qs_active_space_types::active_space_type Type Reference

Data Fields
integer	nelec_active = 0
integer	nelec_inactive = 0
integer	nelec_total = 0
integer, dimension(:, :), pointer	active_orbitals => NULL()
integer, dimension(:, :), pointer	inactive_orbitals => NULL()
integer	nmo_active = 0
integer	nmo_inactive = 0
integer	multiplicity = 0
integer	nspins = 0
logical	molecule = .FALSE.
integer	model = 0
real(kind=dp)	energy_total = 0.0_dp
real(kind=dp)	energy_ref = 0.0_dp
real(kind=dp)	energy_inactive = 0.0_dp
real(kind=dp)	energy_active = 0.0_dp
logical	do_scf_embedding = .FALSE.
logical	qcschema = .FALSE.
logical	fcidump = .FALSE.
character(len=default_path_length)	qcschema_filename = ''
type(eri_type)	eri = eri_type()
type(mo_set_type), dimension(:), pointer	mos_active => NULL()
type(mo_set_type), dimension(:), pointer	mos_inactive => NULL()
type(cp_fm_type), dimension(:), pointer	p_active => NULL()
type(cp_fm_type), dimension(:), pointer	ks_sub => NULL()
type(cp_fm_type), dimension(:), pointer	vxc_sub => NULL()
type(cp_fm_type), dimension(:), pointer	h_sub => NULL()
type(cp_fm_type), dimension(:), pointer	fock_sub => NULL()
type(dbcsr_p_type), dimension(:), pointer	pmat_inactive => NULL()

Detailed Description

Definition at line 78 of file qs_active_space_types.F.

Field Documentation

nelec_active

integer qs_active_space_types::active_space_type::nelec_active = 0

Definition at line 79 of file qs_active_space_types.F.

nelec_inactive

integer qs_active_space_types::active_space_type::nelec_inactive = 0

Definition at line 80 of file qs_active_space_types.F.

nelec_total

integer qs_active_space_types::active_space_type::nelec_total = 0

Definition at line 81 of file qs_active_space_types.F.

active_orbitals

integer, dimension(:, :), pointer qs_active_space_types::active_space_type::active_orbitals => NULL()

Definition at line 82 of file qs_active_space_types.F.

inactive_orbitals

integer, dimension(:, :), pointer qs_active_space_types::active_space_type::inactive_orbitals => NULL()

Definition at line 83 of file qs_active_space_types.F.

nmo_active

integer qs_active_space_types::active_space_type::nmo_active = 0

Definition at line 84 of file qs_active_space_types.F.

nmo_inactive

integer qs_active_space_types::active_space_type::nmo_inactive = 0

Definition at line 85 of file qs_active_space_types.F.

multiplicity

integer qs_active_space_types::active_space_type::multiplicity = 0

Definition at line 86 of file qs_active_space_types.F.

nspins

integer qs_active_space_types::active_space_type::nspins = 0

Definition at line 87 of file qs_active_space_types.F.

molecule

logical qs_active_space_types::active_space_type::molecule = .FALSE.

Definition at line 88 of file qs_active_space_types.F.

model

integer qs_active_space_types::active_space_type::model = 0

Definition at line 89 of file qs_active_space_types.F.

energy_total

real(kind=dp) qs_active_space_types::active_space_type::energy_total = 0.0_dp

Definition at line 90 of file qs_active_space_types.F.

energy_ref

real(kind=dp) qs_active_space_types::active_space_type::energy_ref = 0.0_dp

Definition at line 91 of file qs_active_space_types.F.

energy_inactive

real(kind=dp) qs_active_space_types::active_space_type::energy_inactive = 0.0_dp

Definition at line 92 of file qs_active_space_types.F.

energy_active

real(kind=dp) qs_active_space_types::active_space_type::energy_active = 0.0_dp

Definition at line 93 of file qs_active_space_types.F.

do_scf_embedding

logical qs_active_space_types::active_space_type::do_scf_embedding = .FALSE.

Definition at line 94 of file qs_active_space_types.F.

qcschema

logical qs_active_space_types::active_space_type::qcschema = .FALSE.

Definition at line 95 of file qs_active_space_types.F.

fcidump

logical qs_active_space_types::active_space_type::fcidump = .FALSE.

Definition at line 96 of file qs_active_space_types.F.

qcschema_filename

character(len=default_path_length) qs_active_space_types::active_space_type::qcschema_filename = ''

Definition at line 97 of file qs_active_space_types.F.

eri

type(eri_type) qs_active_space_types::active_space_type::eri = eri_type()

Definition at line 98 of file qs_active_space_types.F.

mos_active

type(mo_set_type), dimension(:), pointer qs_active_space_types::active_space_type::mos_active => NULL()

Definition at line 99 of file qs_active_space_types.F.

mos_inactive

type(mo_set_type), dimension(:), pointer qs_active_space_types::active_space_type::mos_inactive => NULL()

Definition at line 100 of file qs_active_space_types.F.

p_active

type(cp_fm_type), dimension(:), pointer qs_active_space_types::active_space_type::p_active => NULL()

Definition at line 101 of file qs_active_space_types.F.

ks_sub

type(cp_fm_type), dimension(:), pointer qs_active_space_types::active_space_type::ks_sub => NULL()

Definition at line 102 of file qs_active_space_types.F.

vxc_sub

type(cp_fm_type), dimension(:), pointer qs_active_space_types::active_space_type::vxc_sub => NULL()

Definition at line 103 of file qs_active_space_types.F.

h_sub

type(cp_fm_type), dimension(:), pointer qs_active_space_types::active_space_type::h_sub => NULL()

Definition at line 104 of file qs_active_space_types.F.

fock_sub

type(cp_fm_type), dimension(:), pointer qs_active_space_types::active_space_type::fock_sub => NULL()

Definition at line 105 of file qs_active_space_types.F.

pmat_inactive

type(dbcsr_p_type), dimension(:), pointer qs_active_space_types::active_space_type::pmat_inactive => NULL()

Definition at line 106 of file qs_active_space_types.F.

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

• qs_active_space_types.F