qs_linres_methods Module Reference

localize wavefunctions linear response scf More...

Functions/Subroutines
subroutine, public	linres_localize (qs_env, linres_control, nspins, centers_only)
	Find the centers and spreads of the wfn, if required apply a localization algorithm.
subroutine, public	linres_solver (p_env, qs_env, psi1, h1_psi0, psi0_order, iounit, should_stop, silent)
	scf loop to optimize the first order wavefunctions (psi1) given a perturbation as an operator applied to the ground state orbitals (h1_psi0) psi1 is defined wrt psi0_order (can be a subset of the occupied space) The reference ground state is defined through qs_env (density and ground state MOs) psi1 is orthogonal to the occupied orbitals in the ground state MO set (qs_envmos)
subroutine, public	linres_write_restart (qs_env, linres_section, vec, ivec, tag, ind)
	...
subroutine, public	linres_read_restart (qs_env, linres_section, vec, ivec, tag, ind)
	...

Detailed Description

localize wavefunctions linear response scf

History

created 07-2005 [MI]

Author

MI

Function/Subroutine Documentation

linres_localize()

subroutine, public qs_linres_methods::linres_localize	(	type(qs_environment_type), pointer	qs_env,
		type(linres_control_type), pointer	linres_control,
		integer, intent(in)	nspins,
		logical, intent(in), optional	centers_only )

Find the centers and spreads of the wfn, if required apply a localization algorithm.

Parameters

qs_env	...
linres_control	...
nspins	...
centers_only	...

History

07.2005 created [MI]

Author

MI

Definition at line 113 of file qs_linres_methods.F.

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linres_solver()

subroutine, public qs_linres_methods::linres_solver	(	type(qs_p_env_type)	p_env,
		type(qs_environment_type), pointer	qs_env,
		type(cp_fm_type), dimension(:), intent(in)	psi1,
		type(cp_fm_type), dimension(:), intent(in)	h1_psi0,
		type(cp_fm_type), dimension(:), intent(in)	psi0_order,
		integer, intent(in)	iounit,
		logical, intent(out)	should_stop,
		logical, intent(in), optional	silent )

scf loop to optimize the first order wavefunctions (psi1) given a perturbation as an operator applied to the ground state orbitals (h1_psi0) psi1 is defined wrt psi0_order (can be a subset of the occupied space) The reference ground state is defined through qs_env (density and ground state MOs) psi1 is orthogonal to the occupied orbitals in the ground state MO set (qs_envmos)

Parameters

p_env	...
qs_env	...
psi1	...
h1_psi0	...
psi0_order	...
iounit	...
should_stop	...
silent	...

History

07.2005 created [MI]

Author

MI

Definition at line 216 of file qs_linres_methods.F.

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linres_write_restart()

subroutine, public qs_linres_methods::linres_write_restart	(	type(qs_environment_type), pointer	qs_env,
		type(section_vals_type), pointer	linres_section,
		type(cp_fm_type), dimension(:), intent(in)	vec,
		integer, intent(in)	ivec,
		character(len=*)	tag,
		integer, intent(in), optional	ind )

...

Parameters

qs_env	...
linres_section	...
vec	...
ivec	...
tag	...
ind	...

Definition at line 817 of file qs_linres_methods.F.

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linres_read_restart()

subroutine, public qs_linres_methods::linres_read_restart	(	type(qs_environment_type), pointer	qs_env,
		type(section_vals_type), pointer	linres_section,
		type(cp_fm_type), dimension(:), intent(in)	vec,
		integer, intent(in)	ivec,
		character(len=*)	tag,
		integer, intent(inout), optional	ind )

...

Parameters

qs_env	...
linres_section	...
vec	...
ivec	...
tag	...
ind	...

Definition at line 931 of file qs_linres_methods.F.

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