mirror of
https://github.com/LCPQ/quantum_package
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commit
6492c78f9e
6
TODO
6
TODO
@ -1,6 +1,5 @@
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# qp_module
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# qp_module
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* Change travis test
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* Mettre le fichier LIB
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* Mettre le fichier LIB
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# Web/doc
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# Web/doc
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@ -14,16 +13,13 @@
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# Exterieur
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# Exterieur
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* Molden format : http://cheminf.cmbi.ru.nl/molden/molden_format.html
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* Molden format : http://cheminf.cmbi.ru.nl/molden/molden_format.html : read+write
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* Un module pour lire les integrales Moleculaires depuis un FCIDUMP
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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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* 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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# 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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* >1000 dets
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* Davidson
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* Davidson
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* Lapack
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* Lapack
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@ -6,6 +6,9 @@ Developing plugins
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Creating a repository of plugins
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Creating a repository of plugins
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--------------------------------
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--------------------------------
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The purpose of :file:`$QP_ROOT/plugins` is to contain local copies of
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external repositories of plugins.
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Create a repository, for example :file:`qp_plugins_user`, hosted somewhere
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Create a repository, for example :file:`qp_plugins_user`, hosted somewhere
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(GitLab, GitHub, etc...), and clone the repository in the
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(GitLab, GitHub, etc...), and clone the repository in the
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:file:`$QP_ROOT/plugins` directory.
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:file:`$QP_ROOT/plugins` directory.
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@ -85,6 +85,8 @@ def save_new_module(path, l_child):
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""")
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""")
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def main(arguments):
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def main(arguments):
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arguments["<name>"] = [ os.path.normpath(name) for name in arguments["<name>"] ]
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if arguments["list"]:
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if arguments["list"]:
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if arguments["-q"]:
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if arguments["-q"]:
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l_result = [ f for f in listdir(QP_PLUGINS) if f not in [ ".gitignore", "local" ] ]
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l_result = [ f for f in listdir(QP_PLUGINS) if f not in [ ".gitignore", "local" ] ]
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@ -218,6 +220,8 @@ def main(arguments):
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l_name = [ normalize_case[name.lower()] for name in arguments["<name>"] ]
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l_name = [ normalize_case[name.lower()] for name in arguments["<name>"] ]
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for name in l_name:
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for name in l_name:
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print name
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if name in d_local:
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if name in d_local:
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print "{0} Is already installed".format(name)
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print "{0} Is already installed".format(name)
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1
src/.gitignore
vendored
Symbolic link
1
src/.gitignore
vendored
Symbolic link
@ -0,0 +1 @@
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../../data/module_gitignore
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@ -53,8 +53,7 @@ subroutine run
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! Choose SCF algorithm
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! Choose SCF algorithm
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call damping_SCF ! Deprecated routine
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call damping_SCF
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! call Roothaan_Hall_SCF
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end
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end
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@ -48,6 +48,9 @@ END_DOC
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! Increment cycle number
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! Increment cycle number
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iteration_SCF += 1
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iteration_SCF += 1
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if(no_oa_or_av_opt)then
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call initialize_mo_coef_begin_iteration
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endif
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! Current size of the DIIS space
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! Current size of the DIIS space
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@ -79,6 +82,10 @@ END_DOC
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endif
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endif
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MO_coef = eigenvectors_Fock_matrix_MO
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MO_coef = eigenvectors_Fock_matrix_MO
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if(no_oa_or_av_opt)then
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call reorder_active_orb
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call initialize_mo_coef_begin_iteration
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endif
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TOUCH MO_coef
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TOUCH MO_coef
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@ -105,6 +112,10 @@ END_DOC
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TOUCH mo_coef
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TOUCH mo_coef
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level_shift = level_shift * 2.0d0
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level_shift = level_shift * 2.0d0
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mo_coef(1:ao_num,1:mo_tot_num) = eigenvectors_Fock_matrix_MO(1:ao_num,1:mo_tot_num)
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mo_coef(1:ao_num,1:mo_tot_num) = eigenvectors_Fock_matrix_MO(1:ao_num,1:mo_tot_num)
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if(no_oa_or_av_opt)then
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call reorder_active_orb
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call initialize_mo_coef_begin_iteration
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endif
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TOUCH mo_coef level_shift
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TOUCH mo_coef level_shift
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Delta_Energy_SCF = SCF_energy - energy_SCF_previous
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Delta_Energy_SCF = SCF_energy - energy_SCF_previous
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energy_SCF = SCF_energy
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energy_SCF = SCF_energy
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