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add SCS-MP2 tests and add cgmin where missing

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This commit is contained in:
Jeff Hammond 2016-12-03 07:47:37 +00:00
parent fc672d9735
commit f5fbed7f98
4 changed files with 27 additions and 12 deletions
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10
QA/doNightlyTests.mpi
View file

@ -174,13 +174,17 @@ fi
./runtests.mpi.unix procs $np disp_dimer_ch4
./runtests.mpi.unix procs $np h2o-b3lyp-disp
#
#--- double hybrid tests
#--- double hybrid and SCS-MP2 tests
./runtests.mpi.unix procs $np Ne_scf-mp2_cc-vqz
./runtests.mpi.unix procs $np Ne_b2plyp_cc-vqz
./runtests.mpi.unix procs $np He_scf-mp2_cc-vqz
./runtests.mpi.unix procs $np He_b2plyp_cc-vqz
./runtests.mpi.unix procs $np Ar_scf-mp2_cc-vqz
./runtests.mpi.unix procs $np Ne_b2plyp_cc-vqz
./runtests.mpi.unix procs $np He_b2plyp_cc-vqz
./runtests.mpi.unix procs $np Ar_b2plyp_cc-vqz
./runtests.mpi.unix procs $np Ne_scs-mp2_cc-vqz
./runtests.mpi.unix procs $np He_scs-mp2_cc-vqz
./runtests.mpi.unix procs $np Ar_scs-mp2_cc-vqz
./runtests.mpi.unix procs $np h2o_dftmp2_cgmin h2o_udftmp2_cgmin
#
#--- cdspectrum tests
./runtests.mpi.unix procs $np dmo_tddft_cd

10
QA/doqmtests
View file

@ -125,13 +125,17 @@ echo "qmmm frequency test may fail"
#--- dft + dispersion tests
./runtests.mpi.unix procs $np disp_dimer_ch4
#
#--- double hybrid tests
#--- double hybrid and SCS-MP2 tests
./runtests.mpi.unix procs $np Ne_scf-mp2_cc-vqz
./runtests.mpi.unix procs $np Ne_b2plyp_cc-vqz
./runtests.mpi.unix procs $np He_scf-mp2_cc-vqz
./runtests.mpi.unix procs $np He_b2plyp_cc-vqz
./runtests.mpi.unix procs $np Ar_scf-mp2_cc-vqz
./runtests.mpi.unix procs $np Ne_b2plyp_cc-vqz
./runtests.mpi.unix procs $np He_b2plyp_cc-vqz
./runtests.mpi.unix procs $np Ar_b2plyp_cc-vqz
./runtests.mpi.unix procs $np Ne_scs-mp2_cc-vqz
./runtests.mpi.unix procs $np He_scs-mp2_cc-vqz
./runtests.mpi.unix procs $np Ar_scs-mp2_cc-vqz
./runtests.mpi.unix procs $np h2o_dftmp2_cgmin h2o_udftmp2_cgmin
#
#--- cdspectrum tests
./runtests.mpi.unix procs $np dmo_tddft_cd

9
QA/doqmtests.mpi
View file

@ -207,13 +207,16 @@ echo "qmmm frequency test may fail"
./runtests.mpi.unix procs $np disp_dimer_ch4
./runtests.mpi.unix procs $np h2o-b3lyp-disp
#
#--- double hybrid tests
#--- double hybrid and SCS-MP2 tests
./runtests.mpi.unix procs $np Ne_scf-mp2_cc-vqz
./runtests.mpi.unix procs $np Ne_b2plyp_cc-vqz
./runtests.mpi.unix procs $np He_scf-mp2_cc-vqz
./runtests.mpi.unix procs $np He_b2plyp_cc-vqz
./runtests.mpi.unix procs $np Ar_scf-mp2_cc-vqz
./runtests.mpi.unix procs $np Ne_b2plyp_cc-vqz
./runtests.mpi.unix procs $np He_b2plyp_cc-vqz
./runtests.mpi.unix procs $np Ar_b2plyp_cc-vqz
./runtests.mpi.unix procs $np Ne_scs-mp2_cc-vqz
./runtests.mpi.unix procs $np He_scs-mp2_cc-vqz
./runtests.mpi.unix procs $np Ar_scs-mp2_cc-vqz
./runtests.mpi.unix procs $np h2o_dftmp2_cgmin h2o_udftmp2_cgmin
#
#--- cdspectrum tests

10
QA/doqmtests.tcg5
View file

@ -102,13 +102,17 @@ echo 'This test requires 16 processors to run quickly'
#--- dft + dispersion tests
./runtests.mpi.unix procs $1 disp_dimer_ch4
#
#--- double hybrid tests
#--- double hybrid and SCS-MP2 tests
./runtests.mpi.unix procs $1 Ne_scf-mp2_cc-vqz
./runtests.mpi.unix procs $1 Ne_b2plyp_cc-vqz
./runtests.mpi.unix procs $1 He_scf-mp2_cc-vqz
./runtests.mpi.unix procs $1 He_b2plyp_cc-vqz
./runtests.mpi.unix procs $1 Ar_scf-mp2_cc-vqz
./runtests.mpi.unix procs $1 Ne_b2plyp_cc-vqz
./runtests.mpi.unix procs $1 He_b2plyp_cc-vqz
./runtests.mpi.unix procs $1 Ar_b2plyp_cc-vqz
./runtests.mpi.unix procs $1 Ne_scs-mp2_cc-vqz
./runtests.mpi.unix procs $1 He_scs-mp2_cc-vqz
./runtests.mpi.unix procs $1 Ar_scs-mp2_cc-vqz
./runtests.mpi.unix procs $1 h2o_dftmp2_cgmin h2o_udftmp2_cgmin
#
#--- cdspectrum tests
./runtests.mpi.unix procs $1 dmo_tddft_cd