calculate_overlap_inverse (matrix_s, matrix_s_inv, para_env, context)
	... More...
subroutine, public	optbas_fenv_manipulation::update_basis_set (opt_bas, bas_id, basis_type, qs_env)
	... More...