qs_mfp.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_mfp

Functions/Subroutines
subroutine, public	qs_mfp::mfp_aat (vcd_env, qs_env)
	...
subroutine, public	qs_mfp::mfp_build_operator_gauge_dependent (vcd_env, qs_env, alpha)
	...
subroutine, public	qs_mfp::mfp_build_operator_gauge_independent (vcd_env, qs_env, alpha)
	...
subroutine, public	qs_mfp::mfp_response (vcd_env, p_env, qs_env, alpha)
	Get the dC/dB using the vcd_envop_dB.
subroutine, public	qs_mfp::multiply_by_position (matrix, qs_kind_set, particle_set, basis_type, sab_nl, direction, basis_function_nu, gauge_origin)
	Take matrix < mu | ^O^ | nu > and multiply the blocks with the positions of the basis functions. The matrix consists of blocks (iatom, jatom) corresponding to (mu, nu). With basis_function_nu = .TRUE. we have to multiply each block by particle_set(jatom)r(delta) With basis_function_nu = .FALSE. we have to multiply each block by particle_set(iatom)r(delta)