qp2/src/casscf/EZFIO.cfg

[energy]
type: double precision
doc: Calculated Selected |FCI| energy
interface: ezfio
size: (determinants.n_states)

[energy_pt2]
type: double precision
doc: Calculated |FCI| energy + |PT2|
interface: ezfio
size: (determinants.n_states)

[cisd_guess]
type: logical
doc: If true, the CASSCF starts with a CISD wave function
interface: ezfio,provider,ocaml
default: True
CAS-CI works 2019-06-24 15:37:09 +02:00			`[energy]`
			`type: double precision`
			`doc: Calculated Selected \|FCI\| energy`
			`interface: ezfio`
			`size: (determinants.n_states)`

			`[energy_pt2]`
			`type: double precision`
			`doc: Calculated \|FCI\| energy + \|PT2\|`
			`interface: ezfio`
			`size: (determinants.n_states)`

improvement in casscf with CISD, CISDTQ and so on 2019-07-04 00:40:02 +02:00			`[cisd_guess]`
			`type: logical`
			`doc: If true, the CASSCF starts with a CISD wave function`
			`interface: ezfio,provider,ocaml`
			`default: True`

CAS-CI works 2019-06-24 15:37:09 +02:00