Public Member Functions
subroutine	calculate_rho_resp_all_r3d_rs (rho_resp, coeff, natom, eta, qs_env)
	computes the RESP charge density on a grid based on the RESP charges

subroutine	calculate_rho_resp_all_c1d_gs (rho_resp, coeff, natom, eta, qs_env)
	computes the RESP charge density on a grid based on the RESP charges

Detailed Description

Definition at line 142 of file qs_collocate_density.F.

Member Function/Subroutine Documentation

subroutine qs_collocate_density::calculate_rho_resp_all::calculate_rho_resp_all_r3d_rs	(	type(pw_r3d_rs_type), intent(inout)	rho_resp,
		real(kind=dp), dimension(:), pointer	coeff,
		integer, intent(in)	natom,
		real(kind=dp), intent(in)	eta,
		type(qs_environment_type), pointer	qs_env
	)

computes the RESP charge density on a grid based on the RESP charges

Parameters

rho_resp	RESP charge density
coeff	RESP charges, take care of normalization factor (eta/pi)**1.5 later
natom	number of atoms
eta	width of single Gaussian
qs_env	qs environment

Definition at line 1489 of file qs_collocate_density.F.

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subroutine qs_collocate_density::calculate_rho_resp_all::calculate_rho_resp_all_c1d_gs	(	type(pw_c1d_gs_type), intent(inout)	rho_resp,
		real(kind=dp), dimension(:), pointer	coeff,
		integer, intent(in)	natom,
		real(kind=dp), intent(in)	eta,
		type(qs_environment_type), pointer	qs_env
	)

computes the RESP charge density on a grid based on the RESP charges

Parameters

rho_resp	RESP charge density
coeff	RESP charges, take care of normalization factor (eta/pi)**1.5 later
natom	number of atoms
eta	width of single Gaussian
qs_env	qs environment

Definition at line 1591 of file qs_collocate_density.F.

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The documentation for this interface was generated from the following file: