From 8bbf91508111f152ff0a22353ca5ce0b71bacc7b Mon Sep 17 00:00:00 2001 From: Paul Kent Date: Tue, 3 Jan 2023 17:00:26 -0500 Subject: [PATCH 1/3] Fix cth --- src/QMCHamiltonians/NonLocalECPComponent.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/QMCHamiltonians/NonLocalECPComponent.cpp b/src/QMCHamiltonians/NonLocalECPComponent.cpp index 214c9be7d5..60f55494f1 100644 --- a/src/QMCHamiltonians/NonLocalECPComponent.cpp +++ b/src/QMCHamiltonians/NonLocalECPComponent.cpp @@ -867,7 +867,7 @@ void NonLocalECPComponent::evaluateOneBodyOpMatrixdRContribution(ParticleSet& W, ///Randomly rotate sgrid_m void NonLocalECPComponent::randomize_grid(RandomGenerator& myRNG) { - RealType phi(TWOPI * myRNG()), psi(TWOPI * myRNG()), cth(myRNG() - 0.5); + RealType phi(TWOPI * myRNG()), psi(TWOPI * myRNG()), cth(1.0 - 2*myRNG()); RealType sph(std::sin(phi)), cph(std::cos(phi)), sth(std::sqrt(1.0 - cth * cth)), sps(std::sin(psi)), cps(std::cos(psi)); TensorType rmat(cph * cth * cps - sph * sps, sph * cth * cps + cph * sps, -sth * cps, -cph * cth * sps - sph * cps, @@ -879,7 +879,7 @@ void NonLocalECPComponent::randomize_grid(RandomGenerator& myRNG) template void NonLocalECPComponent::randomize_grid(std::vector& sphere, RandomGenerator& myRNG) { - RealType phi(TWOPI * myRNG()), psi(TWOPI * myRNG()), cth(myRNG() - 0.5); + RealType phi(TWOPI * myRNG()), psi(TWOPI * myRNG()), cth(1.0 - 2*myRNG()); RealType sph(std::sin(phi)), cph(std::cos(phi)), sth(std::sqrt(1.0 - cth * cth)), sps(std::sin(psi)), cps(std::cos(psi)); TensorType rmat(cph * cth * cps - sph * sps, sph * cth * cps + cph * sps, -sth * cps, -cph * cth * sps - sph * cps, From 7fa7d75d38d14f5bf31d0fb2d4155c4aaccd0722 Mon Sep 17 00:00:00 2001 From: Paul Kent Date: Thu, 5 Jan 2023 16:44:29 -0500 Subject: [PATCH 2/3] Update reference values --- tests/molecules/C2_pp/CMakeLists.txt | 6 +- .../molecules/FeCO6_b3lyp_gms/CMakeLists.txt | 12 +- .../FeCO6_b3lyp_pyscf/CMakeLists.txt | 12 +- tests/molecules/LiH_pp/CMakeLists.txt | 20 +- tests/solids/NiO_a4_e48_pp/CMakeLists.txt | 66 +- tests/solids/bccMo_2x1x1_SOREP/CMakeLists.txt | 12 +- .../diamondC_1x1x1-Gaussian_pp/CMakeLists.txt | 10 +- .../CMakeLists.txt | 24 +- tests/solids/diamondC_1x1x1_pp/CMakeLists.txt | 508 +++++++-------- ...rt_vmc_dmc.s001.stat_ref_1rdm_1_1_comp.dat | 18 +- ...rt_vmc_dmc.s001.stat_ref_1rdm_1_1_real.dat | 18 +- ...rt_vmc_dmc.s001.stat_ref_1rdm_4_4_comp.dat | 18 +- ...rt_vmc_dmc.s001.stat_ref_1rdm_4_4_real.dat | 18 +- ...vmc_dmc.s001.stat_ref_density_1_1_comp.dat | 18 +- ...vmc_dmc.s001.stat_ref_density_1_1_real.dat | 18 +- ...vmc_dmc.s001.stat_ref_density_4_4_comp.dat | 18 +- ...vmc_dmc.s001.stat_ref_density_4_4_real.dat | 18 +- ...mc_dmc.s001.stat_ref_momentum_1_1_comp.dat | 12 +- ...mc_dmc.s001.stat_ref_momentum_1_1_real.dat | 12 +- ...mc_dmc.s001.stat_ref_momentum_4_4_comp.dat | 12 +- ...mc_dmc.s001.stat_ref_momentum_4_4_real.dat | 12 +- ...dmc.s001.stat_ref_spindensity_1_1_comp.dat | 18 +- ...dmc.s001.stat_ref_spindensity_1_1_real.dat | 18 +- ...dmc.s001.stat_ref_spindensity_4_4_comp.dat | 18 +- ...dmc.s001.stat_ref_spindensity_4_4_real.dat | 18 +- .../diamondC_2x1x1-Gaussian_pp/CMakeLists.txt | 10 +- .../CMakeLists.txt | 164 ++--- tests/solids/diamondC_2x1x1_pp/CMakeLists.txt | 582 +++++++++--------- 28 files changed, 845 insertions(+), 845 deletions(-) diff --git a/tests/molecules/C2_pp/CMakeLists.txt b/tests/molecules/C2_pp/CMakeLists.txt index 41db3c507d..3caf7d2792 100644 --- a/tests/molecules/C2_pp/CMakeLists.txt +++ b/tests/molecules/C2_pp/CMakeLists.txt @@ -78,9 +78,9 @@ if(NOT QMC_CUDA) ) if(NOT QMC_MIXED_PRECISION) - list(APPEND DET_C2_PP_MSDJ_PARAM CIcoeff_4 0.29045551 0.00001) - list(APPEND DET_C2_PP_MSDJ_PARAM ud_4 0.4797811594 0.00001) - list(APPEND DET_C2_PP_MSDJ_PARAM udC_25 -4.406254149 0.00001) + list(APPEND DET_C2_PP_MSDJ_PARAM CIcoeff_4 0.29020162 0.00001) + list(APPEND DET_C2_PP_MSDJ_PARAM ud_4 0.47996413 0.00001) + list(APPEND DET_C2_PP_MSDJ_PARAM udC_25 -4.40621245 0.00001) qmc_run_and_check_custom_scalar( BASE_NAME diff --git a/tests/molecules/FeCO6_b3lyp_gms/CMakeLists.txt b/tests/molecules/FeCO6_b3lyp_gms/CMakeLists.txt index 1f2149349e..d922df6033 100644 --- a/tests/molecules/FeCO6_b3lyp_gms/CMakeLists.txt +++ b/tests/molecules/FeCO6_b3lyp_gms/CMakeLists.txt @@ -52,11 +52,11 @@ if(QMC_MIXED_PRECISION) else() list(APPEND DET_FeCO6_GMS_SHORT "kinetic" "163.17377427 0.000001") # kinetic energy list(APPEND DET_FeCO6_GMS_SHORT "eeenergy" "561.38303067 0.000001") # e-e energy - list(APPEND DET_FeCO6_GMS_SHORT "totenergy" "-252.63740050 0.000001") # total energy - list(APPEND DET_FeCO6_GMS_SHORT "potential" "-415.81117477 0.000001") # potential energy + list(APPEND DET_FeCO6_GMS_SHORT "totenergy" "-252.63553526 0.000001") # total energy + list(APPEND DET_FeCO6_GMS_SHORT "potential" "-415.80930953 0.000001") # potential energy list(APPEND DET_FeCO6_GMS_SHORT "ionion" "422.43052231 0.000001") # i-i energy list(APPEND DET_FeCO6_GMS_SHORT "localecp" "-1432.09655360 0.000001") # localECP - list(APPEND DET_FeCO6_GMS_SHORT "nonlocalecp" "32.47182585 0.000001") # nonlocalECP + list(APPEND DET_FeCO6_GMS_SHORT "nonlocalecp" "32.47369109 0.000001") # nonlocalECP list(APPEND DET_FeCO6_GMS_SHORT "samples" "9 0.0") # samples endif() @@ -84,11 +84,11 @@ if(QMC_MIXED_PRECISION) else() list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "kinetic" "163.17377427 0.000001") # kinetic energy list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "eeenergy" "561.38303067 0.000001") # e-e energy - list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "totenergy" "-252.63740050 0.000001") # total energy - list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "potential" "-415.81117477 0.000001") # potential energy + list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "totenergy" "-252.63553526 0.000001") # total energy + list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "potential" "-415.80930953 0.000001") # potential energy list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "ionion" "422.43052231 0.000001") # i-i energy list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "localecp" "-1432.09655360 0.000001") # localECP - list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "nonlocalecp" "32.47182585 0.000001") # nonlocalECP + list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "nonlocalecp" "32.47369109 0.000001") # nonlocalECP list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "samples" "9 0.0") # samples endif() diff --git a/tests/molecules/FeCO6_b3lyp_pyscf/CMakeLists.txt b/tests/molecules/FeCO6_b3lyp_pyscf/CMakeLists.txt index dcd4bffa0c..511f22bf51 100644 --- a/tests/molecules/FeCO6_b3lyp_pyscf/CMakeLists.txt +++ b/tests/molecules/FeCO6_b3lyp_pyscf/CMakeLists.txt @@ -53,11 +53,11 @@ if(QMC_MIXED_PRECISION) else() list(APPEND DET_FeCO6_PYSCF_SHORT "kinetic" "157.44334976 0.000001") # kinetic energy list(APPEND DET_FeCO6_PYSCF_SHORT "eeenergy" "564.18503814 0.000001") # e-e energy - list(APPEND DET_FeCO6_PYSCF_SHORT "totenergy" "-249.23219138 0.000001") # total energy - list(APPEND DET_FeCO6_PYSCF_SHORT "potential" "-406.67554113 0.000001") # potential energy + list(APPEND DET_FeCO6_PYSCF_SHORT "totenergy" "-249.23032571 0.000001") # total energy + list(APPEND DET_FeCO6_PYSCF_SHORT "potential" "-406.67367547 0.000001") # potential energy list(APPEND DET_FeCO6_PYSCF_SHORT "ionion" "422.43049172 0.000001") # i-i energy list(APPEND DET_FeCO6_PYSCF_SHORT "localecp" "-1420.56055990 0.000001") # localECP - list(APPEND DET_FeCO6_PYSCF_SHORT "nonlocalecp" "27.26948891 0.000001") # nonlocalECP + list(APPEND DET_FeCO6_PYSCF_SHORT "nonlocalecp" "27.27135457 0.000001") # nonlocalECP list(APPEND DET_FeCO6_PYSCF_SHORT "samples" "9 0.0") # samples endif() @@ -86,11 +86,11 @@ if(QMC_MIXED_PRECISION) else() list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "kinetic" "157.44334976 0.000001") # kinetic energy list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "eeenergy" "564.18503814 0.000001") # e-e energy - list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "totenergy" "-249.23219138 0.000001") # total energy - list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "potential" "-406.67554113 0.000001") # potential energy + list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "totenergy" "-249.23032571 0.000001") # total energy + list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "potential" "-406.67367547 0.000001") # potential energy list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "ionion" "422.43049172 0.000001") # i-i energy list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "localecp" "-1420.56055990 0.000001") # localECP - list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "nonlocalecp" "27.26948891 0.000001") # nonlocalECP + list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "nonlocalecp" "27.27135457 0.000001") # nonlocalECP list(APPEND DET_FeCO6_PYSCF_SHORT_BATCHED "samples" "9 0.0") # samples endif() diff --git a/tests/molecules/LiH_pp/CMakeLists.txt b/tests/molecules/LiH_pp/CMakeLists.txt index f33c214e69..36186dbe0e 100644 --- a/tests/molecules/LiH_pp/CMakeLists.txt +++ b/tests/molecules/LiH_pp/CMakeLists.txt @@ -168,20 +168,20 @@ if(NOT QMC_CUDA) list(APPEND DET_LIH_PP_XML_SCALARS "kinetic" "0.82744207 0.00027385") list(APPEND DET_LIH_PP_XML_SCALARS "totenergy" "-0.78495167 0.00027387") list(APPEND DET_LIH_PP_XML_SCALARS "eeenergy" "0.40036895 0.000001") - list(APPEND DET_LIH_PP_XML_SCALARS "potential" "-1.61239373 0.00000192") + list(APPEND DET_LIH_PP_XML_SCALARS "potential" "-1.61249693 0.00000192") list(APPEND DET_LIH_PP_XML_SCALARS "ionion" "0.33179338 0.000001") list(APPEND DET_LIH_PP_XML_SCALARS "localecp" "-2.39561420 0.00000213") - list(APPEND DET_LIH_PP_XML_SCALARS "nonlocalecp" "0.05105814 0.000001") + list(APPEND DET_LIH_PP_XML_SCALARS "nonlocalecp" "0.05095442 0.000001") list(APPEND DET_LIH_PP_XML_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_LIH_PP_XML_SCALARS "flux" "-0.44733048 0.00054106") else() list(APPEND DET_LIH_PP_XML_SCALARS "kinetic" "0.82737098 0.000001") - list(APPEND DET_LIH_PP_XML_SCALARS "totenergy" "-0.78502242 0.000001") + list(APPEND DET_LIH_PP_XML_SCALARS "totenergy" "-0.78512613 0.000001") list(APPEND DET_LIH_PP_XML_SCALARS "eeenergy" "0.40036884 0.000001") - list(APPEND DET_LIH_PP_XML_SCALARS "potential" "-1.61239340 0.000001") + list(APPEND DET_LIH_PP_XML_SCALARS "potential" "-1.61249710 0.000001") list(APPEND DET_LIH_PP_XML_SCALARS "ionion" "0.33179337 0.000001") list(APPEND DET_LIH_PP_XML_SCALARS "localecp" "-2.39561374 0.000001") - list(APPEND DET_LIH_PP_XML_SCALARS "nonlocalecp" "0.05105813 0.000001") + list(APPEND DET_LIH_PP_XML_SCALARS "nonlocalecp" "0.05095443 0.000001") list(APPEND DET_LIH_PP_XML_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_LIH_PP_XML_SCALARS "flux" "-0.44718758 0.000001") endif() @@ -203,20 +203,20 @@ if(NOT QMC_CUDA) list(APPEND DET_LIH_PP_HDF5_SCALARS "kinetic" "0.77796918 0.00031073") list(APPEND DET_LIH_PP_HDF5_SCALARS "totenergy" "-0.79725042 0.00031023") list(APPEND DET_LIH_PP_HDF5_SCALARS "eeenergy" "0.22789440 0.000001") - list(APPEND DET_LIH_PP_HDF5_SCALARS "potential" "-1.57521959 0.0000022") + list(APPEND DET_LIH_PP_HDF5_SCALARS "potential" "-1.57520943 0.0000022") list(APPEND DET_LIH_PP_HDF5_SCALARS "ionion" "0.33179338 0.000001") list(APPEND DET_LIH_PP_HDF5_SCALARS "localecp" "-2.13498816 0.00000215") - list(APPEND DET_LIH_PP_HDF5_SCALARS "nonlocalecp" "0.00008078 0.000001") + list(APPEND DET_LIH_PP_HDF5_SCALARS "nonlocalecp" "0.00009136 0.000001") list(APPEND DET_LIH_PP_HDF5_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_LIH_PP_HDF5_SCALARS "flux" "-0.31480187 0.0006186") else() list(APPEND DET_LIH_PP_HDF5_SCALARS "kinetic" "0.77797717 0.000001") - list(APPEND DET_LIH_PP_HDF5_SCALARS "totenergy" "-0.79724298 0.000001") + list(APPEND DET_LIH_PP_HDF5_SCALARS "totenergy" "-0.79723250 0.000001") list(APPEND DET_LIH_PP_HDF5_SCALARS "eeenergy" "0.22789450 0.000001") - list(APPEND DET_LIH_PP_HDF5_SCALARS "potential" "-1.57522014 0.000001") + list(APPEND DET_LIH_PP_HDF5_SCALARS "potential" "-1.57520957 0.000001") list(APPEND DET_LIH_PP_HDF5_SCALARS "ionion" "0.33179337 0.000001") list(APPEND DET_LIH_PP_HDF5_SCALARS "localecp" "-2.13498879 0.000001") - list(APPEND DET_LIH_PP_HDF5_SCALARS "nonlocalecp" "0.00008078 0.000001") + list(APPEND DET_LIH_PP_HDF5_SCALARS "nonlocalecp" "0.00009136 0.000001") list(APPEND DET_LIH_PP_HDF5_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_LIH_PP_HDF5_SCALARS "flux" "-0.31481816 0.000001") endif() diff --git a/tests/solids/NiO_a4_e48_pp/CMakeLists.txt b/tests/solids/NiO_a4_e48_pp/CMakeLists.txt index 4528f1a895..8c77e1fc15 100644 --- a/tests/solids/NiO_a4_e48_pp/CMakeLists.txt +++ b/tests/solids/NiO_a4_e48_pp/CMakeLists.txt @@ -275,7 +275,7 @@ else() if (QMC_CUDA) if (QMC_MIXED_PRECISION) if (QMC_COMPLEX) - list(APPEND DET_NIO_A4_E48_SCALARS "totenergy" "-368.01387642 0.02") + list(APPEND DET_NIO_A4_E48_SCALARS "totenergy" "-367.93568063 0.02") list(APPEND DET_NIO_A4_E48_SCALARS "kinetic" "227.02819132 0.04") list(APPEND DET_NIO_A4_E48_SCALARS "potential" "-595.04206774 0.04") list(APPEND DET_NIO_A4_E48_SCALARS "eeenergy" "81.17849017 0.02") @@ -284,75 +284,75 @@ else() list(APPEND DET_NIO_A4_E48_SCALARS "nonlocalecp" "-53.79387674 0.04") list(APPEND DET_NIO_A4_E48_SCALARS "samples" "9 