mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-26 15:12:19 +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
49 lines
1.2 KiB
INI
49 lines
1.2 KiB
INI
[threshold_davidson]
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type: Threshold
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doc: Thresholds of Davidson's algorithm
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interface: ezfio,provider,ocaml
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default: 1.e-10
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[n_states_diag]
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type: States_number
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doc: Number of states to consider during the Davdison diagonalization
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default: 4
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interface: ezfio,ocaml
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[davidson_sze_max]
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type: Strictly_positive_int
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doc: Number of micro-iterations before re-contracting
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default: 15
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interface: ezfio,provider,ocaml
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[state_following]
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type: logical
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doc: If |true|, the states are re-ordered to match the input states
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default: False
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interface: ezfio,provider,ocaml
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[disk_based_davidson]
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type: logical
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doc: If |true|, a memory-mapped file may be used to store the W and S2 vectors if not enough RAM is available
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default: True
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interface: ezfio,provider,ocaml
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[distributed_davidson]
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type: logical
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doc: If |true|, use the distributed algorithm
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default: True
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interface: ezfio,provider,ocaml
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[only_expected_s2]
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type: logical
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doc: If |true|, use filter out all vectors with bad |S^2| values
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default: True
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interface: ezfio,provider,ocaml
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[n_det_max_full]
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type: Det_number_max
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doc: Maximum number of determinants where |H| is fully diagonalized
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interface: ezfio,provider,ocaml
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default: 1000
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