(git:c5411e0)
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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 |
Ground state molecular orbitals.
Definition at line 86 of file qs_tddfpt2_types.F.
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.
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.
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.
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.
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.
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.
real(kind=dp), dimension(:), allocatable qs_tddfpt2_types::tddfpt_ground_state_mos::phases_virt |
Definition at line 102 of file qs_tddfpt2_types.F.