diff --git a/tests/solids/diamondC_afqmc_1x1x1_complex/CMakeLists.txt b/tests/solids/diamondC_afqmc_1x1x1_complex/CMakeLists.txt index a1a94baf3c..4d36722907 100644 --- a/tests/solids/diamondC_afqmc_1x1x1_complex/CMakeLists.txt +++ b/tests/solids/diamondC_afqmc_1x1x1_complex/CMakeLists.txt @@ -1,6 +1,6 @@ # RHF CHOLESKY -SET(TEST_HDF_INPUT ${qmcpack_SOURCE_DIR}/tests/afqmc/C_rhf/choldump.h5) -SET(TEST_WFN_INPUT ${qmcpack_SOURCE_DIR}/tests/afqmc/C_rhf/wfn.dat) +SET(TEST_HDF_INPUT ${qmcpack_SOURCE_DIR}/tests/afqmc/C_1x1x1_dzvp/ham_chol_sc.h5) +SET(TEST_WFN_INPUT ${qmcpack_SOURCE_DIR}/tests/afqmc/C_1x1x1_dzvp/wfn_rhf.dat) #symlink h5 file MAYBE_SYMLINK(${TEST_HDF_INPUT} ${CMAKE_CURRENT_BINARY_DIR}/choldump.h5) @@ -30,8 +30,8 @@ QMC_RUN_AND_CHECK("long-diamondC_afqmc_1x1x1_complex_cholesky" ) # RHF ISDF/THC -SET(TEST_HDF_INPUT ${qmcpack_SOURCE_DIR}/tests/afqmc/thc_minimal/thc.h5) -SET(TEST_WFN_INPUT ${qmcpack_SOURCE_DIR}/tests/afqmc/thc_minimal/wfn_thc.dat) +SET(TEST_HDF_INPUT ${qmcpack_SOURCE_DIR}/tests/afqmc/C_1x1x1_szv/ham_thc_sc.h5) +SET(TEST_WFN_INPUT ${qmcpack_SOURCE_DIR}/tests/afqmc/C_1x1x1_szv/wfn_rhf.dat) #symlink h5 file MAYBE_SYMLINK(${TEST_HDF_INPUT} ${CMAKE_CURRENT_BINARY_DIR}/thc.h5) @@ -61,35 +61,36 @@ QMC_RUN_AND_CHECK("long-diamondC_afqmc_1x1x1_complex_thc" ) # UHF CHOLESKY -SET(TEST_HDF_INPUT ${qmcpack_SOURCE_DIR}/tests/afqmc/C_uhf/choldump.h5) -SET(TEST_WFN_INPUT ${qmcpack_SOURCE_DIR}/tests/afqmc/C_uhf/wfn.dat) +# Need to remake benchmark following change in hamiltonian/wavefunction. +#SET(TEST_HDF_INPUT ${qmcpack_SOURCE_DIR}/tests/afqmc/C_uhf/choldump.h5) +#SET(TEST_WFN_INPUT ${qmcpack_SOURCE_DIR}/tests/afqmc/C_uhf/wfn.dat) -#symlink h5 file -MAYBE_SYMLINK(${TEST_HDF_INPUT} ${CMAKE_CURRENT_BINARY_DIR}/choldump_uhf.h5) -#symlink wfn file -MAYBE_SYMLINK(${TEST_WFN_INPUT} ${CMAKE_CURRENT_BINARY_DIR}/wfn_uhf.dat) - -LIST(APPEND DIAMOND_AFQMC_SCALARS_UHF "EnergyEstim__nume_real" "-10.55151 0.00312") - -QMC_RUN_AND_CHECK("short-diamondC_afqmc_1x1x1_complex_uhf" - "${CMAKE_SOURCE_DIR}/tests/solids/diamondC_afqmc_1x1x1_complex" - qmc_short_uhf - qmc_short_uhf.in.xml - 16 1 - TRUE - 0 DIAMOND_AFQMC_SCALARS_UHF - ) - -LIST(APPEND LONG_DIAMOND_AFQMC_SCALARS_UHF "EnergyEstim__nume_real" "-10.55151 0.00103") - -QMC_RUN_AND_CHECK("long-diamondC_afqmc_1x1x1_complex_uhf" - "${CMAKE_SOURCE_DIR}/tests/solids/diamondC_afqmc_1x1x1_complex" - qmc_long_uhf - qmc_long_uhf.in.xml - 16 1 - TRUE - 0 LONG_DIAMOND_AFQMC_SCALARS_UHF - ) +##symlink h5 file +#MAYBE_SYMLINK(${TEST_HDF_INPUT} ${CMAKE_CURRENT_BINARY_DIR}/choldump_uhf.h5) +##symlink wfn file +#MAYBE_SYMLINK(${TEST_WFN_INPUT} ${CMAKE_CURRENT_BINARY_DIR}/wfn_uhf.dat) + +#LIST(APPEND DIAMOND_AFQMC_SCALARS_UHF "EnergyEstim__nume_real" "-10.55151 0.00312") + +#QMC_RUN_AND_CHECK("short-diamondC_afqmc_1x1x1_complex_uhf" + #"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_afqmc_1x1x1_complex" + #qmc_short_uhf + #qmc_short_uhf.in.xml + #16 1 + #TRUE + #0 DIAMOND_AFQMC_SCALARS_UHF + #) + +#LIST(APPEND LONG_DIAMOND_AFQMC_SCALARS_UHF "EnergyEstim__nume_real" "-10.55151 0.00103") + +#QMC_RUN_AND_CHECK("long-diamondC_afqmc_1x1x1_complex_uhf" + #"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_afqmc_1x1x1_complex" + #qmc_long_uhf + #qmc_long_uhf.in.xml + #16 1 + #TRUE + #0 LONG_DIAMOND_AFQMC_SCALARS_UHF + #) # PHMSD CHOLESKY #SET(TEST_HDF_INPUT ${qmcpack_SOURCE_DIR}/tests/afqmc/C_rhf/choldump_phmsd.h5)