mirror of
https://github.com/LCPQ/quantum_package
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d186d59d40
* added becke_numerical_grid/example.irp.f * added exemples for determinants and bitmask * added density_for_dft, dft_keywords and data_energy_and_density * added dft_utils_one_body * added dft_utils_two_body and it compilates * added script_CIPSI_RSH.sh * rm slave_cipsi * rm slave_cipsi * added dft_utils_two_body which works * added scf_utils * added slater_rules_mono_bielec.irp.f * remove integrals_bielec_erf * hatree_fock is ok with scf_utils * added kohn_sham_range_separated * added kohn_sham * cleaning lengthy variables * split the erf integrals * added README.rst in hf and ks
63 lines
1.2 KiB
Plaintext
63 lines
1.2 KiB
Plaintext
# qp_module
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* Mettre les fichiers de test dans le directory source
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* Mettre le fichier LIB
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# Web/doc
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* Creer une page web pas trop degueu et la mettre ici : http://lcpq.github.io/quantum_package
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* Manu : README
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* data_energy_and_density
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* dft_keywords
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* dft_quantities_on_grid
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* dft_utils_one_body
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* dm_for_dft
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* integrals_erf
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* prendre des bouts du src/README.rst et en mettre partout
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# Exterieur
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* Molden format : http://cheminf.cmbi.ru.nl/molden/molden_format.html
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* Un module pour lire les integrales Moleculaires depuis un FCIDUMP
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* Un module pour lire des integrales Atomiques (voir module de Mimi pour lire les AO Slater)
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# Tests:
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* CIS
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* CISD
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* Multi-state
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* >1000 dets
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* Davidson
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* Lapack
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* Extrapolation
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* DFT
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# User doc:
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* qp_create_ezfio_from_xyz
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* qp_set_frozen_core
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* qp_set_mo_class
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* qp_edit
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* qp_convert
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* Interfaces : molden/fcidump
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* Natural orbitals
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* Excited states
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* Parameters for Hartree-Fock
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* Parameters for Davidson
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* Running in parallel
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* Parameters for selection (Generators/selectors)
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# Programmers doc:
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* Example : Simple Hartree-Fock program from scratch
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* Examples : subroutine example_module
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# Config file for Cray
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# EZFIO sans fork
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