qs_mo_types::mo_set_type Type Reference

Data Fields
type(cp_fm_type), pointer	mo_coeff => NULL()
type(dbcsr_type), pointer	mo_coeff_b => NULL()
logical	use_mo_coeff_b = .FALSE.
integer	nmo = -1
integer	nao = -1
real(kind=dp), dimension(:), pointer	eigenvalues => NULL()
real(kind=dp), dimension(:), pointer	occupation_numbers => NULL()
real(kind=dp)	maxocc = -1
integer	nelectron = -1
real(kind=dp)	n_el_f = -1.0_dp
integer	homo = -1
integer	lfomo = -1
logical	uniform_occupation = .FALSE.
real(kind=dp)	kts = -1.0_dp
real(kind=dp)	mu = 0.0_dp
real(kind=dp)	flexible_electron_count = -1.0_dp

Detailed Description

Definition at line 46 of file qs_mo_types.F.

Field Documentation

mo_coeff

type(cp_fm_type), pointer qs_mo_types::mo_set_type::mo_coeff => NULL()

Definition at line 48 of file qs_mo_types.F.

mo_coeff_b

type(dbcsr_type), pointer qs_mo_types::mo_set_type::mo_coeff_b => NULL()

Definition at line 49 of file qs_mo_types.F.

use_mo_coeff_b

logical qs_mo_types::mo_set_type::use_mo_coeff_b = .FALSE.

Definition at line 51 of file qs_mo_types.F.

nmo

integer qs_mo_types::mo_set_type::nmo = -1

Definition at line 53 of file qs_mo_types.F.

nao

integer qs_mo_types::mo_set_type::nao = -1

Definition at line 55 of file qs_mo_types.F.

eigenvalues

real(kind=dp), dimension(:), pointer qs_mo_types::mo_set_type::eigenvalues => NULL()

Definition at line 57 of file qs_mo_types.F.

occupation_numbers

real(kind=dp), dimension(:), pointer qs_mo_types::mo_set_type::occupation_numbers => NULL()

Definition at line 57 of file qs_mo_types.F.

maxocc

real(kind=dp) qs_mo_types::mo_set_type::maxocc = -1

Definition at line 61 of file qs_mo_types.F.

nelectron

integer qs_mo_types::mo_set_type::nelectron = -1

Definition at line 63 of file qs_mo_types.F.

n_el_f

real(kind=dp) qs_mo_types::mo_set_type::n_el_f = -1.0_dp

Definition at line 64 of file qs_mo_types.F.

homo

integer qs_mo_types::mo_set_type::homo = -1

Definition at line 66 of file qs_mo_types.F.

lfomo

integer qs_mo_types::mo_set_type::lfomo = -1

Definition at line 68 of file qs_mo_types.F.

uniform_occupation

logical qs_mo_types::mo_set_type::uniform_occupation = .FALSE.

Definition at line 72 of file qs_mo_types.F.

kts

real(kind=dp) qs_mo_types::mo_set_type::kts = -1.0_dp

Definition at line 74 of file qs_mo_types.F.

mu

real(kind=dp) qs_mo_types::mo_set_type::mu = 0.0_dp

Definition at line 76 of file qs_mo_types.F.

flexible_electron_count

real(kind=dp) qs_mo_types::mo_set_type::flexible_electron_count = -1.0_dp

Definition at line 78 of file qs_mo_types.F.

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

• qs_mo_types.F