0.0") else() - list(APPEND DET_NIO_A4_E48_SCALARS "totenergy" "-368.01570467 0.005") + list(APPEND DET_NIO_A4_E48_SCALARS "totenergy" "-367.93752593 0.005") list(APPEND DET_NIO_A4_E48_SCALARS "kinetic" "226.98058627 0.04") list(APPEND DET_NIO_A4_E48_SCALARS "potential" "-594.99629094 0.03") list(APPEND DET_NIO_A4_E48_SCALARS "eeenergy" "81.16692853 0.02") list(APPEND DET_NIO_A4_E48_SCALARS "ionion" "-239.29802876 0.00001") list(APPEND DET_NIO_A4_E48_SCALARS "localecp" "-383.05698828 0.05") - list(APPEND DET_NIO_A4_E48_SCALARS "nonlocalecp" "-53.80820243 0.02") + list(APPEND DET_NIO_A4_E48_SCALARS "nonlocalecp" "-53.72990665 0.02") list(APPEND DET_NIO_A4_E48_SCALARS "samples" "9 0.0") endif() else() if (QMC_COMPLEX) - list(APPEND DET_NIO_A4_E48_SCALARS "totenergy" "-372.55331921 0.001") + list(APPEND DET_NIO_A4_E48_SCALARS "totenergy" "-372.45087479 0.001") list(APPEND DET_NIO_A4_E48_SCALARS "kinetic" "247.38171356 0.02") - list(APPEND DET_NIO_A4_E48_SCALARS "potential" "-619.93503277 0.02") + list(APPEND DET_NIO_A4_E48_SCALARS "potential" "-619.83258835 0.02") list(APPEND DET_NIO_A4_E48_SCALARS "eeenergy" "71.41834542 0.003") list(APPEND DET_NIO_A4_E48_SCALARS "ionion" "-239.29802876 0.000005") list(APPEND DET_NIO_A4_E48_SCALARS "localecp" "-387.33820049 0.001") - list(APPEND DET_NIO_A4_E48_SCALARS "nonlocalecp" "-64.71714894 0.02") + list(APPEND DET_NIO_A4_E48_SCALARS "nonlocalecp" "-64.61448492 0.02") list(APPEND DET_NIO_A4_E48_SCALARS "samples" "9 0.0") else() - list(APPEND DET_NIO_A4_E48_SCALARS "totenergy" "-372.55344100 0.001") + list(APPEND DET_NIO_A4_E48_SCALARS "totenergy" "-372.45083151 0.001") list(APPEND DET_NIO_A4_E48_SCALARS "kinetic" "247.38108984 0.02") - list(APPEND DET_NIO_A4_E48_SCALARS "potential" "-619.93453084 0.02") + list(APPEND DET_NIO_A4_E48_SCALARS "potential" "-619.83192135 0.02") list(APPEND DET_NIO_A4_E48_SCALARS "eeenergy" "71.41823894 0.003") list(APPEND DET_NIO_A4_E48_SCALARS "ionion" "-239.29802876 0.000005") list(APPEND DET_NIO_A4_E48_SCALARS "localecp" "-387.33804996 0.001") - list(APPEND DET_NIO_A4_E48_SCALARS "nonlocalecp" "-64.71669106 0.02") + list(APPEND DET_NIO_A4_E48_SCALARS "nonlocalecp" "-64.61402767 0.02") list(APPEND DET_NIO_A4_E48_SCALARS "samples" "9 0.0") endif() endif() else() if (QMC_MIXED_PRECISION) if (QMC_COMPLEX) - list(APPEND DET_NIO_A4_E48_SCALARS "totenergy" "-374.47647484 0.0025") + list(APPEND DET_NIO_A4_E48_SCALARS "totenergy" "-373.92063531 0.0025") list(APPEND DET_NIO_A4_E48_SCALARS "kinetic" "265.55211345 0.02") - list(APPEND DET_NIO_A4_E48_SCALARS "potential" "-640.02858828 0.02") + list(APPEND DET_NIO_A4_E48_SCALARS "potential" "-639.47553334 0.02") list(APPEND DET_NIO_A4_E48_SCALARS "eeenergy" "95.18226407 0.003") list(APPEND DET_NIO_A4_E48_SCALARS "ionion" "-239.297920516 0.00003") list(APPEND DET_NIO_A4_E48_SCALARS "localecp" "-443.93228655 0.01") - list(APPEND DET_NIO_A4_E48_SCALARS "nonlocalecp" "-51.98071144 0.02") + list(APPEND DET_NIO_A4_E48_SCALARS "nonlocalecp" "-51.42459210 0.02") list(APPEND DET_NIO_A4_E48_SCALARS "samples" "9 0.0") else() - list(APPEND DET_NIO_A4_E48_SCALARS "totenergy" "-374.47668527 0.0025") + list(APPEND DET_NIO_A4_E48_SCALARS "totenergy" "-373.92013024 0.0025") list(APPEND DET_NIO_A4_E48_SCALARS "kinetic" "265.55149051 0.02") - list(APPEND DET_NIO_A4_E48_SCALARS "potential" "-640.02817578 0.02") + list(APPEND DET_NIO_A4_E48_SCALARS "potential" "-639.47717044 0.02") list(APPEND DET_NIO_A4_E48_SCALARS "eeenergy" "95.18251725 0.003") list(APPEND DET_NIO_A4_E48_SCALARS "ionion" "-239.297920516 0.00003") list(APPEND DET_NIO_A4_E48_SCALARS "localecp" "-443.93261163 0.01") - list(APPEND DET_NIO_A4_E48_SCALARS "nonlocalecp" "-51.98022703 0.02") + list(APPEND DET_NIO_A4_E48_SCALARS "nonlocalecp" "-51.42512744 0.02") list(APPEND DET_NIO_A4_E48_SCALARS "samples" "9 0.0") endif() else() if (QMC_COMPLEX) - list(APPEND DET_NIO_A4_E48_SCALARS "totenergy" "-370.40088524 0.001") + list(APPEND DET_NIO_A4_E48_SCALARS "totenergy" "-370.55897356 0.001") list(APPEND DET_NIO_A4_E48_SCALARS "kinetic" "289.74197931 0.02") - list(APPEND DET_NIO_A4_E48_SCALARS "potential" "-660.14286455 0.02") + list(APPEND DET_NIO_A4_E48_SCALARS "potential" "-660.30274039 0.02") list(APPEND DET_NIO_A4_E48_SCALARS "eeenergy" "80.56038781 0.003") list(APPEND DET_NIO_A4_E48_SCALARS "ionion" "-239.29802821 0.000002") list(APPEND DET_NIO_A4_E48_SCALARS "localecp" "-392.26505707 0.001") - list(APPEND DET_NIO_A4_E48_SCALARS "nonlocalecp" "-109.14016708 0.02") + list(APPEND DET_NIO_A4_E48_SCALARS "nonlocalecp" "-109.29992959 0.02") list(APPEND DET_NIO_A4_E48_SCALARS "samples" "9 0.0") else() - list(APPEND DET_NIO_A4_E48_SCALARS "totenergy" "-370.40091587 0.001") + list(APPEND DET_NIO_A4_E48_SCALARS "totenergy" "-370.56001680 0.001") list(APPEND DET_NIO_A4_E48_SCALARS "kinetic" "289.73576973 0.02") - list(APPEND DET_NIO_A4_E48_SCALARS "potential" "-660.13668559 0.02") + list(APPEND DET_NIO_A4_E48_SCALARS "potential" "-660.30813251 0.02") list(APPEND DET_NIO_A4_E48_SCALARS "eeenergy" "80.56139080 0.003") list(APPEND DET_NIO_A4_E48_SCALARS "ionion" "-239.29802821 0.000002") list(APPEND DET_NIO_A4_E48_SCALARS "localecp" "-392.26503661 0.001") - list(APPEND DET_NIO_A4_E48_SCALARS "nonlocalecp" "-109.13501158 0.02") + list(APPEND DET_NIO_A4_E48_SCALARS "nonlocalecp" "-109.30472876 0.02") list(APPEND DET_NIO_A4_E48_SCALARS "samples" "9 0.0") endif() endif() @@ -373,42 +373,42 @@ else() if (NOT QMC_CUDA) if (QMC_MIXED_PRECISION) if (QMC_COMPLEX) - list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "totenergy" "-371.19123332 0.0025") + list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "totenergy" "-371.04567464 0.0025") list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "kinetic" "248.14256182 0.02") - list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "potential" "-619.33379702 0.02") + list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "potential" "-619.18728581 0.02") list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "eeenergy" "75.55927802 0.003") list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "ionion" "-239.297920516 0.00003") list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "localecp" "-391.88851928 0.01") - list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "nonlocalecp" "-63.70670140 0.02") + list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "nonlocalecp" "-63.56079840 0.02") list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "samples" "9 0.0") else() - list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "totenergy" "-371.19141642 0.0025") + list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "totenergy" "-371.04577637 0.0025") list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "kinetic" "248.14277081 0.02") - list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "potential" "-619.33419103 0.02") + list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "potential" "-619.18454295 0.02") list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "eeenergy" "75.55880181 0.003") list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "ionion" "-239.297920516 0.00003") list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "localecp" "-391.88748382 0.01") - list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "nonlocalecp" "-63.70765466 0.02") + list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "nonlocalecp" "-63.55686890 0.02") list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "samples" "9 0.0") endif() else() if (QMC_COMPLEX) - list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "totenergy" "-371.19123036 0.001") + list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "totenergy" "-371.04649029 0.001") list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "kinetic" "248.13553181 0.02") - list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "potential" "-619.32676217 0.02") + list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "potential" "-619.18437480 0.02") list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "eeenergy" "75.55908504 0.003") list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "ionion" "-239.29802821 0.000002") list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "localecp" "-391.88718168 0.0015") - list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "nonlocalecp" "-63.70063733 0.02") + list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "nonlocalecp" "-63.55832834 0.02") list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "samples" "9 0.0") else() - list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "totenergy" "-371.19051087 0.001") + list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "totenergy" "-371.04724508 0.001") list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "kinetic" "248.13840975 0.02") - list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "potential" "-619.32892062 0.02") + list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "potential" "-619.18265461 0.02") list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "eeenergy" "75.55912430 0.003") list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "ionion" "-239.29802821 0.000002") list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "localecp" "-391.88648786 0.0015") - list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "nonlocalecp" "-63.70352885 0.02") + list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "nonlocalecp" "-63.55606971 0.02") list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "samples" "9 0.0") endif() endif() diff --git a/tests/solids/bccMo_2x1x1_SOREP/CMakeLists.txt b/tests/solids/bccMo_2x1x1_SOREP/CMakeLists.txt index a7574da84f..4633631cf0 100644 --- a/tests/solids/bccMo_2x1x1_SOREP/CMakeLists.txt +++ b/tests/solids/bccMo_2x1x1_SOREP/CMakeLists.txt @@ -80,13 +80,13 @@ if(QMC_COMPLEX) #Deterministic test if(NOT QMC_MIXED_PRECISION) - list(APPEND DET_BCC_MO_VMC_SCALARS "totenergy" "-136.89324595 0.000002") + list(APPEND DET_BCC_MO_VMC_SCALARS "totenergy" "-136.88596684 0.000002") list(APPEND DET_BCC_MO_VMC_SCALARS "kinetic" "48.19451127 0.000001") - list(APPEND DET_BCC_MO_VMC_SCALARS "potential" "-185.08775723 0.000002") + list(APPEND DET_BCC_MO_VMC_SCALARS "potential" "-185.08047811 0.000002") list(APPEND DET_BCC_MO_VMC_SCALARS "eeenergy" "0.73302788 0.000001") list(APPEND DET_BCC_MO_VMC_SCALARS "ionion" "-119.82754227 0.000002") list(APPEND DET_BCC_MO_VMC_SCALARS "localecp" "-90.13681859 0.000001") - list(APPEND DET_BCC_MO_VMC_SCALARS "nonlocalecp" "24.16055828 0.000001") + list(APPEND DET_BCC_MO_VMC_SCALARS "nonlocalecp" "24.16783601 0.000001") list(APPEND DET_BCC_MO_VMC_SCALARS "soecp" "-0.01698252 0.000001") list(APPEND DET_BCC_MO_VMC_SCALARS "samples" "144 0.0") @@ -102,13 +102,13 @@ if(QMC_COMPLEX) DET_BCC_MO_VMC_SCALARS # VMC ) - list(APPEND DET_BCC_MO_DMC_SCALARS "totenergy" "-135.29589113 0.000002") + list(APPEND DET_BCC_MO_DMC_SCALARS "totenergy" "-135.34041282 0.000002") list(APPEND DET_BCC_MO_DMC_SCALARS "kinetic" "29.19088964 0.000001") - list(APPEND DET_BCC_MO_DMC_SCALARS "potential" "-164.48678078 0.000002") + list(APPEND DET_BCC_MO_DMC_SCALARS "potential" "-164.53130247 0.000002") list(APPEND DET_BCC_MO_DMC_SCALARS "eeenergy" "-2.19402623 0.000001") list(APPEND DET_BCC_MO_DMC_SCALARS "ionion" "-119.82754227 0.000002") list(APPEND DET_BCC_MO_DMC_SCALARS "localecp" "-64.57264081 0.000001") - list(APPEND DET_BCC_MO_DMC_SCALARS "nonlocalecp" "22.11861933 0.000001") + list(APPEND DET_BCC_MO_DMC_SCALARS "nonlocalecp" "22.07409626 0.000001") list(APPEND DET_BCC_MO_DMC_SCALARS "soecp" "-0.01119080 0.000001") qmc_run_and_check( diff --git a/tests/solids/diamondC_1x1x1-Gaussian_pp/CMakeLists.txt b/tests/solids/diamondC_1x1x1-Gaussian_pp/CMakeLists.txt index e550d8f3ec..142ad023fb 100644 --- a/tests/solids/diamondC_1x1x1-Gaussian_pp/CMakeLists.txt +++ b/tests/solids/diamondC_1x1x1-Gaussian_pp/CMakeLists.txt @@ -59,20 +59,20 @@ if(NOT QMC_CUDA) if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND_SCALARS "totenergy" "-10.26910069 0.000222") list(APPEND DET_DIAMOND_SCALARS "kinetic" "10.15426733 0.000221") - list(APPEND DET_DIAMOND_SCALARS "potential" "-20.42336801 0.000005") + list(APPEND DET_DIAMOND_SCALARS "potential" "-20.42328009 0.000005") list(APPEND DET_DIAMOND_SCALARS "eeenergy" "-1.329163913 0.000003") list(APPEND DET_DIAMOND_SCALARS "ionion" "-12.77567012 0.000001") list(APPEND DET_DIAMOND_SCALARS "localecp" "-6.762353003 0.000007") - list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "0.443819041 0.000001") + list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "0.44390473 0.000001") list(APPEND DET_DIAMOND_SCALARS "samples" "9 0.0") else() - list(APPEND DET_DIAMOND_SCALARS "totenergy" "-10.26902520 0.000001") + list(APPEND DET_DIAMOND_SCALARS "totenergy" "-10.26894006 0.000001") list(APPEND DET_DIAMOND_SCALARS "kinetic" "10.15433651 0.000001") - list(APPEND DET_DIAMOND_SCALARS "potential" "-20.42336170 0.000001") + list(APPEND DET_DIAMOND_SCALARS "potential" "-20.42327657 0.000001") list(APPEND DET_DIAMOND_SCALARS "eeenergy" "-1.32916126 0.000001") list(APPEND DET_DIAMOND_SCALARS "ionion" "-12.77566743 0.000001") list(APPEND DET_DIAMOND_SCALARS "localecp" "-6.76235283 0.000001") - list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "0.44381981 0.000001") + list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "0.44390498 0.000001") list(APPEND