Ground state molecular orbitals. More...

Data Fields
type(cp_fm_type), pointer	mos_occ
	occupied MOs stored in a matrix form [nao x nmo_occ]

type(cp_fm_type), pointer	mos_virt
	virtual MOs stored in a matrix form [nao x nmo_virt]

type(cp_fm_type), pointer	evals_occ_matrix
	negated occupied orbital energy matrix [nmo_occ x nmo_occ]: - mos_occ^T * KS * mos_occ . Allocated when orbital energy correction is in use, otherwise it is just a diagonal matrix with 'evals_occ' on its diagonal

real(kind=dp), dimension(:), allocatable	evals_occ
	(non-corrected) occupied orbital energies

real(kind=dp), dimension(:), allocatable	evals_virt
	(non-corrected) virtual orbital energies

real(kind=dp), dimension(:), allocatable	phases_occ
	phase of occupied MOs; +1.0 – positive, -1.0 – negative; it is mainly needed to make the restart file transferable

real(kind=dp), dimension(:), allocatable	phases_virt

Detailed Description

Ground state molecular orbitals.

History

06.2016 created [Sergey Chulkov]

Definition at line 86 of file qs_tddfpt2_types.F.

Field Documentation

◆ mos_occ

type(cp_fm_type), pointer qs_tddfpt2_types::tddfpt_ground_state_mos::mos_occ

occupied MOs stored in a matrix form [nao x nmo_occ]

Definition at line 88 of file qs_tddfpt2_types.F.

◆ mos_virt

type(cp_fm_type), pointer qs_tddfpt2_types::tddfpt_ground_state_mos::mos_virt

virtual MOs stored in a matrix form [nao x nmo_virt]

Definition at line 90 of file qs_tddfpt2_types.F.

◆ evals_occ_matrix

type(cp_fm_type), pointer qs_tddfpt2_types::tddfpt_ground_state_mos::evals_occ_matrix

negated occupied orbital energy matrix [nmo_occ x nmo_occ]: - mos_occ^T * KS * mos_occ . Allocated when orbital energy correction is in use, otherwise it is just a diagonal matrix with 'evals_occ' on its diagonal

Definition at line 94 of file qs_tddfpt2_types.F.

◆ evals_occ

real(kind=dp), dimension(:), allocatable qs_tddfpt2_types::tddfpt_ground_state_mos::evals_occ

(non-corrected) occupied orbital energies

Definition at line 96 of file qs_tddfpt2_types.F.

◆ evals_virt

real(kind=dp), dimension(:), allocatable qs_tddfpt2_types::tddfpt_ground_state_mos::evals_virt

(non-corrected) virtual orbital energies

Definition at line 98 of file qs_tddfpt2_types.F.

◆ phases_occ

real(kind=dp), dimension(:), allocatable qs_tddfpt2_types::tddfpt_ground_state_mos::phases_occ

phase of occupied MOs; +1.0 – positive, -1.0 – negative; it is mainly needed to make the restart file transferable

Definition at line 101 of file qs_tddfpt2_types.F.

◆ phases_virt

real(kind=dp), dimension(:), allocatable qs_tddfpt2_types::tddfpt_ground_state_mos::phases_virt

Definition at line 102 of file qs_tddfpt2_types.F.

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

qs_tddfpt2_types.F

Data Fields