qs_scf_types::krylov_space_type Type Reference

wrapper for temporary and cached objects used in the scf iteration More...

Data Fields
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_type), dimension(:), pointer	v_mat
type(cp_fm_type), dimension(:), pointer	mo_conv
type(cp_fm_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_type), dimension(:), pointer	c_vec
type(cp_fm_type), dimension(:), pointer	chc_mat

Detailed Description

wrapper for temporary and cached objects used in the scf iteration

History

02.2003 created [fawzi]

Author

fawzi

Definition at line 70 of file qs_scf_types.F.

Field Documentation

nkrylov

integer qs_scf_types::krylov_space_type::nkrylov

Definition at line 71 of file qs_scf_types.F.

nblock

integer qs_scf_types::krylov_space_type::nblock

Definition at line 71 of file qs_scf_types.F.

nmo_conv

integer qs_scf_types::krylov_space_type::nmo_conv

Definition at line 71 of file qs_scf_types.F.

nmo_nc

integer qs_scf_types::krylov_space_type::nmo_nc

Definition at line 71 of file qs_scf_types.F.

max_iter

integer qs_scf_types::krylov_space_type::max_iter

Definition at line 71 of file qs_scf_types.F.

always_check_conv

logical qs_scf_types::krylov_space_type::always_check_conv

Definition at line 72 of file qs_scf_types.F.

eps_std_diag

real(dp) qs_scf_types::krylov_space_type::eps_std_diag

Definition at line 73 of file qs_scf_types.F.

eps_conv

real(dp) qs_scf_types::krylov_space_type::eps_conv

Definition at line 73 of file qs_scf_types.F.

eps_adapt

real(dp) qs_scf_types::krylov_space_type::eps_adapt

Definition at line 73 of file qs_scf_types.F.

max_res_norm

real(dp) qs_scf_types::krylov_space_type::max_res_norm

Definition at line 73 of file qs_scf_types.F.

min_res_norm

real(dp) qs_scf_types::krylov_space_type::min_res_norm

Definition at line 73 of file qs_scf_types.F.

c_eval

real(dp), dimension(:), pointer qs_scf_types::krylov_space_type::c_eval

Definition at line 74 of file qs_scf_types.F.

t_eval

real(dp), dimension(:), pointer qs_scf_types::krylov_space_type::t_eval

Definition at line 74 of file qs_scf_types.F.

v_mat

type(cp_fm_type), dimension(:), pointer qs_scf_types::krylov_space_type::v_mat

Definition at line 75 of file qs_scf_types.F.

mo_conv

type(cp_fm_type), dimension(:), pointer qs_scf_types::krylov_space_type::mo_conv

Definition at line 75 of file qs_scf_types.F.

mo_refine

type(cp_fm_type), dimension(:), pointer qs_scf_types::krylov_space_type::mo_refine

Definition at line 75 of file qs_scf_types.F.

tmp_mat

type(cp_fm_type), pointer qs_scf_types::krylov_space_type::tmp_mat

Definition at line 76 of file qs_scf_types.F.

block1_mat

type(cp_fm_type), pointer qs_scf_types::krylov_space_type::block1_mat

Definition at line 78 of file qs_scf_types.F.

block2_mat

type(cp_fm_type), pointer qs_scf_types::krylov_space_type::block2_mat

Definition at line 78 of file qs_scf_types.F.

block3_mat

type(cp_fm_type), pointer qs_scf_types::krylov_space_type::block3_mat

Definition at line 78 of file qs_scf_types.F.

block4_mat

type(cp_fm_type), pointer qs_scf_types::krylov_space_type::block4_mat

Definition at line 78 of file qs_scf_types.F.

block5_mat

type(cp_fm_type), pointer qs_scf_types::krylov_space_type::block5_mat

Definition at line 78 of file qs_scf_types.F.

c_vec

type(cp_fm_type), dimension(:), pointer qs_scf_types::krylov_space_type::c_vec

Definition at line 79 of file qs_scf_types.F.

chc_mat

type(cp_fm_type), dimension(:), pointer qs_scf_types::krylov_space_type::chc_mat

Definition at line 79 of file qs_scf_types.F.

---

The documentation for this type was generated from the following file:

• qs_scf_types.F