DET_DIAMOND_SCALARS "samples" "9 0.0") endif() diff --git a/tests/solids/diamondC_1x1x1-Gaussian_pp_MSD/CMakeLists.txt b/tests/solids/diamondC_1x1x1-Gaussian_pp_MSD/CMakeLists.txt index 3b44d88877..35f67a9be0 100644 --- a/tests/solids/diamondC_1x1x1-Gaussian_pp_MSD/CMakeLists.txt +++ b/tests/solids/diamondC_1x1x1-Gaussian_pp_MSD/CMakeLists.txt @@ -52,16 +52,16 @@ if(NOT QMC_CUDA) list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "potential" "-22.62934328 0.00001") list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "eeenergy" "-2.50996032 0.000002") list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "localecp" "-7.67975015 0.00001") - list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "nonlocalecp" "0.33603735 0.000005") + list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "nonlocalecp" "0.33604476 0.000005") list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "ionion" "-12.77567016 0.000001") if(QMC_COMPLEX) #DMC list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "totenergy" "-10.99915119 0.00002") list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "kinetic" "11.94458085 0.00002") - list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "potential" "-22.94373204 0.000003") + list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "potential" "-22.94378393 0.000003") list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "eeenergy" "-2.97216487 0.000002") list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "localecp" "-6.84338204 0.000002") - list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "nonlocalecp" "-0.35251498 0.000002") + list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "nonlocalecp" "-0.35256283 0.000002") list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "ionion" "-12.77567016 0.000001") else() #DMC @@ -75,30 +75,30 @@ if(NOT QMC_CUDA) endif() else() #VMC - list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "totenergy" "-10.62293307 0.000001") + list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "totenergy" "-10.62292565 0.000001") list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "kinetic" "12.00640819 0.000001") - list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "potential" "-22.62934126 0.000001") + list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "potential" "-22.62933384 0.000001") list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "eeenergy" "-2.50995954 0.000001") list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "localecp" "-7.67975160 0.000001") - list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "nonlocalecp" "0.33603731 0.000001") + list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "nonlocalecp" "0.33604476 0.000001") list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "ionion" "-12.77566743 0.000001") if(QMC_COMPLEX) #DMC - list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "totenergy" "-10.99915141 0.000001") + list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "totenergy" "-10.99920259 0.000001") list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "kinetic" "11.94457971 0.000001") - list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "potential" "-22.94373111 0.000001") + list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "potential" "-22.94378230 0.000001") list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "eeenergy" "-2.97216524 0.000001") list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "localecp" "-6.84338340 0.000001") - list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "nonlocalecp" "-0.35251504 0.000001") + list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "nonlocalecp" "-0.35256619 0.000001") list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "ionion" "-12.77566743 0.000001") else() #DMC - list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "totenergy" "-10.63742384 0.000001") + list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "totenergy" "-10.63742902 0.000001") list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "kinetic" "12.07372470 0.000001") - list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "potential" "-22.71114854 0.000001") + list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "potential" "-22.71115372 0.000001") list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "eeenergy" "-2.72638698 0.000001") list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "localecp" "-7.91851937 0.000001") - list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "nonlocalecp" "0.70942524 0.000001") + list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "nonlocalecp" "0.70942010 0.000001") list(APPEND det_diamondC_1x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "ionion" "-12.77566743 0.000001") endif() endif() diff --git a/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt b/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt index 83c4879bd7..2b6ad0e42c 100644 --- a/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt +++ b/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt @@ -1235,24 +1235,24 @@ if(NOT QMC_CUDA) # deterministic scalar tests if(QMC_MIXED_PRECISION) - list(APPEND DET_DIAMOND_SCALARS "totenergy" "-10.65155712 0.00001582") + list(APPEND DET_DIAMOND_SCALARS "totenergy" "-10.65021596 0.00001582") list(APPEND DET_DIAMOND_SCALARS "kinetic" "16.03245992 0.00001650") - list(APPEND DET_DIAMOND_SCALARS "potential" "-26.68401704 0.00000819") + list(APPEND DET_DIAMOND_SCALARS "potential" "-26.68267474 0.00000819") list(APPEND DET_DIAMOND_SCALARS "eeenergy" "-1.64876197 0.00000211") list(APPEND DET_DIAMOND_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_SCALARS "localecp" "-13.45055537 0.00000725") - list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "1.19097047 0.00000439") + list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "1.19231153 0.00000439") list(APPEND DET_DIAMOND_SCALARS "mpc" "-1.45236931 0.00000196") list(APPEND DET_DIAMOND_SCALARS "samples" "9 0.0") list(APPEND DET_DIAMOND_SCALARS "flux" "-14.25663444 0.00005886") else() - list(APPEND DET_DIAMOND_SCALARS "totenergy" "-10.65156025 0.000001") + list(APPEND DET_DIAMOND_SCALARS "totenergy" "-10.65021864 0.000001") list(APPEND DET_DIAMOND_SCALARS "kinetic" "16.03245759 0.000001") - list(APPEND DET_DIAMOND_SCALARS "potential" "-26.68401784 0.000001") + list(APPEND DET_DIAMOND_SCALARS "potential" "-26.68267623 0.000001") list(APPEND DET_DIAMOND_SCALARS "eeenergy" "-1.64876057 0.000001") list(APPEND DET_DIAMOND_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_SCALARS "localecp" "-13.45055710 0.000001") - list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "1.19096740 0.000001") + list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "1.19230887 0.000001") list(APPEND DET_DIAMOND_SCALARS "mpc" "-1.45236706 0.000001") list(APPEND DET_DIAMOND_SCALARS "samples" "9 0.0") list(APPEND DET_DIAMOND_SCALARS "flux" "-14.25663001 0.000001") @@ -1271,24 +1271,24 @@ if(NOT QMC_CUDA) ) if(QMC_MIXED_PRECISION) - list(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-10.14873515 0.00001992") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-10.14834087 0.00001992") list(APPEND DET_DIAMOND_EXCITED_SCALARS "kinetic" "14.67050590 0.00001980") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "potential" "-24.81924106 0.00001931") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "potential" "-24.81885848 0.00001931") list(APPEND DET_DIAMOND_EXCITED_SCALARS "eeenergy" "-3.54361899 0.00001190") list(APPEND DET_DIAMOND_EXCITED_SCALARS "ionion" "-12.77567050 0.000001") list(APPEND DET_DIAMOND_EXCITED_SCALARS "localecp" "-8.35089725 0.00005") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "-0.14905431 0.00002") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "-0.14867641 0.00002") list(APPEND DET_DIAMOND_EXCITED_SCALARS "mpc" "-3.24606471 0.00001149") list(APPEND DET_DIAMOND_EXCITED_SCALARS "samples" "9 0.0") list(APPEND DET_DIAMOND_EXCITED_SCALARS "flux" "-3.81746292 0.0001") else() - list(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-10.14872875 0.000001") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-10.14833448 0.000001") list(APPEND DET_DIAMOND_EXCITED_SCALARS "kinetic" "14.67051169 0.000001") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "potential" "-24.81924044 0.000001") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "potential" "-24.81884682 0.000001") list(APPEND DET_DIAMOND_EXCITED_SCALARS "eeenergy" "-3.54361900 0.000001") list(APPEND DET_DIAMOND_EXCITED_SCALARS "ionion" "-12.77566767 0.000001") list(APPEND DET_DIAMOND_EXCITED_SCALARS "localecp" "-8.35088811 0.000001") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "-0.14906566 0.000001") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "-0.14867158 0.000001") list(APPEND DET_DIAMOND_EXCITED_SCALARS "mpc" "-3.24606659 0.000001") list(APPEND DET_DIAMOND_EXCITED_SCALARS "samples" "9 0.0") list(APPEND DET_DIAMOND_EXCITED_SCALARS "flux" "-3.81745231 0.000001") @@ -1307,24 +1307,24 @@ if(NOT QMC_CUDA) ) if(QMC_MIXED_PRECISION) - list(APPEND DET_DIAMOND_MESHF_SCALARS "totenergy" "-10.65627080 0.00022771") + list(APPEND DET_DIAMOND_MESHF_SCALARS "totenergy" "-10.65736954 0.00022771") list(APPEND DET_DIAMOND_MESHF_SCALARS "kinetic" "12.60307264 0.00022263") - list(APPEND DET_DIAMOND_MESHF_SCALARS "potential" "-23.25934345 0.00001348") + list(APPEND DET_DIAMOND_MESHF_SCALARS "potential" "-23.26040613 0.00001348") list(APPEND DET_DIAMOND_MESHF_SCALARS "eeenergy" "-3.48893504 0.00000280") list(APPEND DET_DIAMOND_MESHF_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_MESHF_SCALARS "localecp" "-8.52555859 0.00002025") - list(APPEND DET_DIAMOND_MESHF_SCALARS "nonlocalecp" "1.53082035 0.00000811") + list(APPEND DET_DIAMOND_MESHF_SCALARS "nonlocalecp" "1.52975113 0.00000811") list(APPEND DET_DIAMOND_MESHF_SCALARS "mpc" "-3.34182284 0.00000307") list(APPEND DET_DIAMOND_MESHF_SCALARS "samples" "9 0.0") list(APPEND DET_DIAMOND_MESHF_SCALARS "flux" "13.85794896 0.00099470") else() - list(APPEND DET_DIAMOND_MESHF_SCALARS "totenergy" "-10.65617656 0.000001") + list(APPEND DET_DIAMOND_MESHF_SCALARS "totenergy" "-10.65723898 0.000001") list(APPEND DET_DIAMOND_MESHF_SCALARS "kinetic" "12.60316496 0.000001") - list(APPEND DET_DIAMOND_MESHF_SCALARS "potential" "-23.25934152 0.000001") + list(APPEND DET_DIAMOND_MESHF_SCALARS "potential" "-23.26040394 0.000001") list(APPEND DET_DIAMOND_MESHF_SCALARS "eeenergy" "-3.48893469 0.000001") list(APPEND DET_DIAMOND_MESHF_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_MESHF_SCALARS "localecp" "-8.52555807 0.000001") - list(APPEND DET_DIAMOND_MESHF_SCALARS "nonlocalecp" "1.53081881 0.000001") + list(APPEND DET_DIAMOND_MESHF_SCALARS "nonlocalecp" "1.52975625 0.000001") list(APPEND DET_DIAMOND_MESHF_SCALARS "mpc" "-3.34182165 0.000001") list(APPEND DET_DIAMOND_MESHF_SCALARS "samples" "9 0.0") list(APPEND DET_DIAMOND_MESHF_SCALARS "flux" "13.85780746 0.000001") @@ -1343,24 +1343,24 @@ if(NOT QMC_CUDA) ) if(QMC_MIXED_PRECISION) - list(APPEND DET_DIAMOND_KSPACE_SCALARS "totenergy" "-10.42800920 0.00001226") + list(APPEND DET_DIAMOND_KSPACE_SCALARS "totenergy" "-10.43066035 0.00001226") list(APPEND DET_DIAMOND_KSPACE_SCALARS "kinetic" "11.79557753 0.00001421") - list(APPEND DET_DIAMOND_KSPACE_SCALARS "potential" "-22.22358673 0.00000791") + list(APPEND DET_DIAMOND_KSPACE_SCALARS "potential" "-22.22624477 0.00000791") list(APPEND DET_DIAMOND_KSPACE_SCALARS "eeenergy" "-1.30357070 0.00000629") list(APPEND DET_DIAMOND_KSPACE_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_KSPACE_SCALARS "localecp" "-9.17379702 0.00001481") - list(APPEND DET_DIAMOND_KSPACE_SCALARS "nonlocalecp" "1.02945115 0.00000270") + list(APPEND DET_DIAMOND_KSPACE_SCALARS "nonlocalecp" "1.02680376 0.00000270") list(APPEND DET_DIAMOND_KSPACE_SCALARS "mpc" "-1.00378374 0.00000754") list(APPEND DET_DIAMOND_KSPACE_SCALARS "samples" "9 0.0") list(APPEND DET_DIAMOND_KSPACE_SCALARS "flux" "-10.16222861 0.00006170") else() - list(APPEND DET_DIAMOND_KSPACE_SCALARS "totenergy" "-10.42800966 0.000001") + list(APPEND DET_DIAMOND_KSPACE_SCALARS "totenergy" "-10.43065963 0.000001") list(APPEND DET_DIAMOND_KSPACE_SCALARS "kinetic" "11.79557948 0.000001") - list(APPEND DET_DIAMOND_KSPACE_SCALARS "potential" "-22.22358913 0.000001") + list(APPEND DET_DIAMOND_KSPACE_SCALARS "potential" "-22.22623911 0.000001") list(APPEND DET_DIAMOND_KSPACE_SCALARS "eeenergy" "-1.30357077 0.000001") list(APPEND DET_DIAMOND_KSPACE_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_KSPACE_SCALARS "localecp" "-9.17380267 0.000001") - list(APPEND DET_DIAMOND_KSPACE_SCALARS "nonlocalecp" "1.02945187 0.000001") + list(APPEND DET_DIAMOND_KSPACE_SCALARS "nonlocalecp" "1.02680176 0.000001") list(APPEND DET_DIAMOND_KSPACE_SCALARS "mpc" "-1.00378421 0.000001") list(APPEND DET_DIAMOND_KSPACE_SCALARS "samples" "9 0.0") list(APPEND DET_DIAMOND_KSPACE_SCALARS "flux" "-10.16222139 0.000001") @@ -1381,23 +1381,23 @@ if(NOT QMC_CUDA) endif() if(QMC_MIXED_PRECISION) - list(APPEND DET_DIAMOND_DMC_SCALARS "totenergy" "-10.52336521 0.00001129") + list(APPEND DET_DIAMOND_DMC_SCALARS "totenergy" "-10.52331645 0.00001129") list(APPEND DET_DIAMOND_DMC_SCALARS "kinetic" "4.49057680 0.00001257") - list(APPEND DET_DIAMOND_DMC_SCALARS "potential" "-15.01394201 0.00000253") + list(APPEND DET_DIAMOND_DMC_SCALARS "potential" "-15.01388990 