mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-26 23:22:24 +02:00
49e9488f62
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison
92 lines
2.1 KiB
INI
92 lines
2.1 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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[used_weight]
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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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[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: 0.99
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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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[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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[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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