diff --git a/tests/molecules/H_positron/CMakeLists.txt b/tests/molecules/H_positron/CMakeLists.txt index 329b36c768..c2bc51e2a9 100644 --- a/tests/molecules/H_positron/CMakeLists.txt +++ b/tests/molecules/H_positron/CMakeLists.txt @@ -92,28 +92,28 @@ if(NOT QMC_COMPLEX) ) if(QMC_MIXED_PRECISION) - list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "kinetic" "0.82465655 0.0003") - list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "totenergy" "-1.56148517 0.0003") - list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "eeenergy" "-1.56642769 0.00001") - list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "potential" "-2.38614171 0.00001") + list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "kinetic" "0.29681399 0.0003") + list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "totenergy" "-0.73754911 0.0003") + list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "eeenergy" "-0.35638538 0.00001") + list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "potential" "-1.03436308 0.00001") else() - list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "kinetic" "0.82591609 0.000001") - list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "totenergy" "-1.56022562 0.000001") - list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "eeenergy" "-1.56642762 0.000001") - list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "potential" "-2.38614170 0.000001") + list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "kinetic" "0.29671714 0.000001") + list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "totenergy" "-0.73764449 0.000001") + list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "eeenergy" "-0.35638597 0.000001") + list(APPEND DET_H_POSITRON_VMCBATCH_SD_SCALARS "potential" "-1.03436163 0.000001") endif() - #qmc_run_and_check( - # deterministic-H_positron-vmcbatch_hf_noj - # "${qmcpack_SOURCE_DIR}/tests/molecules/H_positron" - # det_qmc_vmcbatch-SD-H_Ground - # det_qmc_vmcbatch-SD-H_Ground.in.xml - # 1 - # 1 - # TRUE - # 0 - # DET_H_POSITRON_VMCBATCH_SD_SCALARS # V - #) + qmc_run_and_check( + deterministic-H_positron-vmcbatch_hf_noj + "${qmcpack_SOURCE_DIR}/tests/molecules/H_positron" + det_qmc_vmcbatch-SD-H_Ground + det_qmc_vmcbatch-SD-H_Ground.in.xml + 1 + 1 + TRUE + 0 + DET_H_POSITRON_VMCBATCH_SD_SCALARS # VMC + ) if(QMC_MIXED_PRECISION)