0.00000253") list(APPEND DET_DIAMOND_DMC_SCALARS "eeenergy" "0.83205956 0.00000157") list(APPEND DET_DIAMOND_DMC_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_SCALARS "localecp" "-4.00159178 0.00000147") - list(APPEND DET_DIAMOND_DMC_SCALARS "nonlocalecp" "0.93126037 0.000001") + list(APPEND DET_DIAMOND_DMC_SCALARS "nonlocalecp" "0.93131260 0.000001") list(APPEND DET_DIAMOND_DMC_SCALARS "mpc" "1.40050428 0.00000225") list(APPEND DET_DIAMOND_DMC_SCALARS "samples" "9 0.0") else() - list(APPEND DET_DIAMOND_DMC_SCALARS "totenergy" "-10.52335525 0.000001") + list(APPEND DET_DIAMOND_DMC_SCALARS "totenergy" "-10.52330287 0.000001") list(APPEND DET_DIAMOND_DMC_SCALARS "kinetic" "4.49059156 0.000001") - list(APPEND DET_DIAMOND_DMC_SCALARS "potential" "-15.01394682 0.000001") + list(APPEND DET_DIAMOND_DMC_SCALARS "potential" "-15.01389443 0.000001") list(APPEND DET_DIAMOND_DMC_SCALARS "eeenergy" "0.83205797 0.000001") list(APPEND DET_DIAMOND_DMC_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_SCALARS "localecp" "-4.00159889 0.000001") - list(APPEND DET_DIAMOND_DMC_SCALARS "nonlocalecp" "0.93126167 0.000001") + list(APPEND DET_DIAMOND_DMC_SCALARS "nonlocalecp" "0.93131392 0.000001") list(APPEND DET_DIAMOND_DMC_SCALARS "mpc" "1.40050042 0.000001") list(APPEND DET_DIAMOND_DMC_SCALARS "samples" "9 0.0") endif() @@ -1415,23 +1415,23 @@ if(NOT QMC_CUDA) ) if(QMC_MIXED_PRECISION) - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-9.83788669 0.00001562") + list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-9.83668425 0.00001562") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "kinetic" "9.63546916 0.00001143") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "potential" "-19.47335586 0.00000463") + list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "potential" "-19.47214772 0.00000463") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "eeenergy" "-2.70238228 0.00000125") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "ionion" "-12.77567050 0.000001") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "localecp" "-4.36957276 0.0000047") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "0.37426968 0.000001 ") + list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "0.37547763 0.000001 ") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "mpc" "-2.42116567 0.000001") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "samples" "9 0.0") else() - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-9.83788331 0.000001") + list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-9.83667502 0.000001") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "kinetic" "9.63547298 0.000001") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "potential" "-19.47335629 0.000001") + list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "potential" "-19.47214800 0.000001") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "eeenergy" "-2.70238234 0.000001") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "ionion" "-12.77566767 0.000001") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "localecp" "-4.36957578 0.000001") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "0.37426950 0.000001") + list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "0.37547753 0.000001") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "mpc" "-2.421165687 0.000001") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "samples" "9 0.0") endif() @@ -1450,64 +1450,64 @@ if(NOT QMC_CUDA) if(QMC_MIXED_PRECISION) # DMC cycle 1 - list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "totenergy" "-9.53153130 0.0000139") + list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "totenergy" "-9.53121536 0.0000139") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "kinetic" "9.00930034 0.00001647") - list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "potential" "-18.54083164 0.00000446") + list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "potential" "-18.54051114 0.00000446") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "eeenergy" "-2.11983595 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "localecp" "-4.36659965 0.00000448") - list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "nonlocalecp" "0.72127412 0.00000178") + list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "nonlocalecp" "0.72159739 0.00000178") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "mpc" "-1.93675985 0.00000122") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "samples" "9 0.0") # DMC cycle 2 - list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "totenergy" "-10.56917392 0.000027") + list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "totenergy" "-10.56881667 0.000027") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "kinetic" "14.41362921 0.00003329") - list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "potential" "-24.98280313 0.00003051") + list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "potential" "-24.98245366 0.00003051") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "eeenergy" "-2.89879032 0.00000133") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "localecp" "-15.41387689 0.00001471") - list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "nonlocalecp" "6.10553425 0.00001448") + list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "nonlocalecp" "6.10588419 0.00001448") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "mpc" "-2.61905734 0.00000179") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "samples" "9 0.0") # DMC cycle 3 - list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "totenergy" "-8.93215498 0.00001861") + list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "totenergy" "-8.93222965 0.00001861") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "kinetic" "19.70827934 0.00003064") - list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "potential" "-28.64043432 0.00001851") + list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "potential" "-28.64051062 0.00001851") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "eeenergy" "-1.15369571 0.00000776") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "localecp" "-16.18244873 0.00001536") - list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "nonlocalecp" "1.47138028 0.00000689") + list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "nonlocalecp" "1.47130834 0.00000689") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "mpc" "-0.80671517 0.00000857") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "samples" "9 0.0") else() # DMC cycle 1 - list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "totenergy" "-9.53151951 0.000001") + list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "totenergy" "-9.53119806 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "kinetic" "9.00930862 0.000001") - list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "potential" "-18.54082813 0.000001") + list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "potential" "-18.54050668 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "eeenergy" "-2.11983454 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "localecp" "-4.36660098 0.000001") - list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "nonlocalecp" "0.72127483 0.000001") + list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "nonlocalecp" "0.72159631 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "mpc" "-1.93675646 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "samples" "9 0.0") # DMC cycle 2 - list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "totenergy" "-10.56915192 0.000001") + list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "totenergy" "-10.56879581 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "kinetic" "14.41364745 0.000001") - list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "potential" "-24.98279937 0.000001") + list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "potential" "-24.98244325 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "eeenergy" "-2.89879008 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "localecp" "-15.41389327 0.000001") - list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "nonlocalecp" "6.10555142 0.000001") + list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "nonlocalecp" "6.10590756 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "mpc" "-2.61905530 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "samples" "9 0.0") # DMC cycle 3 - list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "totenergy" "-8.93215447 0.000001") + list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "totenergy" "-8.93222899 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "kinetic" "19.70828644 0.000001") - list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "potential" "-28.64044091 0.000001") + list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "potential" "-28.64051544 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "eeenergy" "-1.15369726 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "localecp" "-16.18246211 0.000001") - list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "nonlocalecp" "1.47138589 0.000001") + list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "nonlocalecp" "1.47131139 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "mpc" "-0.80671598 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "samples" "9 0.0") endif() @@ -1530,84 +1530,84 @@ if(NOT QMC_CUDA) if(QMC_MIXED_PRECISION) # VMC cycle 1 - list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "totenergy" "-10.51638314 0.00000925") + list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "totenergy" "-10.51887495 0.00000925") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "kinetic" "12.21076917 0.00000858") - list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "potential" "-22.72715231 0.00000257") + list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "potential" "-22.72964386 0.00000257") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "eeenergy" "-1.39227245 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "localecp" "-8.27168446 0.0000035") - list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "nonlocalecp" "-0.28752524 0.00000126") + list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "nonlocalecp" "-0.29001602 0.00000126") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "mpc" "-0.95019080 0.00000112") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "samples" "18 0.0") # VMC cycle 2 - list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "totenergy" "-10.56982090 0.00001796") + list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "totenergy" "-10.57006353 0.00001796") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "kinetic" "13.81347725 0.0000143") - list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "potential" "-24.38329815 0.00000366") + list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "potential" "-24.38354103 0.00000366") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "eeenergy" "-2.08653505 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "localecp" "-10.59945535 0.00000897") - list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "nonlocalecp" "1.07836240 0.00000743") + list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "nonlocalecp" "1.07811994 0.00000743") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "mpc" "-2.00098290 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "samples" "18 0.0") # DMC cycle 1 - list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "totenergy" "-10.53594970 0.00000979") + list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "totenergy" "-10.53543619 0.00000979") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "kinetic" "7.04049333 0.00000959") - list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "potential" "-17.57644302 0.00000443") + list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "potential" "-17.57593026 0.00000443") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "eeenergy" "-1.15002939 0.00000344") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "localecp" "-3.78048184 0.00000184") - list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "nonlocalecp" "0.12973836 0.000001") + list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "nonlocalecp" "0.13025148 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "mpc" "-1.01499425 0.00000365") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "samples" "18 0.0") # DMC cycle2 - list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "totenergy" "-9.72330854 0.0000083") + list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "totenergy" "-9.72346878 0.0000083") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "kinetic" "11.45079701 0.00000847") - list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "potential" "-21.17410555 0.00000232") + list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "potential" "-21.17426291 0.00000232") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "eeenergy" "-1.73937136 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "localecp" "-8.33546910 0.00000206") - list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "nonlocalecp" "1.67640507 0.00000168") + list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "nonlocalecp" "1.67624709 0.00000168") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "mpc" "-1.50889162 