diff --git a/tests/molecules/C4_ae/CMakeLists.txt b/tests/molecules/C4_ae/CMakeLists.txt index 7af3b6c1c..cb537a6ff 100644 --- a/tests/molecules/C4_ae/CMakeLists.txt +++ b/tests/molecules/C4_ae/CMakeLists.txt @@ -3,7 +3,7 @@ if(NOT QMC_COMPLEX) # E_scf_QP=-150.95914112726956 # Reference from VMC runs list(APPEND C4_SD_AE_QP_SHORT "totenergy" "-150.95914112726956 0.074761412109") - list(APPEND C4_SD_AE_QP_SHORT "variance" "34.741879231108 4.833758192799") + list(APPEND C4_SD_AE_QP_SHORT "variance" "34.741879231108 6.0") list(APPEND C4_SD_AE_QP_SHORT "kinetic" "149.744668494694 3.0") list(APPEND C4_SD_AE_QP_SHORT "potential" "-300.705234559488 3.0") list(APPEND C4_SD_AE_QP_SHORT "eeenergy" "106.589716452578 0.093871118179") @@ -61,7 +61,7 @@ if(NOT QMC_COMPLEX) #E = -150.89066382584013 list(APPEND C4_MD_AE_EXCITED_QP_SHORT "totenergy" "-150.89066382584013 0.062212972577") - list(APPEND C4_MD_AE_EXCITED_QP_SHORT "variance" "34.255149340568 3.877696647688") + list(APPEND C4_MD_AE_EXCITED_QP_SHORT "variance" "34.255149340568 6.0") list(APPEND C4_MD_AE_EXCITED_QP_SHORT "kinetic" "149.395366601073 2.289442218166") list(APPEND C4_MD_AE_EXCITED_QP_SHORT "potential" "-300.287675965416 2.302220898617") list(APPEND C4_MD_AE_EXCITED_QP_SHORT "eeenergy" "106.039594332889 0.113866937600") diff --git a/tests/molecules/H4_ae/CMakeLists.txt b/tests/molecules/H4_ae/CMakeLists.txt index a19db4f7a..12b4ccb7a 100644 --- a/tests/molecules/H4_ae/CMakeLists.txt +++ b/tests/molecules/H4_ae/CMakeLists.txt @@ -69,7 +69,7 @@ if(NOT QMC_COMPLEX) # # H4 starting from perturbed orbitals, using optimizable determinants, and the adaptive linear method # - list(APPEND H4_ORB_OPT_SCALARS "totenergy" "-2.0889 0.001") # total energy + list(APPEND H4_ORB_OPT_SCALARS "totenergy" "-2.0889 0.004") # total energy qmc_run_and_check( short-H4-RHF-orb-opt @@ -238,7 +238,7 @@ if(NOT QMC_COMPLEX) H4_HYBRID_SCALARS TRUE) - list(APPEND H4_BATCHED_HYBRID_SCALARS "totenergy" "-2.10456 0.01") + list(APPEND H4_BATCHED_HYBRID_SCALARS "totenergy" "-2.10456 0.02") qmc_run_and_check( short-H4-batched-hybrid diff --git a/tests/molecules/H4_msd_ae/CMakeLists.txt b/tests/molecules/H4_msd_ae/CMakeLists.txt index 1e784c601..07889a2b2 100644 --- a/tests/molecules/H4_msd_ae/CMakeLists.txt +++ b/tests/molecules/H4_msd_ae/CMakeLists.txt @@ -4,7 +4,7 @@ if(NOT QMC_COMPLEX) # # H4 Multi-Slater Jastrow wfn. Fixed CI and J parameters but the orbitals are allowed to relax # - list(APPEND H4_MSD_ORB_OPT_SCALARS "totenergy" "-2.160310 0.000810") # total energy + list(APPEND H4_MSD_ORB_OPT_SCALARS "totenergy" "-2.160310 0.001") # total energy qmc_run_and_check( short-H4-msd-orb-opt diff --git a/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt b/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt index 0cf00382e..0d03815d2 100644 --- a/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt +++ b/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt @@ -112,7 +112,7 @@ list(APPEND DIAMOND_DMC_SCALARS "totenergy" "-10.5316 0.0024") list(APPEND DIAMOND_DMC_SCALARS "kinetic" "11.4857 0.0231") list(APPEND DIAMOND_DMC_SCALARS "potential" "-22.0170 0.0239") list(APPEND DIAMOND_DMC_SCALARS "localecp" "-7.1518 0.0323") -list(APPEND DIAMOND_DMC_SCALARS "nonlocalecp" "0.62688 0.0080") +list(APPEND DIAMOND_DMC_SCALARS "nonlocalecp" "0.62688 0.01") list(APPEND DIAMOND_DMC_SCALARS "eeenergy" "-2.71641 0.0073") list(APPEND DIAMOND_DMC_SCALARS "mpc" "-2.47994 0.00779") diff --git a/tests/solids/diamondC_2x1x1-Gaussian_pp_MSD/CMakeLists.txt b/tests/solids/diamondC_2x1x1-Gaussian_pp_MSD/CMakeLists.txt index 4c92b95b0..9c8ea26d4 100644 --- a/tests/solids/diamondC_2x1x1-Gaussian_pp_MSD/CMakeLists.txt +++ b/tests/solids/diamondC_2x1x1-Gaussian_pp_MSD/CMakeLists.txt @@ -26,8 +26,8 @@ qmc_run_and_check( list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "totenergy" "-21.34158422 0.234973849712") list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "kinetic" "19.99861447 0.207280984944") list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "potential" "-41.34019869 0.234973849712") -list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "eeenergy" "-4.48998595 0.068997600176") -list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "localecp" "-13.06854246 0.077946495184") +list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "eeenergy" "-4.48998595 0.1") +list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "localecp" "-13.06854246 0.15") list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "nonlocalecp" "2.05740964 0.077946495184") list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "ionion" "-25.55132719 0.000002") qmc_run_and_check(