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Merge pull request #5170 from prckent/updateerrors 

Update short test error bars
This commit is contained in:
Ye Luo 2024-09-18 17:13:02 -07:00 committed by GitHub
parent b57f827e65 a5e3d4915d
commit 00168b1459
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GPG Key ID: B5690EEEBB952194
5 changed files with 8 additions and 8 deletions
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4
tests/molecules/C4_ae/CMakeLists.txt
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@ -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")

4
tests/molecules/H4_ae/CMakeLists.txt
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@ -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

2
tests/molecules/H4_msd_ae/CMakeLists.txt
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@ -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

2
tests/solids/diamondC_1x1x1_pp/CMakeLists.txt
View File

@ -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")

4
tests/solids/diamondC_2x1x1-Gaussian_pp_MSD/CMakeLists.txt
View File

@ -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(