mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-21 06:25:21 -04:00
eb3fbd9d4d
Added new test for PM localization and updated existing test output. There were also minor changes in the setup of the Boys localization in the driver routine to render the use of movecs spin component 1 explicit.
67 lines
2 KiB
Bash
Executable file
67 lines
2 KiB
Bash
Executable file
#!/usr/bin/env bash
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#
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# $Id$
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#
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# jochen: modification of doqmtests.mpi, I really want only a few
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# small tests for HF, DFT, response, TDDFT
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#
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let np=1
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if [ -n "$1" ]; then
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np="$1"
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fi
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echo
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echo " ======================================================="
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echo " QM: Running a very small subset of the available tests "
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echo " ======================================================="
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echo
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#
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#--- small tests
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./runtests.mpi.unix procs $np h2o_opt
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./runtests.mpi.unix procs $np dft_he2+
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./runtests.mpi.unix procs $np small_intchk
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./runtests.mpi.unix procs $np h2o_dk
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./runtests.mpi.unix procs $np cosmo_h2o_dft
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./runtests.mpi.unix procs $np pyqa3
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#
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./runtests.mpi.unix procs $np tddft_h2o
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./runtests.mpi.unix procs $np tddft_n2+
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./runtests.mpi.unix procs $np tddft_ac_co
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./runtests.mpi.unix procs $np hi_zora_sf
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./runtests.mpi.unix procs $np ch3radical_unrot
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#
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# newproperty tests
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./runtests.mpi.unix procs $np prop_ch3f
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#
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#--- range-separated functionals tests, incl. some response calcs.
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./runtests.mpi.unix procs $np h2_bnl
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./runtests.mpi.unix procs $np h2o_bnl
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./runtests.mpi.unix procs $np h2o-camb3lyp-pol
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./runtests.mpi.unix procs $np h2o-cambeckehh
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./runtests.mpi.unix procs $np h2o-campbe0
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./runtests.mpi.unix procs $np h2o-lcpbe
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./runtests.mpi.unix procs $np o2_bnl
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./runtests.mpi.unix procs $np o2_hfattn
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./runtests.mpi.unix procs $np dft_he2p_wb97
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#
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#--- cdspectrum tests
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./runtests.mpi.unix procs $np dmo_tddft_cd
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./runtests.mpi.unix procs $np dmo_tddft_cd_velocity
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#
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#--- response tests
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./runtests.mpi.unix procs $np h2o-response
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./runtests.mpi.unix procs $np h2o2-response
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./runtests.mpi.unix procs $np h2o2-response-uhf
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./runtests.mpi.unix procs $np h2o2-response-uhf-damping
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./runtests.mpi.unix procs $np h2o2-prop-notrans
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#
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#--- localization tests
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./runtests.mpi.unix procs $np localize-ibo-aa
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./runtests.mpi.unix procs $np localize-ibo-allyl
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./runtests.mpi.unix procs $np localize-pm-allyl
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./runtests.mpi.unix procs $np localize-pm-aa
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#
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#--- relativity tests
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./runtests.mpi.unix procs $np x2c-h2se
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./runtests.mpi.unix procs $np hg-1e-hfc-x2c
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#
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