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49e9488f62
* 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
22 lines
515 B
Plaintext
22 lines
515 B
Plaintext
# Configuration specific to the local machine
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# Maximum allowed memory per node
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# export QP_MAXMEM=64
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# Target number of threads for Davidson's algorithm (Hyperthreading is useful)
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# export QP_NTHREADS_DAVIDSON=32
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# Target number of threads for the computation of the PT2 (Hyperthreading is useful)
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# export QP_NTHREADS_PT2=32
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# Number of threads for MKL
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# export MKL_NUM_THREADS=16
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# Number of threads for OpenMP
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# export OMP_NUM_THREADS=16
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# Name of the network interface to be chosen
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# export QP_NIC=ib0
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