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Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
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1
.gitignore
vendored
1
.gitignore
vendored
@ -9,3 +9,4 @@ config/qp_create_ninja.pickle
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src/*/.gitignore
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ezfio_interface.irp.f
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share
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venv
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@ -28,6 +28,12 @@ and need to be installed.
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When all dependencies have been installed, ( the :command:`configure` will tell you)
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source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|.
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Now all the requirements are met, you can compile the programs using
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.. code:: bash
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make
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Requirements
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============
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@ -48,6 +54,7 @@ Requirements
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- `Bubblewrap <https://github.com/projectatomic/bubblewrap>`_ : Sandboxing tool required by Opam
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- `libcap <https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git>`_ : POSIX capabilities required by Bubblewrap
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- |Ninja| : a parallel build system
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- |pkg-config|
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When all the dependencies have been installed, go into the :file:`config`
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@ -79,7 +86,7 @@ The command is to be used as follows:
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.. code:: bash
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./configure --install <package>
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./configure --install=<package>
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The following packages are supported by the :command:`configure` installer:
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43
TODO
43
TODO
@ -1,43 +0,0 @@
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# 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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36
TODO.org
Normal file
36
TODO.org
Normal file
@ -0,0 +1,36 @@
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det : dans la fonction d'onde vec
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csf : dans la fonctions d'onde vec
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conf_det : Nconf x Ndet'(conf)
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conf_csf : Nconf x Ncsf'(conf)
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csf'(conf) : dans une conf (N_somo(conf) + N_domo(conf))
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det'(conf) : dans une conf (N_somo(conf) + N_domo(conf))
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det''(conf) : probleme modele avec N_somo(conf)
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csf''(conf) : probleme modele avec N_somo(conf)
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* [0/2]
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- [ ] Precalculer dans la base des configurations
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W_pq = \sum_{K} <Psi | E_pq | K>
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K> configuration \in SOMO-SOMO SOMO-DOMO DOMO-VMO SOMO-VMO
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W : matrice mono x mono
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- [ ] Fonction conf ->
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- [ ] Compute <i|H|j> in conf basis
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- [ ] Function hij_conf(i,j) -> matrix Ndet_ixM
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(1,Ndet) (Ndet,Ndet) (Ndet,1) -> E
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for i=1,Nconf
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for j=1,Nconf
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(i,Ndet') [(Ndet',Ndet'') (Ndet'',Ndet'') (Ndet'',Ndet')] (Ndet',j) -> E
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(i,Ncsf') (Ncsf',Ncsf'') [(Ncsf'',Ndet'') (Ndet'',Ndet'') (Ndet'',Ncsf'')] (Ncsf'',Ncsf') (Ncsf',j) -> E
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<psi | [\sum_K E_pq | K>< K | E_rs] | Psi>
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C.D^t
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K : toutes les mono
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<ij|kl> = \sum_m <ij|mj><ml|kl>
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@ -30,7 +30,7 @@ try:
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from docopt import docopt
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from qp_path import QP_SRC, QP_ROOT
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except ImportError:
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print("source .quantum_package.rc")
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print("source quantum_package.rc")
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raise
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@ -49,7 +49,7 @@ import os.path
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try:
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import qp_path
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except ImportError:
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print("source .quantum_package.rc")
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print("source quantum_package.rc")
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raise
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from docopt import docopt
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@ -23,7 +23,7 @@ import os.path
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try:
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import qp_path
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except ImportError:
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print("source .quantum_package.rc")
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print("source quantum_package.rc")
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raise
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from docopt import docopt
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3
configure
vendored
3
configure
vendored
@ -410,6 +410,9 @@ EOF
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rm --recursive --force -- bats-core-1.1.0 \ "\${QP_ROOT}"/external/bats.tar.gz
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EOF
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else
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error "${PACKAGE} unknown."
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fail
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fi
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13
etc/ninja.rc
13
etc/ninja.rc
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# Configuration for the Ninja package
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export NINJA=${QP_ROOT}/bin/ninja
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function ninja () {
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if [[ -f ${QP_ROOT}/build.ninja ]] ; then
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${QP_ROOT}/bin/ninja "$@"
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else
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>&2 echo "Error: build.ninja does not exists.
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You need to run ./configure first."
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fi
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}
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@ -3,7 +3,7 @@
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QP_PYTHON=
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# Load dependencies
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for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
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for i in ezfio.rc irpf90.rc ocaml.rc
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do
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source $i
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done
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@ -57,7 +57,7 @@ header = r"""#
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# /_/ \__,_/ \___/ /_/|_| \__,_/ _\__, / \___/
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# /____/
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#
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# https://github.com/LCPQ/quantum_package,
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# https://github.com/QuantumPackage/qp2,
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#
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# Generated automatically by {0}
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#
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