Data Fields
type(qs_outer_scf_type)	outer_scf

integer	iter_count

integer	cholesky_method

integer	nelectron

integer	method

integer	mixing_method

integer	nskip_mixing

real(kind=dp)	iter_param

real(kind=dp)	iter_delta

real(kind=dp)	p_mix_alpha

real(kind=dp)	sum_zeff_corr

character(len=15)	iter_method

complex(kind=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_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), dimension(:), pointer	qs_ot_env

type(qs_diis_buffer_type), pointer	scf_diis_buffer

type(subspace_env_type), pointer	subspace_env

type(davidson_type), dimension(:), pointer	block_davidson_env

type(fb_env_obj)	filter_matrix_env

type(floating_basis_type)	floating_basis

type(cp_fm_type), dimension(:), pointer	mom_ref_mo_coeff
	reference molecular orbitals for the maximum overlap method

type(cp_fm_type), dimension(:), pointer	mom_overlap
	MOM-related work matrices.

type(cp_fm_type), dimension(:), pointer	mom_s_mo_coeff

Detailed Description

Definition at line 95 of file qs_scf_types.F.

Field Documentation

◆ outer_scf

type(qs_outer_scf_type) qs_scf_types::qs_scf_env_type::outer_scf

Definition at line 96 of file qs_scf_types.F.

◆ iter_count

integer qs_scf_types::qs_scf_env_type::iter_count

Definition at line 97 of file qs_scf_types.F.

◆ cholesky_method

integer qs_scf_types::qs_scf_env_type::cholesky_method

Definition at line 98 of file qs_scf_types.F.

◆ nelectron

integer qs_scf_types::qs_scf_env_type::nelectron

Definition at line 98 of file qs_scf_types.F.

◆ method

integer qs_scf_types::qs_scf_env_type::method

Definition at line 98 of file qs_scf_types.F.

◆ mixing_method

integer qs_scf_types::qs_scf_env_type::mixing_method

Definition at line 98 of file qs_scf_types.F.

◆ nskip_mixing

integer qs_scf_types::qs_scf_env_type::nskip_mixing

Definition at line 98 of file qs_scf_types.F.

◆ iter_param

real(kind=dp) qs_scf_types::qs_scf_env_type::iter_param

Definition at line 99 of file qs_scf_types.F.

◆ iter_delta

real(kind=dp) qs_scf_types::qs_scf_env_type::iter_delta

Definition at line 99 of file qs_scf_types.F.

◆ p_mix_alpha

real(kind=dp) qs_scf_types::qs_scf_env_type::p_mix_alpha

Definition at line 99 of file qs_scf_types.F.

◆ sum_zeff_corr

real(kind=dp) qs_scf_types::qs_scf_env_type::sum_zeff_corr

Definition at line 99 of file qs_scf_types.F.

◆ iter_method

character(len=15) qs_scf_types::qs_scf_env_type::iter_method

Definition at line 100 of file qs_scf_types.F.

◆ cc_buffer

complex(kind=dp), dimension(:, :, :), pointer qs_scf_types::qs_scf_env_type::cc_buffer

Definition at line 101 of file qs_scf_types.F.

◆ print_iter_line

logical qs_scf_types::qs_scf_env_type::print_iter_line

Definition at line 102 of file qs_scf_types.F.

◆ skip_mixing

logical qs_scf_types::qs_scf_env_type::skip_mixing

Definition at line 102 of file qs_scf_types.F.

◆ skip_diis

logical qs_scf_types::qs_scf_env_type::skip_diis

Definition at line 102 of file qs_scf_types.F.

◆ needs_ortho

logical qs_scf_types::qs_scf_env_type::needs_ortho

Definition at line 102 of file qs_scf_types.F.

◆ mixing_store

type(mixing_storage_type), pointer qs_scf_types::qs_scf_env_type::mixing_store

Definition at line 103 of file qs_scf_types.F.

◆ scf_work1

type(cp_fm_type), dimension(:), pointer qs_scf_types::qs_scf_env_type::scf_work1

Definition at line 104 of file qs_scf_types.F.

◆ scf_work2

type(cp_fm_type), pointer qs_scf_types::qs_scf_env_type::scf_work2

Definition at line 105 of file qs_scf_types.F.

◆ ortho

type(cp_fm_type), pointer qs_scf_types::qs_scf_env_type::ortho

Definition at line 105 of file qs_scf_types.F.

◆ ortho_m1

type(cp_fm_type), pointer qs_scf_types::qs_scf_env_type::ortho_m1

Definition at line 105 of file qs_scf_types.F.