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "samples" "18 0.0") else() # VMC cycle 1 - list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "totenergy" "-10.51637540 0.000001") + list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "totenergy" "-10.51886527 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "kinetic" "12.21077547 0.000001") - list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "potential" "-22.72715088 0.000001") + list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "potential" "-22.72964075 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "eeenergy" "-1.39227187 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "localecp" "-8.27169251 0.000001") - list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "nonlocalecp" "-0.28751906 0.000001") + list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "nonlocalecp" "-0.29000890 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "mpc" "-0.95018933 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "samples" "18 0.0") # VMC cycle 2 - list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "totenergy" "-10.56981990 0.000001") + list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "totenergy" "-10.57006352 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "kinetic" "13.81348242 0.000001") - list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "potential" "-24.38330232 0.000001") + list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "potential" "-24.38354594 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "eeenergy" "-2.08653334 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "localecp" "-10.59945467 0.000001") - list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "nonlocalecp" "1.07835313 0.000001") + list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "nonlocalecp" "1.07810954 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "mpc" "-2.00098039 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "samples" "18 0.0") # DMC cycle 1 - list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "totenergy" "-10.53594951 0.000001") + list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "totenergy" "-10.53543619 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "kinetic" "7.04048475 0.000001") - list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "potential" "-17.57643425 0.000001") + list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "potential" "-17.57592094 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "eeenergy" "-1.15002397 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "localecp" "-3.78048098 0.000001") - list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "nonlocalecp" "0.12973814 0.000001") + list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "nonlocalecp" "0.13025148 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "mpc" "-1.01498843 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "samples" "18 0.0") # DMC cycle 2 - list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "totenergy" "-9.72330413 0.000001") + list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "totenergy" "-9.72346093 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "kinetic" "11.45079979 0.000001") - list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "potential" "-21.17410392 0.000001") + list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "potential" "-21.17426072 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "eeenergy" "-1.73936902 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "localecp" "-8.33547227 0.000001") - list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "nonlocalecp" "1.67640481 0.000001") + list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "nonlocalecp" "1.67624804 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "mpc" "-1.50888780 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "samples" "18 0.0") endif() @@ -1652,24 +1652,24 @@ if(NOT QMC_CUDA) AND (NOT QMC_CUDA) AND (NOT QMC_COMPLEX)) # DMC cycle 1 - list(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "totenergy" "-11.15181221 0.000001") - list(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "kinetic" "11.34674025 0.000001") - list(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "potential" "-22.49855246 0.000001") - list(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "eeenergy" "-2.72967451 0.000001") + list(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "totenergy" "-10.77242244 0.000001") + list(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "kinetic" "11.31489895 0.000001") + list(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "potential" "-22.08732139 0.000001") + list(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "eeenergy" "-3.20777721 0.000001") list(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "ionion" "-12.77567000 0.000001") - list(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "localecp" "-8.36105699 0.000001") - list(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "nonlocalecp" "1.36784653 0.000001") - list(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "mpc" "-2.66313760 0.000001") - list(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "samples" "16 0.0") + list(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "localecp" "-7.31306387 0.000001") + list(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "nonlocalecp" "1.20918714 0.000001") + list(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "mpc" "-3.10215768 0.000001") + list(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "samples" "15 0.0") # DMC cycle 2 - list(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "totenergy" "-10.20986762 0.000001") - list(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "kinetic" "18.37238410 0.000001") - list(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "potential" "-28.58225171 0.000001") - list(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "eeenergy" "-3.11131238 0.000001") + list(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "totenergy" "-10.18494655 0.000001") + list(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "kinetic" "13.02680354 0.000001") + list(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "potential" "-23.21175009 0.000001") + list(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "eeenergy" "-2.77542078 0.000001") list(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "ionion" "-12.77567000 0.000001") - list(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "localecp" "-11.73812555 0.000001") - list(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "nonlocalecp" "-0.95714628 0.000001") - list(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "mpc" "-3.02667676 0.000001") + list(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "localecp" "-8.59996640 0.000001") + list(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "nonlocalecp" "0.93930455 0.000001") + list(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "mpc" "-2.48119177 0.000001") list(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "samples" "18 0.0") qmc_run_and_check( @@ -1689,60 +1689,60 @@ if(NOT QMC_CUDA) if(QMC_MIXED_PRECISION) #v0 - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "totenergy" "-10.42651055 0.00001861") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "kinetic" "11.48229728 0.00003064") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "potential" "-21.90880783 0.00000232") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "eeenergy" "-0.67589206 0.00000776") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "totenergy" "-10.44253935 0.00001861") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "kinetic" "11.35705140 0.00003064") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "potential" "-21.79959076 0.00000232") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "eeenergy" "-0.69361370 0.00000776") list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "ionion" "-12.77567000 0.000001") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "localecp" "-9.78247447 0.00001536") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "nonlocalecp" "1.32522613 0.00000689") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "mpc" "-0.21084535 0.00000857") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "localecp" "-9.65190864 0.00001536") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "nonlocalecp" "1.32159905 0.00000689") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "mpc" "-0.23519803 0.00000857") #v1 - list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "totenergy" "-10.54268674 0.00001861") - list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "kinetic" "12.77628499 0.00003064") - list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "potential" "-23.31897173 0.00000232") - list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "eeenergy" "-1.31114214 0.00000776") + list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "totenergy" "-10.49290122 0.00001861") + list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "kinetic" "12.78036761 0.00003064") + list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "potential" "-23.27326883 0.00000232") + list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "eeenergy" "-1.36300017 0.00000776") list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "ionion" "-12.77567000 0.000001") - list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "localecp" "-10.27012915 0.00001536") - list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "nonlocalecp" "1.03796700 0.00000689") - list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "mpc" "-0.92001369 0.00000857") + list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "localecp" "-10.21261249 0.00001536") + list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "nonlocalecp" "1.07801130 0.00000689") + list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "mpc" "-0.98142311 0.00000857") #v3 - list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "totenergy" "-10.51052857 0.00001861") - list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "kinetic" "13.90624896 0.00003064") - list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "potential" "-24.41677753 0.00000232") - list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "eeenergy" "-1.87361999 0.00000776") + list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "totenergy" "-10.51064257 0.00001861") + list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "kinetic" "14.08671956 0.00003064") + list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "potential" "-24.59736212 0.00000232") + list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "eeenergy" "-1.90175515 0.00000776") list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "ionion" "-12.77567000 0.000001") - list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "localecp" "-11.03942941 0.00001536") - list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "nonlocalecp" "1.27193930 0.00000689") - list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "mpc" "-1.55631603 0.00000857") + list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "localecp" "-11.18722424 0.00001536") + list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "nonlocalecp" "1.26728473 0.00000689") + list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "mpc" "-1.59078038 0.00000857") else() #v0 - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "totenergy" "-10.42651055 0.000001") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "kinetic" "11.48229728 0.000001") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "potential" "-21.90880783 0.000001") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "eeenergy" "-0.67589206 0.000001") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "totenergy" "-10.44253935 0.000001") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "kinetic" "11.35705140 0.000001") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "potential" "-21.79959076 0.000001") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "eeenergy" "-0.69361370 0.000001") list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "ionion" "-12.77567000 0.000001") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "localecp" "-9.78247447 0.000001") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "nonlocalecp" "1.32522613 0.000001") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "mpc" "-0.21084535 0.000001") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "localecp" "-9.65190864 0.000001") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "nonlocalecp" "1.32159905 0.000001") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "mpc" "-0.23519803 0.000001") #v1 - list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "totenergy" "-10.54268674 0.000001") - list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "kinetic" "12.77628499 0.000001") - list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "potential" "-23.31897173 0.000001") - list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "eeenergy" "-1.31114214 0.000001") + list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "totenergy" "-10.49290122 0.000001") + list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "kinetic" "12.78036761 0.000001") + list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "potential" "-23.27326883 