mirror of
https://github.com/QuantumPackage/qp2.git
synced 2025-03-25 01:56:31 +01:00
Anthony Scemama
cebc19a601
* Changed native into SSE4.2 in gfortran.cfg * Fixed rm opam_installer * Fix configure * Improving scaling of pt2 with network * Router/dealer in qp_tunnel * Reduced size of qp2.png * Exclude temp files in tar * Introduce NO_CACHE in configure for daily test * Faster determinants in OCaml * We always give max 10k dets in qp_edit. Read-only if more * Fixed save_natorb * Fixing bug in qp_edit * Comments * Biblio (#61) * Biblio (#62) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * Checking number of electrons in MOs * Biblio (#64) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * 2 papers * Fixed 6-31G and quickstart (#65) * Fixed 6-31 basis sets * Bug in quickstart * Biblio (#66) * Bugfix (#67) * Fixing opam installation * Fixed 6-31 basis sets * Bug in quickstart * Use irpf90 v1.7.6 * Fix IRPF90 Path
134 lines
3.3 KiB
INI
134 lines
3.3 KiB
INI
[n_det_max]
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type: Det_number_max
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doc: Maximum number of determinants in the wave function
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interface: ezfio,provider,ocaml
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default: 1000000
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[n_det_print_wf]
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type: Det_number_max
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doc: Maximum number of determinants to be printed with the program print_wf
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interface: ezfio,provider,ocaml
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default: 10000
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[n_states]
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type: States_number
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doc: Number of states to consider
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interface: ezfio,provider,ocaml
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default: 1
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[read_wf]
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type: logical
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doc: If |true|, read the wave function from the |EZFIO| file
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interface: ezfio,provider,ocaml
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default: False
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[s2_eig]
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type: logical
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doc: Force the wave function to be an eigenfunction of |S^2|
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interface: ezfio,provider,ocaml
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default: True
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[weight_one_e_dm]
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type: integer
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doc: Weight used in the calculation of the one-electron density matrix. 0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi))
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interface: ezfio,provider,ocaml
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default: 1
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[weight_selection]
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type: integer
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doc: Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching
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interface: ezfio,provider,ocaml
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default: 2
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[threshold_generators]
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type: Threshold
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doc: Thresholds on generators (fraction of the square of the norm)
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interface: ezfio,provider,ocaml
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default: 0.999
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[n_int]
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interface: ezfio
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doc: Number of integers required to represent bitstrings (set in module :ref:`module_bitmask`)
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type: N_int_number
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[bit_kind]
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interface: ezfio
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doc: (set in module :ref:`module_bitmask`)
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type: Bit_kind
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[mo_label]
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interface: ezfio
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doc: Label of the |MOs| on which the determinants are expressed
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type: character*(64)
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[n_det]
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interface: ezfio
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doc: Number of determinants in the current wave function
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type: integer
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[n_det_qp_edit]
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interface: ezfio
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doc: Number of determinants to print in qp_edit
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type: integer
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interface: ezfio
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[psi_coef]
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interface: ezfio
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doc: Coefficients of the wave function
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type: double precision
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size: (determinants.n_det,determinants.n_states)
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[psi_det]
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interface: ezfio
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doc: Determinants of the variational space
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type: integer*8
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size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det)
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[psi_coef_qp_edit]
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interface: ezfio
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doc: Coefficients of the wave function
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type: double precision
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size: (determinants.n_det_qp_edit,determinants.n_states)
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[psi_det_qp_edit]
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interface: ezfio
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doc: Determinants of the variational space
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type: integer*8
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size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det_qp_edit)
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[expected_s2]
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interface: ezfio
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doc: Expected value of |S^2|
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type: double precision
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[target_energy]
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interface: ezfio,provider,ocaml
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doc: Energy that should be obtained when truncating the wave function (optional)
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type: Energy
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default: 0.
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[state_average_weight]
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type: double precision
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doc: Weight of the states in state-average calculations.
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interface: ezfio
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size: (determinants.n_states)
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[selection_factor]
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type: double precision
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doc: f such that the number of determinants to add is f * N_det * sqrt(N_states)
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interface: ezfio,provider,ocaml
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default: 1.
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[thresh_sym]
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type: Threshold
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doc: Thresholds to check if a determinant is connected with HF
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interface: ezfio,provider,ocaml
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default: 1.e-15
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[pseudo_sym]
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type: logical
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doc: If |true|, discard any Slater determinants with an interaction smaller than thresh_sym with HF.
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interface: ezfio,provider,ocaml
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default: False
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