Documentation for module qs_scf

public Types:

subspace_env_type
...
krylov_space_type
...
qs_scf_env_type
...

public Subroutines/Functions:

SUBROUTINE 
diag_subspace_env_create (subspace_env, scf_section, ecut)
creates subspace-rotation environment
SUBROUTINE 
krylov_space_create (krylov_space, scf_section)
creates krylov space
SUBROUTINE 
scf_env_create (scf_env)
allocates and initialize an scf_env
SUBROUTINE 
scf_env_did_change (scf_env)
function to be called to inform the scf_env about changes
SUBROUTINE 
scf_env_release (scf_env)
releases an scf_env (see doc/ReferenceCounting.html)
SUBROUTINE 
scf_env_retain (scf_env)
retains an scf_env (see doc/ReferenceCounting.html)

Parameters:

INTEGER	::	block_davidson_diag_method_nr = 5
INTEGER	::	block_krylov_diag_method_nr = 4
INTEGER	::	filter_matrix_diag_method_nr = 20
INTEGER	::	general_diag_method_nr = 1
INTEGER	::	ot_diag_method_nr = 3
INTEGER	::	ot_method_nr = 10
INTEGER	::	special_diag_method_nr = 2

TYPE :: krylov_space_type
^

...

INTEGER		::	nkrylov	...
INTEGER		::	nblock	...
INTEGER		::	nmo_conv	...
INTEGER		::	nmo_nc	...
INTEGER		::	max_iter	...
LOGICAL		::	always_check_conv	...
REAL(dp)		::	eps_std_diag	...
REAL(dp)		::	eps_conv	...
REAL(dp)		::	eps_adapt	...
REAL(dp)		::	max_res_norm	...
REAL(dp)		::	min_res_norm	...
REAL(dp),	DIMENSION(:), POINTER	::	c_eval	...
REAL(dp),	DIMENSION(:), POINTER	::	t_eval	...
TYPE(cp_fm_p_type),	DIMENSION(:), POINTER	::	v_mat	...
TYPE(cp_fm_p_type),	DIMENSION(:), POINTER	::	mo_conv	...
TYPE(cp_fm_p_type),	DIMENSION(:), POINTER	::	mo_refine	...
TYPE(cp_fm_type),	POINTER	::	tmp_mat	...
TYPE(cp_fm_type),	POINTER	::	block1_mat	...
TYPE(cp_fm_type),	POINTER	::	block2_mat	...
TYPE(cp_fm_type),	POINTER	::	block3_mat	...
TYPE(cp_fm_type),	POINTER	::	block4_mat	...
TYPE(cp_fm_type),	POINTER	::	block5_mat	...
TYPE(cp_fm_p_type),	DIMENSION(:), POINTER	::	c_vec	...
TYPE(cp_fm_p_type),	DIMENSION(:), POINTER	::	chc_mat	...

TYPE :: qs_scf_env_type
^

...

TYPE(qs_outer_scf_type)		::	outer_scf	...
INTEGER		::	ref_count	...
INTEGER		::	id_nr	...
INTEGER		::	print_count	...
INTEGER		::	iter_count	...
INTEGER		::	cholesky_method	...
INTEGER		::	nelectron	...
INTEGER		::	method	...
INTEGER		::	mixing_method	...
INTEGER		::	nskip_mixing	...
REAL(dp)		::	iter_param	...
REAL(dp)		::	iter_delta	...
REAL(dp)		::	p_mix_alpha	...
CHARACTER(15)		::	iter_method	...
COMPLEX(dp),	DIMENSION(:,:,:), POINTER	::	cc_buffer	...
LOGICAL		::	print_iter_line	...
LOGICAL		::	skip_mixing	...
LOGICAL		::	skip_diis	...
LOGICAL		::	needs_ortho	...
TYPE(mixing_storage_type),	POINTER	::	mixing_store	...
TYPE(cp_fm_p_type),	DIMENSION(:), POINTER	::	scf_work1	...
TYPE(cp_fm_type),	POINTER	::	scf_work2	...
TYPE(cp_fm_type),	POINTER	::	ortho	...
TYPE(cp_fm_type),	POINTER	::	ortho_m1	...
TYPE(cp_fm_type),	POINTER	::	s_half	...
TYPE(cp_fm_type),	POINTER	::	s_minus_one	...
TYPE(krylov_space_type),	POINTER	::	krylov_space	...
TYPE(dbcsr_p_type),	DIMENSION(:,:), POINTER	::	p_delta	...
TYPE(dbcsr_p_type),	DIMENSION(:,:), POINTER	::	p_mix_new	...
TYPE(dbcsr_type),	POINTER	::	ortho_dbcsr	...
TYPE(dbcsr_type),	POINTER	::	buf1_dbcsr	...
TYPE(dbcsr_type),	POINTER	::	buf2_dbcsr	...
TYPE(preconditioner_p_type),	DIMENSION(:), POINTER	::	ot_preconditioner	...
TYPE(qs_ot_type),	POINTER, DIMENSION(:)	::	qs_ot_env	...
TYPE(qs_diis_buffer_type),	POINTER	::	scf_diis_buffer	...
TYPE(subspace_env_type),	POINTER	::	subspace_env	...
TYPE(davidson_type),	POINTER, DIMENSION(:)	::	block_davidson_env	...
TYPE(fb_env_obj)		::	filter_matrix_env	...
TYPE(floating_basis_type)		::	floating_basis	...