0.000001") + list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "eeenergy" "-1.36300017 0.000001") list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "ionion" "-12.77567000 0.000001") - list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "localecp" "-10.27012915 0.000001") - list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "nonlocalecp" "1.03796700 0.000001") - list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "mpc" "-0.92001369 0.000001") + list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "localecp" "-10.21261249 0.000001") + list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "nonlocalecp" "1.07801130 0.000001") + list(APPEND DET_DIAMOND_DMC_TM2_SCALARS "mpc" "-0.98142311 0.000001") #v3 - list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "totenergy" "-10.51052857 0.000001") - list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "kinetic" "13.90624896 0.000001") - list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "potential" "-24.41677753 0.000001") - list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "eeenergy" "-1.87361999 0.000001") + list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "totenergy" "-10.51064257 0.000001") + list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "kinetic" "14.08671956 0.000001") + list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "potential" "-24.59736212 0.000001") + list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "eeenergy" "-1.90175515 0.000001") list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "ionion" "-12.77567000 0.000001") - list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "localecp" "-11.03942941 0.000001") - list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "nonlocalecp" "1.27193930 0.000001") - list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "mpc" "-1.55631603 0.000001") + list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "localecp" "-11.18722424 0.000001") + list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "nonlocalecp" "1.26728473 0.000001") + list(APPEND DET_DIAMOND_DMC_TM3_SCALARS "mpc" "-1.59078038 0.000001") endif() qmc_run_and_check( @@ -1763,60 +1763,60 @@ if(NOT QMC_CUDA) if(QMC_MIXED_PRECISION) #v0 - list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "totenergy" "-10.34873615 0.00001861") + list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "totenergy" "-10.34857080 0.00001861") list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "kinetic" "9.94328567 0.00003064") - list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "potential" "-20.29202179 0.00000232") + list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "potential" "-20.29185447 0.00000232") list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "eeenergy" "-2.70623197 0.00000776") list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "localecp" "-5.26283000 0.00001536") - list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "nonlocalecp" "0.45271034 0.00000689") + list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "nonlocalecp" "0.45287649 0.00000689") list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "mpc" "-2.43479306 0.00000857") #v1 - list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "totenergy" "-10.43233880 0.00001861") - list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "kinetic" "10.62346547 0.00003064") - list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "potential" "-21.05580426 0.00000232") - list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "eeenergy" "-2.86219949 0.00000776") + list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "totenergy" "-10.42105210 0.00001861") + list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "kinetic" "10.59665467 0.00003064") + list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "potential" "-21.01770674 0.00000232") + list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "eeenergy" "-2.90161143 0.00000776") list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "ionion" "-12.77567000 0.000001") - list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "localecp" "-5.36456699 0.00001536") - list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "nonlocalecp" "-0.05336763 0.00000689") - list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "mpc" "-2.58506831 0.00000857") + list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "localecp" "-5.27507219 0.00001536") + list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "nonlocalecp" "-0.06535319 0.00000689") + list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "mpc" "-2.61989224 0.00000857") #v3 - list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "totenergy" "-10.33153629 0.00001861") - list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "kinetic" "12.08374493 0.00003064") - list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "potential" "-22.41528126 0.00000232") - list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "eeenergy" "-2.76695506 0.00000776") + list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "totenergy" "-10.31326669 0.00001861") + list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "kinetic" "12.17594098 0.00003064") + list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "potential" "-22.48920773 0.00000232") + list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "eeenergy" "-2.86604055 0.00000776") list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "ionion" "-12.77567000 0.000001") - list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "localecp" "-6.70545316 0.00001536") - list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "nonlocalecp" "-0.16720288 0.00000689") - list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "mpc" "-2.50150320 0.00000857") + list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "localecp" "-6.67001212 0.00001536") + list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "nonlocalecp" "-0.17748512 0.00000689") + list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "mpc" "-2.59379451 0.00000857") else() #v0 - list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "totenergy" "-10.74439823 0.000001") + list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "totenergy" "-10.74426355 0.000001") list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "kinetic" "9.36905833 0.000001") - list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "potential" "-20.11345656 0.000001") + list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "potential" "-20.11332161 0.000001") list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "eeenergy" "-2.55746488 0.000001") list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "localecp" "-5.08312451 0.000001") - list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "nonlocalecp" "0.30280026 0.000001") + list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "nonlocalecp" "0.30293477 0.000001") list(APPEND DET_DIAMOND_DMC_TM1_BATCH_SCALARS "mpc" "-2.31725901 0.000001") #v1 - list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "totenergy" "-10.78723681 0.000001") - list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "kinetic" "11.17582936 0.000001") - list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "potential" "-21.96306617 0.000001") + list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "totenergy" "-10.78859676 0.000001") + list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "kinetic" "11.17581012 0.000001") + list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "potential" "-21.96440688 0.000001") list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "eeenergy" "-2.55624212 0.000001") list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "ionion" "-12.77567000 0.000001") - list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "localecp" "-6.99270835 0.000001") - list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "nonlocalecp" "0.36155173 0.000001") + list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "localecp" "-6.99272066 0.000001") + list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "nonlocalecp" "0.36022260 0.000001") list(APPEND DET_DIAMOND_DMC_TM2_BATCH_SCALARS "mpc" "-2.31923312 0.000001") #v3 - list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "totenergy" "-10.77336600 0.000001") - list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "kinetic" "13.76804588 0.000001") - list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "potential" "-24.54141188 0.000001") - list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "eeenergy" "-2.69135508 0.000001") + list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "totenergy" "-10.77390772 0.000001") + list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "kinetic" "13.76835233 0.000001") + list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "potential" "-24.54226005 0.000001") + list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "eeenergy" "-2.69128089 0.000001") list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "ionion" "-12.77567000 0.000001") - list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "localecp" "-9.09394903 0.000001") - list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "nonlocalecp" "0.01955966 0.000001") - list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "mpc" "-2.46970571 0.000001") + list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "localecp" "-9.09412623 0.000001") + list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "nonlocalecp" "0.01881453 0.000001") + list(APPEND DET_DIAMOND_DMC_TM3_BATCH_SCALARS "mpc" "-2.46961810 0.000001") endif() qmc_run_and_check( @@ -1915,24 +1915,24 @@ if(NOT QMC_CUDA) # CUDA references else() if(QMC_MIXED_PRECISION) - list(APPEND DET_DIAMOND_SCALARS "totenergy" "-10.55745923 0.00003") + list(APPEND DET_DIAMOND_SCALARS "totenergy" "-10.55789600 0.00003") list(APPEND DET_DIAMOND_SCALARS "kinetic" "9.01981971 0.00001") - list(APPEND DET_DIAMOND_SCALARS "potential" "-19.57727588 0.000004") + list(APPEND DET_DIAMOND_SCALARS "potential" "-19.57771215 0.000004") list(APPEND DET_DIAMOND_SCALARS "eeenergy" "-1.98592540 0.000003") list(APPEND DET_DIAMOND_SCALARS "ionion" "-12.77567000 0.000003") list(APPEND DET_DIAMOND_SCALARS "localecp" "-5.21571393 0.000003") - list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "0.40003076 0.000003") + list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "0.39958821 0.000003") list(APPEND DET_DIAMOND_SCALARS "mpc" "-1.72569333 0.000003") list(APPEND DET_DIAMOND_SCALARS "samples" "9 0.0") list(APPEND DET_DIAMOND_SCALARS "flux" "-7.45176087 0.00003") else() - list(APPEND DET_DIAMOND_SCALARS "totenergy" "-10.55746628 0.000003") + list(APPEND DET_DIAMOND_SCALARS "totenergy" "-10.55790244 0.000003") list(APPEND DET_DIAMOND_SCALARS "kinetic" "9.01980930 0.000003") - list(APPEND DET_DIAMOND_SCALARS "potential" "-19.57727558 0.000004") + list(APPEND DET_DIAMOND_SCALARS "potential" "-19.57771174 0.000004") list(APPEND DET_DIAMOND_SCALARS "eeenergy" "-1.98592535 0.000003") list(APPEND DET_DIAMOND_SCALARS "ionion" "-12.77567000 0.000003") list(APPEND DET_DIAMOND_SCALARS "localecp" "-5.21571338 0.000003") - list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "0.40003047 0.000003") + list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "0.39958739 0.000003") list(APPEND DET_DIAMOND_SCALARS "mpc" "-1.72569207 0.000003") list(APPEND DET_DIAMOND_SCALARS "samples" "9 0.0") list(APPEND DET_DIAMOND_SCALARS "flux" "-7.45173815 0.00003") @@ -1951,24 +1951,24 @@ else() ) if(QMC_MIXED_PRECISION) - list(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-10.81024057 0.00002") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-10.81511589 0.00002") list(APPEND DET_DIAMOND_EXCITED_SCALARS "kinetic" "7.82750187 0.00001385") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "potential" "-18.63774243 0.000003") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "potential" "-18.64260066 0.000003") list(APPEND DET_DIAMOND_EXCITED_SCALARS "eeenergy" "-3.34229714 0.000001") list(APPEND DET_DIAMOND_EXCITED_SCALARS "ionion" "-12.77566736 0.000001") list(APPEND DET_DIAMOND_EXCITED_SCALARS "localecp" "-3.05848951 0.000004") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "0.53871159 0.00000166") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "0.53385071 0.00000166") list(APPEND DET_DIAMOND_EXCITED_SCALARS "mpc" "-3.08131288 0.0000011") list(APPEND DET_DIAMOND_EXCITED_SCALARS "samples" "9 0.0") list(APPEND DET_DIAMOND_EXCITED_SCALARS "flux" "6.94056030 0.00002337") else() - list(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-10.81025508 0.00001") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-10.81511188 0.00001") list(APPEND DET_DIAMOND_EXCITED_SCALARS "kinetic" "7.82748481 0.000001") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "potential" "-18.63773988 0.000005") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "potential" "-18.64259672 0.000005") list(APPEND DET_DIAMOND_EXCITED_SCALARS "eeenergy" "-3.34229762 0.000001") list(APPEND DET_DIAMOND_EXCITED_SCALARS "ionion" "-12.77566736 0.000001") list(APPEND DET_DIAMOND_EXCITED_SCALARS "localecp" "-3.05848319 0.000005") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "0.53870829 0.000001") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "0.53385169 0.000001") list(APPEND