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44 lines
859 B
Plaintext
44 lines
859 B
Plaintext
# qpsh
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* Faire que le slave de Hartree-fock est le calcul des integrales AO en parallele
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# Exterieur
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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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* Format Fchk (gaussian)
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# Tests:
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* Extrapolation
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* DFT
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# User doc:
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* Mettre le mp2 comme exercice
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* Interfaces : molden/fcidump
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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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# enleverle psi_det_size for all complicated stuffs with dimension of psi_coef
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# Config file for Cray
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# Documentation de /etc
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Ajouter les symetries dans devel
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IMPORTANT:
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Davidson Diagonalization
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------------------------
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Not enough memory: aborting in davidson_diag_hjj_sjj
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qp man does not find the programs in external plugins
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