qs_ks_methods Module Reference

routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts More...

Functions/Subroutines
subroutine, public	qs_ks_build_kohn_sham_matrix (qs_env, calculate_forces, just_energy, print_active, ext_ks_matrix)
	routine where the real calculations are made: the KS matrix is calculated
subroutine, public	calc_rho_tot_gspace (rho_tot_gspace, qs_env, rho, skip_nuclear_density)
	...
subroutine, public	qs_ks_update_qs_env (qs_env, calculate_forces, just_energy, print_active)
	updates the Kohn Sham matrix of the given qs_env (facility method)
subroutine, public	qs_ks_allocate_basics (qs_env, is_complex)
	Allocate ks_matrix if necessary, take current overlap matrix as template.

Detailed Description

routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts

Author

Fawzi Mohamed

History

• 05.2002 moved from qs_scf (see there the history) [fawzi]
• JGH [30.08.02] multi-grid arrays independent from density and potential
• 10.2002 introduced pools, uses updated rho as input, removed most temporary variables, renamed may vars, began conversion to LSD [fawzi]
• 10.2004 moved calculate_w_matrix here [Joost VandeVondele] introduced energy derivative wrt MOs [Joost VandeVondele]
• SCCS implementation (16.10.2013,MK)

Function/Subroutine Documentation

qs_ks_build_kohn_sham_matrix()

subroutine, public qs_ks_methods::qs_ks_build_kohn_sham_matrix	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	calculate_forces,
		logical, intent(in)	just_energy,
		logical, intent(in), optional	print_active,
		type(dbcsr_p_type), dimension(:), optional, pointer	ext_ks_matrix
	)

routine where the real calculations are made: the KS matrix is calculated

Parameters

qs_env	the qs_env to update
calculate_forces	if true calculate the quantities needed to calculate the forces. Defaults to false.
just_energy	if true updates the energies but not the ks matrix. Defaults to false
print_active	...
ext_ks_matrix	...

History

06.2002 moved from qs_scf to qs_ks_methods, use of ks_env new did_change scheme [fawzi] 10.2002 introduced pools, uses updated rho as input, LSD [fawzi] 10.2004 build_kohn_sham matrix now also computes the derivatives of the total energy wrt to the MO coefs, if instructed to do so. This appears useful for orbital dependent functionals where the KS matrix alone (however this might be defined) does not contain the info to construct this derivative.

Author

Matthias Krack

Note

make rho, energy and qs_charges optional, defaulting to qs_env components?

Definition at line 175 of file qs_ks_methods.F.

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calc_rho_tot_gspace()

subroutine, public qs_ks_methods::calc_rho_tot_gspace	(	type(pw_c1d_gs_type), intent(inout)	rho_tot_gspace,
		type(qs_environment_type), pointer	qs_env,
		type(qs_rho_type), pointer	rho,
		logical, intent(in), optional	skip_nuclear_density
	)

...

Parameters

rho_tot_gspace	...
qs_env	...
rho	...
skip_nuclear_density	...

Definition at line 938 of file qs_ks_methods.F.

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qs_ks_update_qs_env()

subroutine, public qs_ks_methods::qs_ks_update_qs_env	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in), optional	calculate_forces,
		logical, intent(in), optional	just_energy,
		logical, intent(in), optional	print_active
	)

updates the Kohn Sham matrix of the given qs_env (facility method)

Parameters

qs_env	the qs_env to update
calculate_forces	if true calculate the quantities needed to calculate the forces. Defaults to false.
just_energy	if true updates the energies but not the ks matrix. Defaults to false
print_active	...

History

4.2002 created [fawzi] 8.2014 kpoints [JGH] 10.2014 refractored [Ole Schuett]

Author

Fawzi Mohamed

Definition at line 1078 of file qs_ks_methods.F.

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qs_ks_allocate_basics()

subroutine, public qs_ks_methods::qs_ks_allocate_basics	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	is_complex
	)

Allocate ks_matrix if necessary, take current overlap matrix as template.

Parameters

qs_env	...
is_complex	...

History

refactoring 04.03.2011 [MI]

Author

Definition at line 1250 of file qs_ks_methods.F.

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