2018-12-21 00:49:08 +01:00
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# qp_module
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2018-12-21 17:39:45 +01:00
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* Change travis test
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2018-12-21 00:49:08 +01:00
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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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2018-12-18 18:14:17 +01:00
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* Manu : README
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* dm_for_dft
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2018-12-21 18:16:18 +01:00
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* prendre des bouts du src/README.rst et en mettre partout
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2018-12-21 00:49:08 +01:00
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# Exterieur
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2018-12-18 18:33:01 +01:00
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* Molden format : http://cheminf.cmbi.ru.nl/molden/molden_format.html
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2018-10-19 17:34:51 +02:00
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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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2018-12-21 00:49:08 +01:00
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# Tests:
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2018-10-19 17:34:51 +02:00
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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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2018-12-18 18:14:17 +01:00
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* DFT
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2018-10-19 17:34:51 +02:00
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2018-12-21 00:49:08 +01:00
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# User doc:
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2018-10-19 17:34:51 +02:00
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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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2018-12-21 00:49:08 +01:00
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# Programmers doc:
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2018-10-19 17:34:51 +02:00
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2018-12-21 17:39:45 +01:00
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* Example : Simple Hartree-Fock program from scratch
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2018-12-18 15:45:40 +01:00
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* Examples : subroutine example_module
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2018-11-20 11:33:07 +01:00
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2018-12-21 00:49:08 +01:00
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# Config file for Cray
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2018-12-18 15:45:40 +01:00
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2018-12-21 00:49:08 +01:00
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# EZFIO sans fork
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2018-12-21 00:13:41 +01:00
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