qs_oce_methods Module Reference

Routines for the construction of the coefficients for the expansion of the atomic densities rho1_hard and rho1_soft in terms of primitive spherical gaussians. More...

Functions/Subroutines
subroutine, public	build_oce_matrices (intac, calculate_forces, nder, qs_kind_set, particle_set, sap_oce, eps_fit)
	Set up the sparse matrix for the coefficients of one center expansions This routine uses the same logic as the nonlocal pseudopotential.
subroutine, public	proj_blk (h_a, s_a, na, h_b, s_b, nb, blk, ldb, proj_h, proj_s, nso, len1, len2, fac, distab)
	Project a matrix block onto the local atomic functions.
subroutine, public	prj_gather (ain, aout, atom)
	...
subroutine, public	prj_scatter (ain, aout, atom)
	...

Detailed Description

Routines for the construction of the coefficients for the expansion of the atomic densities rho1_hard and rho1_soft in terms of primitive spherical gaussians.

History

05-2004 created

Author

MI

Function/Subroutine Documentation

build_oce_matrices()

subroutine, public qs_oce_methods::build_oce_matrices	(	type(sap_int_type), dimension(:), pointer	intac,
		logical, intent(in)	calculate_forces,
		integer	nder,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(neighbor_list_set_p_type), dimension(:), pointer	sap_oce,
		real(kind=dp), intent(in)	eps_fit
	)

Set up the sparse matrix for the coefficients of one center expansions This routine uses the same logic as the nonlocal pseudopotential.

Parameters

intac	TYPE that holds the integrals (a=basis; c=projector)
calculate_forces	...
nder	...
qs_kind_set	...
particle_set	...
sap_oce	...
eps_fit	...

History

02.2009 created

Author

jgh

Definition at line 504 of file qs_oce_methods.F.

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proj_blk()

subroutine, public qs_oce_methods::proj_blk	(	real(kind=dp), dimension(na, *), intent(in)	h_a,
		real(kind=dp), dimension(na, *), intent(in)	s_a,
		integer, intent(in)	na,
		real(kind=dp), dimension(nb, *), intent(in)	h_b,
		real(kind=dp), dimension(nb, *), intent(in)	s_b,
		integer, intent(in)	nb,
		real(kind=dp), dimension(ldb, *), intent(in)	blk,
		integer, intent(in)	ldb,
		real(kind=dp), dimension(nso, *), intent(inout)	proj_h,
		real(kind=dp), dimension(nso, *), intent(inout)	proj_s,
		integer, intent(in)	nso,
		integer, intent(in)	len1,
		integer, intent(in)	len2,
		real(kind=dp), intent(in)	fac,
		logical, intent(in)	distab
	)

Project a matrix block onto the local atomic functions.

Parameters

h_a	...
s_a	...
na	...
h_b	...
s_b	...
nb	...
blk	...
ldb	...
proj_h	...
proj_s	...
nso	...
len1	...
len2	...
fac	...
distab	...

History

02.2009 created 09.2016 use automatic arrays [M Tucker]

Definition at line 783 of file qs_oce_methods.F.

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prj_gather()

subroutine, public qs_oce_methods::prj_gather	(	real(kind=dp), dimension(:, :), intent(in)	ain,
		real(kind=dp), dimension(:, :), intent(inout)	aout,
		type(qs_kind_type), intent(in)	atom
	)

...

Parameters

ain	matrix in old indexing
aout	matrix in new compressed indexing
atom	...

Definition at line 833 of file qs_oce_methods.F.

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prj_scatter()

subroutine, public qs_oce_methods::prj_scatter	(	real(kind=dp), dimension(:, :), intent(in)	ain,
		real(kind=dp), dimension(:, :), intent(inout)	aout,
		type(qs_kind_type), intent(in)	atom
	)

...

Parameters

ain	matrix in new compressed indexing
aout	matrix in old indexing (addup)
atom	...

Definition at line 866 of file qs_oce_methods.F.

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