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QMCPACK / qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
http://www.qmcpack.org
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GAMESS inputs not included with tests #117

Closed prckent closed 7 years ago

prckent commented 7 years ago

The LiH all electron, pp, and the H4 all electron case should have the inputs for the source quantum chemistry code. At least one set of GAMESS inputs is needed. For splines/plane waves we include many Quantum Espresso inputs.

ls -R tests/molecules/ H4_ae LiH_dimer_ae LiH_dimer_pp

tests/molecules//H4_ae: H4.ptcl.xml opt-ref optm-adaptive.xml H4.wfs.xml optm-OneShiftOnly.xml optm-linear.xml

tests/molecules//H4_ae/opt-ref: H4.s000.scalar.dat H4.s005.scalar.dat H4.s010.scalar.dat H4.s015.opt.xml H4.s001.scalar.dat H4.s006.scalar.dat H4.s011.scalar.dat H4.s015.scalar.dat H4.s002.scalar.dat H4.s007.scalar.dat H4.s012.scalar.dat H4.s016.opt.xml H4.s003.scalar.dat H4.s008.scalar.dat H4.s013.scalar.dat H4.s016.scalar.dat H4.s004.scalar.dat H4.s009.scalar.dat H4.s014.scalar.dat

tests/molecules//LiH_dimer_ae: vmc_hf_noj.in.xml vmc_hf_noj_nodrift.in.xml

tests/molecules//LiH_dimer_pp: H.BFD.xml Li.BFD.xml vmc_hf_noj.in.xml

ye-luo commented 7 years ago

@chrislzhao Could you please add the input file from which you constructed H4_ae wavefunction? Please add a folder in tests/molecules/H4_ae/GAMESS.

ye-luo commented 7 years ago

@chrislzhao Thank you lot.

prckent commented 7 years ago

LiH inputs still needed