qs_dcdr_utils.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_dcdr_utils
	Calculate the derivatives of the MO coefficients wrt nuclear coordinates.

Functions/Subroutines
subroutine, public	qs_dcdr_utils::multiply_localization (ao_matrix, mo_coeff, work, nmo, icenter, res)
	Multiply (ao_matrix @ mo_coeff) and store the column icenter in res.
subroutine, public	qs_dcdr_utils::dcdr_read_restart (qs_env, linres_section, vec, lambda, beta, tag)
	Copied from linres_read_restart.
subroutine, public	qs_dcdr_utils::dcdr_write_restart (qs_env, linres_section, vec, lambda, beta, tag)
	Copied from linres_write_restart.
subroutine, public	qs_dcdr_utils::dcdr_print (dcdr_env, qs_env)
	Print the APT and sum rules.
subroutine, public	qs_dcdr_utils::shift_wannier_into_cell (r, cell, r_shifted)
	...
subroutine, public	qs_dcdr_utils::get_loc_setting (dcdr_env, qs_env)
	...
subroutine, public	qs_dcdr_utils::dcdr_env_init (dcdr_env, qs_env)
	Initialize the dcdr environment.
subroutine, public	qs_dcdr_utils::dcdr_env_cleanup (qs_env, dcdr_env)
	Deallocate the dcdr environment.