prg_pulaycomponent_mod Module Reference

Produces a matrix to get the Pulay Component of the forces. More...

Functions/Subroutines
subroutine, public	prg_pulaycomponent0 (rho_bml, ham_bml, pcm_bml, threshold, M, bml_type, verbose)
	At \(T=0 K\), \( P = \rho H \rho \). More...
subroutine, public	prg_pulaycomponentt (rho_bml, ham_bml, zmat_bml, pcm_bml, threshold, M, bml_type, verbose)
	At \( T > 0K \), \( P = \rho H S^-1 + S^{-1} H \rho \). More...
subroutine, public	prg_get_pulayforce (nats, zmat_bml, ham_bml, rho_bml, dSx_bml, dSy_bml, dSz_bml, hindex, FPUL, threshold)
	Pulay Force FPUL from \( 2Tr[ZZ'HD \frac{dS}{dR}] \). More...

Variables
integer, parameter	dp = kind(1.0d0)

Detailed Description

Produces a matrix to get the Pulay Component of the forces.

For a further explanation please see Niklasson 2008 [4]

Function/Subroutine Documentation

prg_get_pulayforce()

subroutine, public prg_pulaycomponent_mod::prg_get_pulayforce	(	integer, intent(in)	nats,
		type(bml_matrix_t), intent(in)	zmat_bml,
		type(bml_matrix_t), intent(in)	ham_bml,
		type(bml_matrix_t), intent(in)	rho_bml,
		type(bml_matrix_t), intent(in)	dSx_bml,
		type(bml_matrix_t), intent(in)	dSy_bml,
		type(bml_matrix_t), intent(in)	dSz_bml,
		integer, dimension(:,:), intent(in)	hindex,
		real(dp), dimension(:,:), intent(inout), allocatable	FPUL,
		real(dp), intent(in)	threshold
	)

Pulay Force FPUL from \( 2Tr[ZZ'HD \frac{dS}{dR}] \).

Parameters

nats	Number of atoms.
zmat_bml	Congruence transform in bml format.
rho_bml	Density matrix.
dSx_bml	x derivative of S.
dSy_bml	y derivative of S.
dSz_bml	z derivative of S.
hindex	Contains the Hamiltonian indices for every atom (see get_hindex).

Definition at line 150 of file prg_pulaycomponent_mod.F90.

prg_pulaycomponent0()

subroutine, public prg_pulaycomponent_mod::prg_pulaycomponent0	(	type(bml_matrix_t), intent(in)	rho_bml,
		type(bml_matrix_t), intent(in)	ham_bml,
		type(bml_matrix_t), intent(inout)	pcm_bml,
		real(dp), intent(in)	threshold,
		integer, intent(in)	M,
		character(20), intent(in)	bml_type,
		integer	verbose
	)

At \(T=0 K\), \( P = \rho H \rho \).

Parameters

rho_bml	Density matrix in bml format.
ham_bml	Hamiltonian matrix in bml format.
pcm_bml	Pulay matix output in bml format.
threshold	Threshold for the matrix elements.
M	Maximum nonzero values per row.
bml_type	Bml format type.
verbose	Verbosity level.

Todo:

M and bml_type will have to be removed from the input parameter.

Definition at line 30 of file prg_pulaycomponent_mod.F90.

prg_pulaycomponentt()

subroutine, public prg_pulaycomponent_mod::prg_pulaycomponentt	(	type(bml_matrix_t), intent(in)	rho_bml,
		type(bml_matrix_t), intent(in)	ham_bml,
		type(bml_matrix_t), intent(in)	zmat_bml,
		type(bml_matrix_t), intent(inout)	pcm_bml,
		real(dp), intent(in)	threshold,
		integer, intent(in)	M,
		character(20), intent(in)	bml_type,
		integer	verbose
	)

At \( T > 0K \), \( P = \rho H S^-1 + S^{-1} H \rho \).

Parameters

rho_bml	Density matrix in bml format.
ham_bml	Hamiltonian matrix in bml format.
Z_bml	Congruence transform in bml format.
pcm_bml	Pulay matrix output in bml format.
threshold	Threshold for the matrix elements.
M	Maximum nonzero values per row.
bml_type	Bml format type.
verbose	Verbosity level.

Todo:

M and bml_type will have to be removed from the input parameter.

Definition at line 81 of file prg_pulaycomponent_mod.F90.

Variable Documentation

dp

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

private

Definition at line 13 of file prg_pulaycomponent_mod.F90.