mirror of
https://github.com/QuantumPackage/qp2.git
synced 2025-01-14 13:46:21 +01:00
69 lines
1.4 KiB
INI
69 lines
1.4 KiB
INI
[mu_erf]
|
|
type: double precision
|
|
doc: cutting of the interaction in the range separated model
|
|
interface: ezfio,provider,ocaml
|
|
default: 0.5
|
|
ezfio_name: mu_erf
|
|
|
|
[j2e_type]
|
|
type: character*(32)
|
|
doc: type of the 2e-Jastrow: [ rs-dft | rs-dft-murho | champ ]
|
|
interface: ezfio,provider,ocaml
|
|
default: lin-fc-rs-dft
|
|
|
|
[j1e_type]
|
|
type: character*(32)
|
|
doc: type of the 1e-Jastrow: [ none | gauss ]
|
|
interface: ezfio,provider,ocaml
|
|
default: none
|
|
|
|
[j1e_size]
|
|
type: integer
|
|
doc: number of functions per atom in 1e-Jastrow
|
|
interface: ezfio,provider,ocaml
|
|
default: 1
|
|
|
|
[j1e_coef]
|
|
type: double precision
|
|
doc: linear coef of functions in 1e-Jastrow
|
|
interface: ezfio
|
|
size: (hamiltonian.j1e_size,nuclei.nucl_num)
|
|
|
|
[j1e_expo]
|
|
type: double precision
|
|
doc: exponenets of functions in 1e-Jastrow
|
|
interface: ezfio
|
|
size: (hamiltonian.j1e_size,nuclei.nucl_num)
|
|
|
|
[env_type]
|
|
type: character*(32)
|
|
doc: type of 1-body Jastrow: [ prod-gauss | sum-gauss | sum-slat | sum-quartic ]
|
|
interface: ezfio, provider, ocaml
|
|
default: sum-gauss
|
|
|
|
[env_expo]
|
|
type: double precision
|
|
doc: exponents of the 1-body Jastrow
|
|
interface: ezfio
|
|
size: (nuclei.nucl_num)
|
|
|
|
[env_coef]
|
|
type: double precision
|
|
doc: coefficients of the 1-body Jastrow
|
|
interface: ezfio
|
|
size: (nuclei.nucl_num)
|
|
|
|
[murho_type]
|
|
type: integer
|
|
doc: type of mu(rho) Jastrow
|
|
interface: ezfio, provider, ocaml
|
|
default: 0
|
|
|
|
[ng_fit_jast]
|
|
type: integer
|
|
doc: nb of Gaussians used to fit Jastrow fcts
|
|
interface: ezfio,provider,ocaml
|
|
default: 20
|
|
|
|
|