prg_charges_mod Module Reference

A module to compute the Mulliken charges of a chemical system. More...

Functions/Subroutines
subroutine, public	prg_get_charges (rho_bml, over_bml, hindex, charges, numel, spindex, mdimin, threshold)
	Constructs the charges from the density matrix. More...
subroutine, public	prg_get_hscf (ham0_bml, over_bml, ham_bml, spindex, hindex, hubbardu, charges, coulomb_pot_r, coulomb_pot_k, mdimin, threshold)
	Constructs the SCF Hamiltonian given H0, HubbardU and charges. This routine does: \( H = \sum_i U_i q_i + V_i; \), where \( U \) is the Hubbard parameter for every atom i. \( V \) is the coulombic potential for every atom i. More...
subroutine, public	prg_get_hscf_v2 (ham0_bml, over_bml, ham_bml, spindex, hindex, hubbardu, charges, coulomb_pot_r, coulomb_pot_k, mdimin, threshold)
subroutine, public	prg_get_hscf_maxorb (ham0_bml, over_bml, ham_bml, spindex, hindex, hubbardu, charges, coulomb_pot_r, coulomb_pot_k, mdimin, threshold, maxorb)

Variables
integer, parameter	dp = kind(1.0d0)

Detailed Description

A module to compute the Mulliken charges of a chemical system.

This module contains routines that compute properties related to charges.

Function/Subroutine Documentation

prg_get_charges()

subroutine, public prg_charges_mod::prg_get_charges	(	type(bml_matrix_t), intent(inout)	rho_bml,
		type(bml_matrix_t), intent(inout)	over_bml,
		integer, dimension(:,:), intent(in)	hindex,
		real(dp), dimension(:), intent(inout), allocatable	charges,
		real(dp), dimension(:), intent(in)	numel,
		integer, dimension(:), intent(in)	spindex,
		integer, intent(in)	mdimin,
		real(dp), intent(in)	threshold
	)

Constructs the charges from the density matrix.

Parameters

rho_bml	Density matrix in bml format.
over_bml	Overlap matrix in bml format.
hindex	Start and end index for every atom in the system.
charges	Output parameter that gives the vectorized charges.
threshold	Threshold value for matrix elements.

Definition at line 35 of file prg_charges_mod.F90.

prg_get_hscf()

subroutine, public prg_charges_mod::prg_get_hscf	(	type(bml_matrix_t), intent(in)	ham0_bml,
		type(bml_matrix_t), intent(in)	over_bml,
		type(bml_matrix_t), intent(inout)	ham_bml,
		integer, dimension(:), intent(in)	spindex,
		integer, dimension(:,:), intent(in)	hindex,
		real(dp), dimension(:), intent(in)	hubbardu,
		real(dp), dimension(:), intent(in)	charges,
		real(dp), dimension(:), intent(in)	coulomb_pot_r,
		real(dp), dimension(:), intent(in)	coulomb_pot_k,
		integer, intent(in)	mdimin,
		real(dp), intent(in)	threshold
	)

Constructs the SCF Hamiltonian given H0, HubbardU and charges. This routine does: \( H = \sum_i U_i q_i + V_i; \), where \( U \) is the Hubbard parameter for every atom i. \( V \) is the coulombic potential for every atom i.

Parameters

ham_bml	Hamiltonian in bml format.
over_bml	Overlap in bml format.
hindex	Start and end index for every atom in the system.
hubbardu	Hubbard parameter for every atom.
charges	Charges for every atom.
coulomb_pot_r	Coulombic potential (r contribution)
coulomb_pot_k	Coulombic potential (k contribution)
mdim	Maximum nonzeroes elements per row for every row.
threshold	Threshold value for matrix elements.

Definition at line 151 of file prg_charges_mod.F90.

prg_get_hscf_maxorb()

subroutine, public prg_charges_mod::prg_get_hscf_maxorb	(	type(bml_matrix_t), intent(in)	ham0_bml,
		type(bml_matrix_t), intent(in)	over_bml,
		type(bml_matrix_t), intent(inout)	ham_bml,
		integer, dimension(:), intent(in)	spindex,
		integer, dimension(:,:), intent(in)	hindex,
		real(dp), dimension(:), intent(in)	hubbardu,
		real(dp), dimension(:), intent(in)	charges,
		real(dp), dimension(:), intent(in)	coulomb_pot_r,
		real(dp), dimension(:), intent(in)	coulomb_pot_k,
		integer, intent(in)	mdimin,
		real(dp), intent(in)	threshold,
		integer, intent(in)	maxorb
	)

Definition at line 338 of file prg_charges_mod.F90.

prg_get_hscf_v2()

subroutine, public prg_charges_mod::prg_get_hscf_v2	(	type(bml_matrix_t), intent(in)	ham0_bml,
		type(bml_matrix_t), intent(in)	over_bml,
		type(bml_matrix_t), intent(inout)	ham_bml,
		integer, dimension(:), intent(in)	spindex,
		integer, dimension(:,:), intent(in)	hindex,
		real(dp), dimension(:), intent(in)	hubbardu,
		real(dp), dimension(:), intent(in)	charges,
		real(dp), dimension(:), intent(in)	coulomb_pot_r,
		real(dp), dimension(:), intent(in)	coulomb_pot_k,
		integer, intent(in)	mdimin,
		real(dp), intent(in)	threshold
	)

Definition at line 277 of file prg_charges_mod.F90.

Variable Documentation

dp

integer, parameter prg_charges_mod::dp = kind(1.0d0)

private

Definition at line 22 of file prg_charges_mod.F90.