mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-05 05:33:52 +01:00
196 lines
4.5 KiB
INI
196 lines
4.5 KiB
INI
|
|
[j2e_type]
|
|
type: character*(32)
|
|
doc: type of the 2e-Jastrow: [ None | Mu | Mu_Nu | Mur | Boys | Boys_Handy | Qmckl ]
|
|
interface: ezfio,provider,ocaml
|
|
default: Mu
|
|
|
|
[j1e_type]
|
|
type: character*(32)
|
|
doc: type of the 1e-Jastrow: [ None | Gauss | Charge_Harmonizer | Charge_Harmonizer_AO ]
|
|
interface: ezfio,provider,ocaml
|
|
default: None
|
|
|
|
[env_type]
|
|
type: character*(32)
|
|
doc: type of envelop for Jastrow: [ None | Prod_Gauss | Sum_Gauss | Sum_Slat | Sum_Quartic ]
|
|
interface: ezfio, provider, ocaml
|
|
default: Sum_Gauss
|
|
|
|
[jast_qmckl_type_nucl_num]
|
|
doc: Number of different nuclei types in QMCkl jastrow
|
|
type: integer
|
|
interface: ezfio, provider
|
|
|
|
[jast_qmckl_type_nucl_vector]
|
|
doc: Nucleus type in QMCkl jastrow
|
|
type: integer
|
|
size: (nuclei.nucl_num)
|
|
interface: ezfio, provider
|
|
|
|
[jast_qmckl_rescale_ee]
|
|
doc: Rescaling factor for electron-electron in QMCkl Jastrow
|
|
type: double precision
|
|
interface: ezfio, provider
|
|
|
|
[jast_qmckl_rescale_en]
|
|
doc: Rescaling factor for electron-nucleus in QMCkl Jastrow
|
|
type: double precision
|
|
size: (jastrow.jast_qmckl_type_nucl_num)
|
|
interface: ezfio, provider
|
|
|
|
[jast_qmckl_aord_num]
|
|
doc: Order of polynomials in e-n parameters of QMCkl jastrow
|
|
type: integer
|
|
interface: ezfio, provider
|
|
|
|
[jast_qmckl_bord_num]
|
|
doc: Order of polynomials in e-e parameters of QMCkl jastrow
|
|
type: integer
|
|
interface: ezfio, provider
|
|
|
|
[jast_qmckl_cord_num]
|
|
doc: Order of polynomials in e-e-n parameters of QMCkl jastrow
|
|
type: integer
|
|
interface: ezfio, provider
|
|
|
|
[jast_qmckl_c_vector_size]
|
|
doc: Number of parameters for c_vector
|
|
type: integer
|
|
interface: ezfio, provider
|
|
|
|
[jast_qmckl_a_vector]
|
|
doc: electron-nucleus parameters in QMCkl Jastrow
|
|
type: double precision
|
|
size: (jastrow.jast_qmckl_type_nucl_num*jastrow.jast_qmckl_aord_num+jastrow.jast_qmckl_type_nucl_num)
|
|
interface: ezfio, provider
|
|
|
|
[jast_qmckl_b_vector]
|
|
doc: electron-electron parameters in QMCkl Jastrow
|
|
type: double precision
|
|
size: (jastrow.jast_qmckl_bord_num+1)
|
|
interface: ezfio, provider
|
|
|
|
[jast_qmckl_c_vector]
|
|
doc: electron-electron-nucleus parameters in QMCkl Jastrow
|
|
type: double precision
|
|
size: (jastrow.jast_qmckl_c_vector_size)
|
|
interface: ezfio, provider
|
|
|
|
[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: (jastrow.j1e_size,nuclei.nucl_num)
|
|
|
|
[j1e_coef_ao]
|
|
type: double precision
|
|
doc: coefficients of the 1-electrob Jastrow in AOs
|
|
interface: ezfio
|
|
size: (ao_basis.ao_num)
|
|
|
|
[j1e_coef_ao2]
|
|
type: double precision
|
|
doc: coefficients of the 1-electron Jastrow in AOsxAOs
|
|
interface: ezfio
|
|
size: (ao_basis.ao_num,ao_basis.ao_num)
|
|
|
|
[j1e_coef_ao3]
|
|
type: double precision
|
|
doc: coefficients of the 1-electron Jastrow in AOsxAOs
|
|
interface: ezfio
|
|
size: (ao_basis.ao_num,3)
|
|
|
|
[j1e_expo]
|
|
type: double precision
|
|
doc: exponenets of functions in 1e-Jastrow
|
|
interface: ezfio
|
|
size: (jastrow.j1e_size,nuclei.nucl_num)
|
|
|
|
[env_expo]
|
|
type: double precision
|
|
doc: exponents of the envelop for Jastrow
|
|
interface: ezfio
|
|
size: (nuclei.nucl_num)
|
|
|
|
[env_coef]
|
|
type: double precision
|
|
doc: coefficients of the envelop for 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
|
|
|
|
[a_boys]
|
|
type: double precision
|
|
doc: cutting of the interaction in the range separated model
|
|
interface: ezfio,provider,ocaml
|
|
default: 1.0
|
|
ezfio_name: a_boys
|
|
|
|
[nu_erf]
|
|
type: double precision
|
|
doc: e-e correlation in the core
|
|
interface: ezfio,provider,ocaml
|
|
default: 1.0
|
|
ezfio_name: nu_erf
|
|
|
|
[jBH_size]
|
|
type: integer
|
|
doc: number of terms per atom in Boys-Handy-Jastrow
|
|
interface: ezfio,provider,ocaml
|
|
default: 1
|
|
|
|
[jBH_c]
|
|
type: double precision
|
|
doc: coefficients of terms in Boys-Handy-Jastrow
|
|
interface: ezfio
|
|
size: (jastrow.jBH_size,nuclei.nucl_num)
|
|
|
|
[jBH_m]
|
|
type: integer
|
|
doc: powers of terms in Boys-Handy-Jastrow
|
|
interface: ezfio
|
|
size: (jastrow.jBH_size,nuclei.nucl_num)
|
|
|
|
[jBH_n]
|
|
type: integer
|
|
doc: powers of terms in Boys-Handy-Jastrow
|
|
interface: ezfio
|
|
size: (jastrow.jBH_size,nuclei.nucl_num)
|
|
|
|
[jBH_o]
|
|
type: integer
|
|
doc: powers of terms in Boys-Handy-Jastrow
|
|
interface: ezfio
|
|
size: (jastrow.jBH_size,nuclei.nucl_num)
|
|
|
|
[jBH_ee]
|
|
type: double precision
|
|
doc: parameters of e-e terms in Boys-Handy-Jastrow
|
|
interface: ezfio
|
|
size: (nuclei.nucl_num)
|
|
|
|
[jBH_en]
|
|
type: double precision
|
|
doc: parameters of e-n terms in Boys-Handy-Jastrow
|
|
interface: ezfio
|
|
size: (nuclei.nucl_num)
|
|
|