◆ s_half

type(cp_fm_type), pointer qs_scf_types::qs_scf_env_type::s_half

Definition at line 105 of file qs_scf_types.F.

◆ s_minus_one

type(cp_fm_type), pointer qs_scf_types::qs_scf_env_type::s_minus_one

Definition at line 105 of file qs_scf_types.F.

◆ krylov_space

type(krylov_space_type), pointer qs_scf_types::qs_scf_env_type::krylov_space

Definition at line 106 of file qs_scf_types.F.

◆ p_delta

type(dbcsr_p_type), dimension(:, :), pointer qs_scf_types::qs_scf_env_type::p_delta

Definition at line 107 of file qs_scf_types.F.

◆ p_mix_new

type(dbcsr_p_type), dimension(:, :), pointer qs_scf_types::qs_scf_env_type::p_mix_new

Definition at line 107 of file qs_scf_types.F.

◆ ortho_dbcsr

type(dbcsr_type), pointer qs_scf_types::qs_scf_env_type::ortho_dbcsr

Definition at line 108 of file qs_scf_types.F.

◆ buf1_dbcsr

type(dbcsr_type), pointer qs_scf_types::qs_scf_env_type::buf1_dbcsr

Definition at line 108 of file qs_scf_types.F.

◆ buf2_dbcsr

type(dbcsr_type), pointer qs_scf_types::qs_scf_env_type::buf2_dbcsr

Definition at line 108 of file qs_scf_types.F.

◆ ot_preconditioner

type(preconditioner_p_type), dimension(:), pointer qs_scf_types::qs_scf_env_type::ot_preconditioner

Definition at line 109 of file qs_scf_types.F.

◆ qs_ot_env

type(qs_ot_type), dimension(:), pointer qs_scf_types::qs_scf_env_type::qs_ot_env

Definition at line 110 of file qs_scf_types.F.

◆ scf_diis_buffer

type(qs_diis_buffer_type), pointer qs_scf_types::qs_scf_env_type::scf_diis_buffer

Definition at line 111 of file qs_scf_types.F.

◆ subspace_env

type(subspace_env_type), pointer qs_scf_types::qs_scf_env_type::subspace_env

Definition at line 112 of file qs_scf_types.F.

◆ block_davidson_env

type(davidson_type), dimension(:), pointer qs_scf_types::qs_scf_env_type::block_davidson_env

Definition at line 113 of file qs_scf_types.F.

◆ filter_matrix_env

type(fb_env_obj) qs_scf_types::qs_scf_env_type::filter_matrix_env

Definition at line 114 of file qs_scf_types.F.

◆ floating_basis

type(floating_basis_type) qs_scf_types::qs_scf_env_type::floating_basis

Definition at line 115 of file qs_scf_types.F.

◆ mom_ref_mo_coeff

type(cp_fm_type), dimension(:), pointer qs_scf_types::qs_scf_env_type::mom_ref_mo_coeff

reference molecular orbitals for the maximum overlap method

Definition at line 117 of file qs_scf_types.F.

◆ mom_overlap

type(cp_fm_type), dimension(:), pointer qs_scf_types::qs_scf_env_type::mom_overlap

MOM-related work matrices.

Definition at line 119 of file qs_scf_types.F.

◆ mom_s_mo_coeff

type(cp_fm_type), dimension(:), pointer qs_scf_types::qs_scf_env_type::mom_s_mo_coeff

Definition at line 119 of file qs_scf_types.F.

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

qs_scf_types.F

Data Fields

Detailed Description

Field Documentation

◆ outer_scf

◆ iter_count

◆ cholesky_method

◆ nelectron

◆ method

◆ mixing_method

◆ nskip_mixing

◆ iter_param

◆ iter_delta

◆ p_mix_alpha

◆ sum_zeff_corr

◆ iter_method

◆ cc_buffer

◆ print_iter_line

◆ skip_mixing

◆ skip_diis

◆ needs_ortho

◆ mixing_store

◆ scf_work1

◆ scf_work2

◆ ortho

◆ ortho_m1

◆ s_half

◆ s_minus_one

◆ krylov_space

◆ p_delta

◆ p_mix_new

◆ ortho_dbcsr

◆ buf1_dbcsr

◆ buf2_dbcsr

◆ ot_preconditioner

◆ qs_ot_env

◆ scf_diis_buffer

◆ subspace_env

◆ block_davidson_env

◆ filter_matrix_env

◆ floating_basis

◆ mom_ref_mo_coeff

◆ mom_overlap

◆ mom_s_mo_coeff