DET_DIAMOND_EXCITED_SCALARS "mpc" "-3.08131298 0.000001") list(APPEND DET_DIAMOND_EXCITED_SCALARS "samples" "9 0.0") list(APPEND DET_DIAMOND_EXCITED_SCALARS "flux" "6.94056450 0.000004") @@ -1989,22 +1989,22 @@ else() if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND_MESHF_SCALARS "totenergy" "-10.14372721 0.0004") list(APPEND DET_DIAMOND_MESHF_SCALARS "kinetic" "7.75142874 0.0003") - list(APPEND DET_DIAMOND_MESHF_SCALARS "potential" "-17.89515595 0.00001") + list(APPEND DET_DIAMOND_MESHF_SCALARS "potential" "-17.89484528 0.00001") list(APPEND DET_DIAMOND_MESHF_SCALARS "eeenergy" "-2.24186011 0.000018") list(APPEND DET_DIAMOND_MESHF_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_MESHF_SCALARS "localecp" "-2.90630818 0.0000045") - list(APPEND DET_DIAMOND_MESHF_SCALARS "nonlocalecp" "0.02867966 0.00000147") + list(APPEND DET_DIAMOND_MESHF_SCALARS "nonlocalecp" "0.02899051 0.00000147") list(APPEND DET_DIAMOND_MESHF_SCALARS "mpc" "-1.96586493 0.000015") list(APPEND DET_DIAMOND_MESHF_SCALARS "samples" "9 0.0") list(APPEND DET_DIAMOND_MESHF_SCALARS "flux" "9.51736092 0.0005") else() - list(APPEND DET_DIAMOND_MESHF_SCALARS "totenergy" "-10.14408211 0.000001") + list(APPEND DET_DIAMOND_MESHF_SCALARS "totenergy" "-10.14377256 0.000001") list(APPEND DET_DIAMOND_MESHF_SCALARS "kinetic" "7.75107010 0.000001") - list(APPEND DET_DIAMOND_MESHF_SCALARS "potential" "-17.89515221 0.000001") + list(APPEND DET_DIAMOND_MESHF_SCALARS "potential" "-17.89484266 0.000001") list(APPEND DET_DIAMOND_MESHF_SCALARS "eeenergy" "-2.24185969 0.000001") list(APPEND DET_DIAMOND_MESHF_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_MESHF_SCALARS "localecp" "-2.90630261 0.000003") - list(APPEND DET_DIAMOND_MESHF_SCALARS "nonlocalecp" "0.02867742 0.000001") + list(APPEND DET_DIAMOND_MESHF_SCALARS "nonlocalecp" "0.02898976 0.000001") list(APPEND DET_DIAMOND_MESHF_SCALARS "mpc" "-1.96586531 0.000001") list(APPEND DET_DIAMOND_MESHF_SCALARS "samples" "9 0.0") list(APPEND DET_DIAMOND_MESHF_SCALARS "flux" "9.51804679 0.000001") @@ -2023,23 +2023,23 @@ else() ) if(QMC_MIXED_PRECISION) - list(APPEND DET_DIAMOND_DMC_SCALARS "totenergy" "-10.83933898 0.00002") + list(APPEND DET_DIAMOND_DMC_SCALARS "totenergy" "-10.83655726 0.00002") list(APPEND DET_DIAMOND_DMC_SCALARS "kinetic" "7.03523896 0.00001") - list(APPEND DET_DIAMOND_DMC_SCALARS "potential" "-17.87457794 0.00001") + list(APPEND DET_DIAMOND_DMC_SCALARS "potential" "-17.87179993 0.00001") list(APPEND DET_DIAMOND_DMC_SCALARS "eeenergy" "0.35584983 0.00001") list(APPEND DET_DIAMOND_DMC_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_SCALARS "localecp" "-4.50273251 0.00001") - list(APPEND DET_DIAMOND_DMC_SCALARS "nonlocalecp" "-0.95202794 0.00001") + list(APPEND DET_DIAMOND_DMC_SCALARS "nonlocalecp" "-0.94925725 0.00001") list(APPEND DET_DIAMOND_DMC_SCALARS "mpc" "1.50931524 0.000001") list(APPEND DET_DIAMOND_DMC_SCALARS "samples" "9 0.0") else() - list(APPEND DET_DIAMOND_DMC_SCALARS "totenergy" "-10.83933516 0.00001") + list(APPEND DET_DIAMOND_DMC_SCALARS "totenergy" "-10.83655431 0.00001") list(APPEND DET_DIAMOND_DMC_SCALARS "kinetic" "7.03524341 0.00001") - list(APPEND DET_DIAMOND_DMC_SCALARS "potential" "-17.87457857 0.00001") + list(APPEND DET_DIAMOND_DMC_SCALARS "potential" "-17.87179772 0.00001") list(APPEND DET_DIAMOND_DMC_SCALARS "eeenergy" "0.35584811 0.000003") list(APPEND DET_DIAMOND_DMC_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_SCALARS "localecp" "-4.50273166 0.000005") - list(APPEND DET_DIAMOND_DMC_SCALARS "nonlocalecp" "-0.95202769 0.000005") + list(APPEND DET_DIAMOND_DMC_SCALARS "nonlocalecp" "-0.94925712 0.000005") list(APPEND DET_DIAMOND_DMC_SCALARS "mpc" "1.50931484 0.000001") list(APPEND DET_DIAMOND_DMC_SCALARS "samples" "9 0.0") endif() @@ -2057,23 +2057,23 @@ else() ) if(QMC_MIXED_PRECISION) - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-9.22093805 0.00002") + list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-9.22044599 0.00002") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "kinetic" "13.08373893 0.000007") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "potential" "-22.30467698 0.00002") + list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "potential" "-22.30418325 0.00002") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "eeenergy" "-3.59062633 0.000001") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "ionion" "-12.77566736 0.000001") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "localecp" "-5.11984833 0.00002") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "-0.81853496 0.00001") + list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "-0.81804119 0.00001") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "mpc" "-3.26087135 0.000001") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "samples" "9 0.0") else() - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-9.22093528 0.00001") + list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-9.22044173 0.00001") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "kinetic" "13.08374229 0.000001") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "potential" "-22.30467757 0.00001") + list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "potential" "-22.30418400 0.00001") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "eeenergy" "-3.59062641 0.000001") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "ionion" "-12.77566736 0.000001") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "localecp" "-5.11984842 0.00001") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "-0.81853538 0.000001") + list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "-0.81804162 0.000001") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "mpc" "-3.26087164 0.000001") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "samples" "9 0.0") endif() @@ -2092,64 +2092,64 @@ else() if(QMC_MIXED_PRECISION) # DMC cycle 1 - list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "totenergy" "-10.07097496 0.0000068") + list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "totenergy" "-10.06807456 0.0000068") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "kinetic" "16.06911449 0.00001353") - list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "potential" "-26.14008945 0.00000673") + list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "potential" "-26.13719137 0.00000673") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "eeenergy" "-3.69351147 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "localecp" "-7.61944431 0.00000678") - list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "nonlocalecp" "-2.05146635 0.000001") + list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "nonlocalecp" "-2.04856675 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "mpc" "-3.42701238 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "samples" "9 0.0") # DMC cycle 2 - list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "totenergy" "-10.09233269 0.00001359") + list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "totenergy" "-10.09129597 0.00001359") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "kinetic" "13.20815324 0.00001392") - list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "potential" "-23.30048592 0.00001") + list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "potential" "-23.29944379 0.00001") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "eeenergy" "-3.99940957 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "localecp" "-5.49404338 0.000004") - list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "nonlocalecp" "-1.03136566 0.000001") + list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "nonlocalecp" "-1.03031432 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "mpc" "-3.79251417 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "samples" "9 0.0") # DMC cycle 3 - list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "totenergy" "-10.50197534 0.0000106") + list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "totenergy" "-10.50189784 0.0000106") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "kinetic" "12.25911588 0.0000084") - list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "potential" "-22.76109121 0.0000077") + list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "potential" "-22.76101288 0.0000077") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "eeenergy" "-4.27297794 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "localecp" "-4.95181896 0.00000766") - list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "nonlocalecp" "-0.76062700 0.000001") + list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "nonlocalecp" "-0.76054760 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "mpc" "-4.09025487 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "samples" "9 0.0") else() # DMC cycle 1 - list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "totenergy" "-10.07098874 0.000001") + list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "totenergy" "-10.06808846 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "kinetic" "16.06910421 0.000001") - list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "potential" "-26.14009295 0.000001") + list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "potential" "-26.13719267 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "eeenergy" "-3.69351123 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "localecp" "-7.61944653 0.000001") - list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "nonlocalecp" "-2.05146786 0.000001") + list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "nonlocalecp" "-2.04856809 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "mpc" "-3.42701255 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "samples" "9 0.0") # DMC cycle 2 - list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "totenergy" "-10.09232889 0.000004") + list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "totenergy" "-10.09128649 0.000004") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "kinetic" "13.20815760 0.000001") - list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "potential" "-23.30048649 0.000003") + list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "potential" "-23.29944409 0.000003") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "eeenergy" "-3.99940945 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "localecp" "-5.49404385 0.000003") - list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "nonlocalecp" "-1.03136586 0.000001") + list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "nonlocalecp" "-1.03031500 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "mpc" "-3.79251458 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "samples" "9 0.0") # DMC cycle 3 - list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "totenergy" "-10.50196932 0.000001") + list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "totenergy" "-10.50189230 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "kinetic" "12.25912048 0.000001") - list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "potential" "-22.76108980 0.000001") + list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "potential" "-22.76101278 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "eeenergy" "-4.27297792 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "localecp" "-4.95181728 0.000001") - list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "nonlocalecp" "-0.76062727 0.000001") + list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "nonlocalecp" "-0.76054790 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "mpc" "-4.09025506 0.000001") list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "samples" "9 0.0") endif() @@ -2172,84 +2172,84 @@ else() if(QMC_MIXED_PRECISION) # VMC cycle 1 - list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "totenergy" "-11.11096324 0.000006") + list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "totenergy" "-11.11087091 0.000006") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "kinetic" "11.87153330 0.00000486") - list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "potential" "-22.98249654 0.0000032") + list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "potential" "-22.98240605 0.0000032") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "eeenergy" "-2.57496840 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "localecp" "-9.60549625 0.00000394") - list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "nonlocalecp" "1.97363542 0.00000156") + list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "nonlocalecp" "1.97372297 0.00000156") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "mpc" "-2.33232140 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "samples" "18 0.0") # VMC cycle 2 - list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "totenergy" "-10.85429855 0.00003797") + list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "totenergy" "-10.85500899 0.00003797") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "kinetic" "11.77680157 0.00001599") - list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "potential" "-22.63110705 0.00000483") + list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "potential" "-22.63181145 0.00000483") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "eeenergy" "-3.01702281 