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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-09 17:33:05 +02:00
qp2/plugins/local/jastrow/EZFIO.cfg
2024-02-15 20:37:56 +01:00

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)