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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-03 22:55:58 +02:00
qp2/etc/local.rc
Anthony Scemama 49e9488f62
Develop (#10)
* fixed laplacian of aos

* corrected the laplacians of aos

* added dft_one_e

* added new feature for new dft functionals

* changed the configure to add new functionals

* changed the configure

* added dft_one_e/README.rst

* added README.rst in new_functionals

* added source/programmers_guide/new_ks.rst

* Thesis Yann

* Added gmp installation in configure

* improved qp_e_conv_fci

* Doc

* Typos

* Added variance_max

* Fixed completion in qp_create

* modif TODO

* fixed DFT potential for n_states gt 1

* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

* fixed the vxc smashed for pbe sr and normal

* Comments in selection

* bug fixed by peter

* Fixed bug with zero beta electrons

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst

* updated cipsi

* Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison
2019-02-22 19:19:58 +01:00

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# Configuration specific to the local machine
# Maximum allowed memory per node
# export QP_MAXMEM=64
# Target number of threads for Davidson's algorithm (Hyperthreading is useful)
# export QP_NTHREADS_DAVIDSON=32
# Target number of threads for the computation of the PT2 (Hyperthreading is useful)
# export QP_NTHREADS_PT2=32
# Number of threads for MKL
# export MKL_NUM_THREADS=16
# Number of threads for OpenMP
# export OMP_NUM_THREADS=16
# Name of the network interface to be chosen
# export QP_NIC=ib0