qs_ot_scf Module Reference

basic functionality for using ot in the scf routines. More...

Functions/Subroutines
subroutine, public	ot_scf_read_input (qs_ot_env, scf_section, do_kpoints)
	...
subroutine, public	ot_scf_mini (mo_array, matrix_dedc, smear, matrix_s, energy, energy_only, delta, qs_ot_env)
	performs the actual minimisation, needs only limited info updated for restricted calculations matrix_dedc is the derivative of the energy with respect to the orbitals (except for a factor 2*fi) a null pointer for matrix_s implies that matrix_s is the unit matrix
subroutine, public	ot_scf_init (mo_array, matrix_s, qs_ot_env, matrix_ks, broyden_adaptive_sigma)
	initialises qs_ot_env so that mo_coeff is the current point and that the minization can be started.
subroutine, public	ot_scf_destroy (qs_ot_env)
	...

Detailed Description

basic functionality for using ot in the scf routines.

History

01.2003 : Joost VandeVondele : adapted for LSD

Author

Joost VandeVondele (25.08.2002)

Function/Subroutine Documentation

ot_scf_read_input()

subroutine, public qs_ot_scf::ot_scf_read_input	(	type(qs_ot_type), dimension(:), pointer	qs_ot_env,
		type(section_vals_type), pointer	scf_section,
		logical, intent(in)	do_kpoints )

...

Parameters

qs_ot_env	...
scf_section	...
do_kpoints	...

Definition at line 73 of file qs_ot_scf.F.

Here is the call graph for this function:

Here is the caller graph for this function:

ot_scf_mini()

subroutine, public qs_ot_scf::ot_scf_mini	(	type(mo_set_type), dimension(:), intent(inout)	mo_array,
		type(dbcsr_p_type), dimension(:), pointer	matrix_dedc,
		type(smear_type), pointer	smear,
		type(dbcsr_type), pointer	matrix_s,
		real(kind=dp)	energy,
		logical, intent(inout)	energy_only,
		real(kind=dp)	delta,
		type(qs_ot_type), dimension(:), pointer	qs_ot_env )

performs the actual minimisation, needs only limited info updated for restricted calculations matrix_dedc is the derivative of the energy with respect to the orbitals (except for a factor 2*fi) a null pointer for matrix_s implies that matrix_s is the unit matrix

Parameters

mo_array	...
matrix_dedc	...
smear	...
matrix_s	...
energy	...
energy_only	...
delta	...
qs_ot_env	...

Definition at line 128 of file qs_ot_scf.F.

Here is the call graph for this function:

Here is the caller graph for this function:

ot_scf_init()

subroutine, public qs_ot_scf::ot_scf_init	(	type(mo_set_type), dimension(:), intent(in)	mo_array,
		type(dbcsr_type), pointer	matrix_s,
		type(qs_ot_type), dimension(:), pointer	qs_ot_env,
		type(dbcsr_type), pointer	matrix_ks,
		real(kind=dp)	broyden_adaptive_sigma )

initialises qs_ot_env so that mo_coeff is the current point and that the minization can be started.

Parameters

mo_array	...
matrix_s	...
qs_ot_env	...
matrix_ks	...
broyden_adaptive_sigma	...

Definition at line 372 of file qs_ot_scf.F.

Here is the call graph for this function:

Here is the caller graph for this function:

ot_scf_destroy()

subroutine, public qs_ot_scf::ot_scf_destroy

(

type(qs_ot_type)

qs_ot_env

)

...

Parameters

qs_ot_env

...

Definition at line 471 of file qs_ot_scf.F.

Here is the call graph for this function:

Here is the caller graph for this function: