mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 06:53:38 +01:00
196 lines
4.5 KiB
INI
196 lines
4.5 KiB
INI
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[j2e_type]
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type: character*(32)
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doc: type of the 2e-Jastrow: [ None | Mu | Mu_Nu | Mur | Boys | Boys_Handy | Qmckl ]
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interface: ezfio,provider,ocaml
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default: Mu
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[j1e_type]
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type: character*(32)
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doc: type of the 1e-Jastrow: [ None | Gauss | Charge_Harmonizer | Charge_Harmonizer_AO ]
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interface: ezfio,provider,ocaml
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default: None
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[env_type]
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type: character*(32)
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doc: type of envelop for Jastrow: [ None | Prod_Gauss | Sum_Gauss | Sum_Slat | Sum_Quartic ]
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interface: ezfio, provider, ocaml
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default: Sum_Gauss
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[jast_qmckl_type_nucl_num]
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doc: Number of different nuclei types in QMCkl jastrow
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type: integer
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interface: ezfio, provider
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[jast_qmckl_type_nucl_vector]
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doc: Nucleus type in QMCkl jastrow
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type: integer
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size: (nuclei.nucl_num)
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interface: ezfio, provider
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[jast_qmckl_rescale_ee]
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doc: Rescaling factor for electron-electron in QMCkl Jastrow
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type: double precision
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interface: ezfio, provider
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[jast_qmckl_rescale_en]
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doc: Rescaling factor for electron-nucleus in QMCkl Jastrow
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type: double precision
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size: (jastrow.jast_qmckl_type_nucl_num)
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interface: ezfio, provider
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[jast_qmckl_aord_num]
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doc: Order of polynomials in e-n parameters of QMCkl jastrow
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type: integer
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interface: ezfio, provider
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[jast_qmckl_bord_num]
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doc: Order of polynomials in e-e parameters of QMCkl jastrow
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type: integer
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interface: ezfio, provider
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[jast_qmckl_cord_num]
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doc: Order of polynomials in e-e-n parameters of QMCkl jastrow
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type: integer
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interface: ezfio, provider
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[jast_qmckl_c_vector_size]
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doc: Number of parameters for c_vector
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type: integer
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interface: ezfio, provider
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[jast_qmckl_a_vector]
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doc: electron-nucleus parameters in QMCkl Jastrow
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type: double precision
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size: (jastrow.jast_qmckl_type_nucl_num*jastrow.jast_qmckl_aord_num+jastrow.jast_qmckl_type_nucl_num)
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interface: ezfio, provider
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[jast_qmckl_b_vector]
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doc: electron-electron parameters in QMCkl Jastrow
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type: double precision
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size: (jastrow.jast_qmckl_bord_num+1)
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interface: ezfio, provider
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[jast_qmckl_c_vector]
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doc: electron-electron-nucleus parameters in QMCkl Jastrow
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type: double precision
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size: (jastrow.jast_qmckl_c_vector_size)
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interface: ezfio, provider
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[j1e_size]
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type: integer
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doc: number of functions per atom in 1e-Jastrow
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interface: ezfio,provider,ocaml
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default: 1
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[j1e_coef]
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type: double precision
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doc: linear coef of functions in 1e-Jastrow
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interface: ezfio
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size: (jastrow.j1e_size,nuclei.nucl_num)
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[j1e_coef_ao]
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type: double precision
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doc: coefficients of the 1-electrob Jastrow in AOs
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interface: ezfio
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size: (ao_basis.ao_num)
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[j1e_coef_ao2]
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type: double precision
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doc: coefficients of the 1-electron Jastrow in AOsxAOs
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interface: ezfio
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size: (ao_basis.ao_num,ao_basis.ao_num)
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[j1e_coef_ao3]
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type: double precision
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doc: coefficients of the 1-electron Jastrow in AOsxAOs
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interface: ezfio
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size: (ao_basis.ao_num,3)
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[j1e_expo]
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type: double precision
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doc: exponenets of functions in 1e-Jastrow
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interface: ezfio
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size: (jastrow.j1e_size,nuclei.nucl_num)
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[env_expo]
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type: double precision
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doc: exponents of the envelop for Jastrow
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interface: ezfio
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size: (nuclei.nucl_num)
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[env_coef]
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type: double precision
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doc: coefficients of the envelop for Jastrow
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interface: ezfio
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size: (nuclei.nucl_num)
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[murho_type]
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type: integer
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doc: type of mu(rho) Jastrow
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interface: ezfio, provider, ocaml
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default: 0
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[ng_fit_jast]
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type: integer
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doc: nb of Gaussians used to fit Jastrow fcts
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interface: ezfio,provider,ocaml
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default: 20
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[a_boys]
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type: double precision
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doc: cutting of the interaction in the range separated model
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interface: ezfio,provider,ocaml
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default: 1.0
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ezfio_name: a_boys
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[nu_erf]
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type: double precision
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doc: e-e correlation in the core
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interface: ezfio,provider,ocaml
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default: 1.0
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ezfio_name: nu_erf
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[jBH_size]
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type: integer
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doc: number of terms per atom in Boys-Handy-Jastrow
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interface: ezfio,provider,ocaml
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default: 1
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[jBH_c]
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type: double precision
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doc: coefficients of terms in Boys-Handy-Jastrow
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interface: ezfio
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size: (jastrow.jBH_size,nuclei.nucl_num)
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[jBH_m]
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type: integer
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doc: powers of terms in Boys-Handy-Jastrow
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interface: ezfio
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size: (jastrow.jBH_size,nuclei.nucl_num)
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[jBH_n]
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type: integer
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doc: powers of terms in Boys-Handy-Jastrow
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interface: ezfio
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size: (jastrow.jBH_size,nuclei.nucl_num)
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[jBH_o]
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type: integer
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doc: powers of terms in Boys-Handy-Jastrow
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interface: ezfio
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size: (jastrow.jBH_size,nuclei.nucl_num)
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[jBH_ee]
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type: double precision
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doc: parameters of e-e terms in Boys-Handy-Jastrow
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interface: ezfio
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size: (nuclei.nucl_num)
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[jBH_en]
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type: double precision
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doc: parameters of e-n terms in Boys-Handy-Jastrow
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interface: ezfio
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size: (nuclei.nucl_num)
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