quantum_package/plugins/Hartree_Fock/EZFIO.cfg

[max_dim_diis]
type: integer
doc: Maximum size of the DIIS extrapolation procedure
interface: ezfio,provider,ocaml
default: 15

[threshold_diis]
type: Threshold
doc: Threshold on the convergence of the DIIS error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used.
interface: ezfio,provider,ocaml
default: 0.

[thresh_scf]
type: Threshold
doc: Threshold on the convergence of the Hartree Fock energy. 
interface: ezfio,provider,ocaml
default: 1.e-10

[n_it_scf_max]
type: Strictly_positive_int
doc: Maximum number of SCF iterations
interface: ezfio,provider,ocaml
default: 500

[level_shift]
type: Positive_float
doc: Energy shift on the virtual MOs to improve SCF convergence
interface: ezfio,provider,ocaml
default: 0.1

[scf_algorithm]
type: character*(32)
doc: Type of SCF algorithm used. Possible choices are [ Simple | DIIS]
interface: ezfio,provider,ocaml
default: DIIS

[mo_guess_type]
type: MO_guess
doc: Initial MO guess. Can be [ Huckel | HCore ]
interface: ezfio,provider,ocaml
default: Huckel

[energy]
type: double precision
doc: Calculated HF energy
interface: ezfio

[no_oa_or_av_opt]
type: logical
doc: If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure
interface: ezfio,provider,ocaml
default: False
add DIIS algorithm for Roothaan-Hall SCF procedure 2017-03-29 22:21:46 +02:00			`[max_dim_diis]`
			`type: integer`
			`doc: Maximum size of the DIIS extrapolation procedure`
			`interface: ezfio,provider,ocaml`
			`default: 15`

			`[threshold_diis]`
			`type: Threshold`
Finalized DIIS 2017-06-02 23:53:44 +02:00			`doc: Threshold on the convergence of the DIIS error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used.`
add DIIS algorithm for Roothaan-Hall SCF procedure 2017-03-29 22:21:46 +02:00			`interface: ezfio,provider,ocaml`
Finalized DIIS 2017-06-02 23:53:44 +02:00			`default: 0.`
add DIIS algorithm for Roothaan-Hall SCF procedure 2017-03-29 22:21:46 +02:00
Move into plugins 2015-06-17 18:22:08 +02:00			`[thresh_scf]`
			`type: Threshold`
Finalized DIIS 2017-06-02 23:53:44 +02:00			`doc: Threshold on the convergence of the Hartree Fock energy.`
Update the EZFIO.cfg with the new keyword 2015-06-18 15:01:04 +02:00			`interface: ezfio,provider,ocaml`
Fixed SCF 2017-06-16 15:59:23 +02:00			`default: 1.e-10`
Move into plugins 2015-06-17 18:22:08 +02:00
			`[n_it_scf_max]`
			`type: Strictly_positive_int`
			`doc: Maximum number of SCF iterations`
Update the EZFIO.cfg with the new keyword 2015-06-18 15:01:04 +02:00			`interface: ezfio,provider,ocaml`
Cusp dressing almost OK 2017-06-16 15:35:52 +02:00			`default: 500`
Move into plugins 2015-06-17 18:22:08 +02:00
Added level shift in Hartree-Fock 2015-11-16 19:00:49 +01:00			`[level_shift]`
			`type: Positive_float`
Added Schwartz in AOs 2015-11-16 20:13:06 +01:00			`doc: Energy shift on the virtual MOs to improve SCF convergence`
Added level shift in Hartree-Fock 2015-11-16 19:00:49 +01:00			`interface: ezfio,provider,ocaml`
ao_to_mo is broken 2017-09-12 01:57:45 +02:00			`default: 0.1`
Added level shift in Hartree-Fock 2015-11-16 19:00:49 +01:00
add DIIS algorithm for Roothaan-Hall SCF procedure 2017-03-29 22:21:46 +02:00			`[scf_algorithm]`
			`type: character*(32)`
Finalized DIIS 2017-06-02 23:53:44 +02:00			`doc: Type of SCF algorithm used. Possible choices are [ Simple \| DIIS]`
add DIIS algorithm for Roothaan-Hall SCF procedure 2017-03-29 22:21:46 +02:00			`interface: ezfio,provider,ocaml`
Fixed for closed shells 2017-06-02 22:49:42 +02:00			`default: DIIS`
add DIIS algorithm for Roothaan-Hall SCF procedure 2017-03-29 22:21:46 +02:00
Move into plugins 2015-06-17 18:22:08 +02:00			`[mo_guess_type]`
			`type: MO_guess`
			`doc: Initial MO guess. Can be [ Huckel \| HCore ]`
Update the EZFIO.cfg with the new keyword 2015-06-18 15:01:04 +02:00			`interface: ezfio,provider,ocaml`
Move into plugins 2015-06-17 18:22:08 +02:00			`default: Huckel`

			`[energy]`
			`type: double precision`
			`doc: Calculated HF energy`
Update the EZFIO.cfg with the new keyword 2015-06-18 15:01:04 +02:00			`interface: ezfio`
added print_hcc and OVB plugin 2016-02-17 10:52:57 +01:00
			`[no_oa_or_av_opt]`
			`type: logical`
			`doc: If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure`
			`interface: ezfio,provider,ocaml`
			`default: False`