TYPE :: subspace_env_type
^

...

INTEGER		::	max_iter	...
INTEGER		::	mixing_method	...
REAL(dp)		::	eps_diag_sub	...
REAL(dp)		::	eps_ene	...
REAL(dp)		::	eps_adapt	...
TYPE(dbcsr_p_type),	DIMENSION(:), POINTER	::	p_matrix_store	...
TYPE(dbcsr_p_type),	DIMENSION(:,:), POINTER	::	p_matrix_mix	...
TYPE(cp_fm_p_type),	DIMENSION(:), POINTER	::	chc_mat	...
TYPE(cp_fm_p_type),	DIMENSION(:), POINTER	::	c_vec	...
TYPE(cp_fm_p_type),	DIMENSION(:), POINTER	::	c0	...
TYPE(mixing_storage_type),	POINTER	::	mixing_store	...

SUBROUTINEdiag_subspace_env_create(subspace_env, scf_section, ecut)
^

creates subspace-rotation environment

Arguments:

TYPE(subspace_env_type),		POINTER	::	subspace_env	...
TYPE(section_vals_type),		POINTER	::	scf_section	...
REAL(dp),	INTENT(in)		::	ecut	...

SUBROUTINEkrylov_space_create(krylov_space, scf_section)
^

creates krylov space

Arguments:

TYPE(krylov_space_type),		POINTER	::	krylov_space	...
TYPE(section_vals_type),		POINTER	::	scf_section	...

SUBROUTINEscf_env_create(scf_env)
^

allocates and initialize an scf_env

Arguments:

          TYPE(qs_scf_env_type),

          POINTER

           :: 
          scf_env
          the scf env to initialize

SUBROUTINEscf_env_did_change(scf_env)
^

function to be called to inform the scf_env about changes

Arguments:

          TYPE(qs_scf_env_type),

          POINTER

           :: 
          scf_env
          the scf env to inform

SUBROUTINEscf_env_release(scf_env)
^

releases an scf_env (see doc/ReferenceCounting.html)

Arguments:

          TYPE(qs_scf_env_type),

          POINTER

           :: 
          scf_env
          the environment to release

SUBROUTINEscf_env_retain(scf_env)
^

retains an scf_env (see doc/ReferenceCounting.html)

Arguments:

          TYPE(qs_scf_env_type),

          POINTER

           :: 
          scf_env
          the environment to retain

TYPE :: floating_basis_type
^

...

REAL(dp),

DIMENSION(:,:), POINTER

::

gradient

...

TYPE :: qs_outer_scf_type
^

wrapper for temporary and cached objects used in the scf iteration

INTEGER		::	iter_count	...
LOGICAL		::	deallocate_jacobian	...
REAL(dp),	DIMENSION(:), POINTER	::	energy	...
REAL(dp),	DIMENSION(:,:), POINTER	::	variables	...
REAL(dp),	DIMENSION(:,:), POINTER	::	gradient	...
REAL(dp),	DIMENSION(:,:), POINTER	::	inv_jacobian	...
INTEGER,	DIMENSION(:), POINTER	::	count	...

Documentation for module qs_scf_types

public Types:

public Subroutines/Functions:

Parameters:

public Types:

TYPE :: krylov_space_type
^

TYPE :: qs_scf_env_type
^

TYPE :: subspace_env_type
^

SUBROUTINEdiag_subspace_env_create(subspace_env, scf_section, ecut)
^

Arguments:

SUBROUTINEkrylov_space_create(krylov_space, scf_section)
^

Arguments:

SUBROUTINEscf_env_create(scf_env)
^

Arguments:

SUBROUTINEscf_env_did_change(scf_env)
^

Arguments:

SUBROUTINEscf_env_release(scf_env)
^

Arguments:

SUBROUTINEscf_env_retain(scf_env)
^

Arguments:

private Parameters/Types:

private Types:

TYPE :: floating_basis_type
^

TYPE :: qs_outer_scf_type
^

Documentation for module qs_scf_types

public Types:

public Subroutines/Functions:

Parameters:

public Types:

TYPE :: krylov_space_type ^

TYPE :: qs_scf_env_type ^

TYPE :: subspace_env_type ^

SUBROUTINEdiag_subspace_env_create(subspace_env, scf_section, ecut)^

Arguments:

SUBROUTINEkrylov_space_create(krylov_space, scf_section)^

Arguments:

SUBROUTINEscf_env_create(scf_env)^

Arguments:

SUBROUTINEscf_env_did_change(scf_env)^

Arguments:

SUBROUTINEscf_env_release(scf_env)^

Arguments:

SUBROUTINEscf_env_retain(scf_env)^

Arguments:

private Parameters/Types:

private Types:

TYPE :: floating_basis_type ^

TYPE :: qs_outer_scf_type ^

TYPE :: krylov_space_type
^

TYPE :: qs_scf_env_type
^

TYPE :: subspace_env_type
^

SUBROUTINEdiag_subspace_env_create(subspace_env, scf_section, ecut)
^

SUBROUTINEkrylov_space_create(krylov_space, scf_section)
^

SUBROUTINEscf_env_create(scf_env)
^

SUBROUTINEscf_env_did_change(scf_env)
^

SUBROUTINEscf_env_release(scf_env)
^

SUBROUTINEscf_env_retain(scf_env)
^

TYPE :: floating_basis_type
^

TYPE :: qs_outer_scf_type
^