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "localecp" "-7.23401173 0.00000803") - list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "nonlocalecp" "0.39559601 0.000001") + list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "nonlocalecp" "0.39489604 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "mpc" "-2.80032609 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "samples" "18 0.0") # DMC cycle 1 - list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "totenergy" "-10.31819204 0.00001753") + list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "totenergy" "-10.31957866 0.00001753") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "kinetic" "15.62961326 0.00001111") - list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "potential" "-25.94780531 0.00000641") + list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "potential" "-25.94919419 0.00000641") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "eeenergy" "-2.33834387 0.00000195") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "localecp" "-11.60746616 0.00000457") - list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "nonlocalecp" "0.77367224 0.000001") + list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "nonlocalecp" "0.77228503 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "mpc" "-2.03693208 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "samples" "18 0.0") # DMC cycle 2 - list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "totenergy" "-10.80471112 0.00000672") + list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "totenergy" "-10.80508208 0.00000672") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "kinetic" "12.74023445 0.00001403") - list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "potential" "-23.54494494 0.00000795") + list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "potential" "-23.54531705 0.00000795") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "eeenergy" "-3.38394953 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "localecp" "-8.70013857 0.0000099") - list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "nonlocalecp" "1.31481100 0.00000233") + list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "nonlocalecp" "1.31443667 0.00000233") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "mpc" "-3.34110696 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "samples" "18 0.0") else() # VMC cycle 1 - list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "totenergy" "-11.11096200 0.000003") + list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "totenergy" "-11.11087012 0.000003") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "kinetic" "11.87153776 0.000001") - list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "potential" "-22.98249977 0.000003") + list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "potential" "-22.98240788 0.000003") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "eeenergy" "-2.57496810 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "localecp" "-9.60549471 0.000003") - list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "nonlocalecp" "1.97363037 0.000001") + list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "nonlocalecp" "1.97371725 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "mpc" "-2.33232160 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "samples" "18 0.0") # VMC cycle 2 - list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "totenergy" "-10.85431955 0.000002") + list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "totenergy" "-10.85502071 0.000002") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "kinetic" "11.77679195 0.000001") - list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "potential" "-22.63111150 0.000002") + list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "potential" "-22.63181266 0.000002") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "eeenergy" "-3.01702362 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "localecp" "-7.23401682 0.000002") - list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "nonlocalecp" "0.39559627 0.000001") + list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "nonlocalecp" "0.39489651 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "mpc" "-2.80032628 0.000001") list(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "samples" "18 0.0") # DMC cycle 1 - list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "totenergy" "-10.31819817 0.000001") + list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "totenergy" "-10.31958722 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "kinetic" "15.62961311 0.000001") - list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "potential" "-25.94781128 0.000001") + list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "potential" "-25.94920033 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "eeenergy" "-2.33834516 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "localecp" "-11.60747121 0.000001") - list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "nonlocalecp" "0.77367241 0.000001") + list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "nonlocalecp" "0.77228489 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "mpc" "-2.03693292 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "samples" "18 0.0") # DMC cycle 2 - list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "totenergy" "-10.80471716 0.000003") + list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "totenergy" "-10.80508356 0.000003") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "kinetic" "12.74023623 0.000001") - list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "potential" "-23.54495339 0.000003") + list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "potential" "-23.54531979 0.000003") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "eeenergy" "-3.38394990 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "ionion" "-12.77567000 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "localecp" "-8.70014878 0.000003") - list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "nonlocalecp" "1.31481262 0.000001") + list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "nonlocalecp" "1.31443914 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "mpc" "-3.34110760 0.000001") list(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "samples" "18 0.0") endif() @@ -2274,24 +2274,24 @@ else() if(QMC_MIXED_PRECISION) #v0 - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "totenergy" "-11.06888110 0.00001861") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "kinetic" "12.61050290 0.00003064") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "potential" "-23.67938401 0.00000232") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "eeenergy" "-2.23150305 0.00000776") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "totenergy" "-11.08270445 0.00001861") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "kinetic" "12.78462071 0.00003064") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "potential" "-23.86732516 0.00000232") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "eeenergy" "-2.22058409 0.00000776") list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "ionion" "-12.77567000 0.000001") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "localecp" "-10.51908080 0.00001536") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "nonlocalecp" "1.84686729 0.00000689") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "mpc" "-1.89589326 0.00000857") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "localecp" "-10.68242971 0.00001536") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "nonlocalecp" "1.81135610 0.00000689") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "mpc" "-1.88508804 0.00000857") else() #v0 - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "totenergy" "-11.06888421 0.000001") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "kinetic" "12.61049928 0.000001") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "potential" "-23.67938349 0.000001") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "eeenergy" "-2.23150283 0.000001") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "totenergy" "-11.08270334 0.000001") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "kinetic" "12.78461800 0.000001") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "potential" "-23.86732134 0.000001") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "eeenergy" "-2.22058398 0.000001") list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "ionion" "-12.77567000 0.000001") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "localecp" "-10.51908146 0.000001") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "nonlocalecp" "1.84686825 0.000001") - list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "mpc" "-1.89589354 0.000001") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "localecp" "-10.68242748 0.000001") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "nonlocalecp" "1.81135759 0.000001") + list(APPEND DET_DIAMOND_DMC_TM1_SCALARS "mpc" "-1.88508834 0.000001") endif() qmc_run_and_check( @@ -2340,8 +2340,8 @@ if(NOT QMC_CUDA) list(APPEND DET_DIAMOND_PARAM_LEGACY uu_0 1.1546e-08 0.00001) list(APPEND DET_DIAMOND_PARAM_LEGACY uu_1 5.9577e-06 0.00010) - list(APPEND DET_DIAMOND_PARAM_LEGACY ud_0 -1.0951e-03 0.00001) - list(APPEND DET_DIAMOND_PARAM_LEGACY ud_1 -7.7416e-03 0.00001) + list(APPEND DET_DIAMOND_PARAM_LEGACY ud_0 0.00000051 0.00001) + list(APPEND DET_DIAMOND_PARAM_LEGACY ud_1 -0.00568847 0.00001) list(APPEND DET_DIAMOND_PARAM_LEGACY eC_2 1.8608 0.00002) list(APPEND DET_DIAMOND_PARAM_LEGACY eC_3 4.7107 0.00003) diff --git a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_1rdm_short_vmc_dmc.s001.stat_ref_1rdm_1_1_comp.dat b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_1rdm_short_vmc_dmc.s001.stat_ref_1rdm_1_1_comp.dat index 21de860ffe..626b975afc 100644 --- a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_1rdm_short_vmc_dmc.s001.stat_ref_1rdm_1_1_comp.dat +++ b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_1rdm_short_vmc_dmc.s001.stat_ref_1rdm_1_1_comp.dat @@ -1,10 +1,10 @@ # d d_err u u_err - 3.34722850e+00 1.00000000e-05 5.44272580e+00 1.00000000e-05 - 1.00589006e+00 1.00000000e-05 9.73866501e-01 1.00000000e-05 - 9.98005999e-01 1.00000000e-05 9.92768616e-01 1.00000000e-05 - 1.00763582e+00 1.00000000e-05 9.98837554e-01 1.00000000e-05 - 9.60988818e-01 1.00000000e-05 9.90547087e-01 1.00000000e-05 - -3.40941234e-01 1.00000000e-05 5.94494293e-01 1.00000000e-05 - -1.72520693e-01 1.00000000e-05 2.43452579e-01 1.00000000e-05 - 1.01001410e-01 1.00000000e-05 -6.98031870e-03 1.00000000e-05 - -2.12831685e-01 1.00000000e-05 6.55739486e-01 1.00000000e-05 + 3.34713435e+00 7.92337471e-02 5.35884018e+00 8.98699416e-02 + 1.00378518e+00 6.67942586e-03 9.76851036e-01 4.42714867e-03 + 9.98265696e-01 3.56467292e-03 9.90336848e-01 9.79317465e-03 + 1.00590096e+00 2.52694265e-03 9.95059646e-01 3.15550266e-03 + 9.62315865e-01 1.43420448e-03 9.88795151e-01 9.59943560e-03 + -3.16644195e-01 6.18245487e-02 5.63834587e-01 3.99074012e-02 + -2.03290512e-01 9.71866694e-02 2.26902949e-01 1.28805517e-01 + 1.14213229e-01 6.03145401e-02 -2.07157208e-02 1.08099549e-01 + -2.17411871e-01 5.73044778e-02 6.37775683e-01 1.08701439e-01 diff --git a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_1rdm_short_vmc_dmc.s001.stat_ref_1rdm_1_1_real.dat b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_1rdm_short_vmc_dmc.s001.stat_ref_1rdm_1_1_real.dat index 8a1c746e5e..a830db7349 100644 --- a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_1rdm_short_vmc_dmc.s001.stat_ref_1rdm_1_1_real.dat +++ b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_1rdm_short_vmc_dmc.s001.stat_ref_1rdm_1_1_real.dat @@ -1,10 +1,10 @@ # d d_err u u_err - 2.19646252e+00 1.00000000e-05 2.65320619e+00 1.00000000e-05 - 5.04255131e-01 1.00000000e-05 4.76985577e-01 1.00000000e-05 - 6.13366943e-01 1.00000000e-05 5.95960720e-01 1.00000000e-05 - 6.13028849e-01 1.00000000e-05 6.02761962e-01 1.00000000e-05 - 4.78267957e-01 1.00000000e-05 4.67745844e-01 1.00000000e-05 - -3.78865876e-02 1.00000000e-05 2.61490398e-01 1.00000000e-05 - -3.55155670e-02 1.00000000e-05 5.30551194e-03 1.00000000e-05 - 1.36525193e-01 1.00000000e-05 9.27863322e-02 1.00000000e-05 - -7.55793930e-02 1.00000000e-05 1.50169848e-01 1.00000000e-05 + 2.19519085e+00 2.38451598e-02 2.61800790e+00 1.67290670e-01 + 5.02880211e-01 2.63169897e-03 4.82576970e-01 4.78543077e-03 + 6.12186711e-01 3.56597797e-03 5.98820270e-01 4.76582461e-03 + 6.13085949e-01 4.52706891e-03 6.02421150e-01 2.57312380e-03 + 4.79423227e-01 2.75021651e-03 4.69876851e-01 1.20490792e-02 + -4.28604895e-02 2.42622165e-02 2.23403002e-01 6.15279884e-02 + -4.71283469e-02 1.65551409e-02 2.09939260e-02 4.34433258e-02 + 1.31968067e-01 4.50079144e-02 1.08745119e-01 7.65527311e-02 + -5.43644753e-02 3.05904216e-02 1.11170611e-01 9.69554843e-02 diff --git a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_1rdm_short_vmc_dmc.s001.stat_ref_1rdm_4_4_comp.dat b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_1rdm_short_vmc_dmc.s001.stat_ref_1rdm_4_4_comp.dat index cca90dcedb..3751223a93 100644 --- a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_1rdm_short_vmc_dmc.s001.stat_ref_1rdm_4_4_comp.dat +++ b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_1rdm_short_vmc_dmc.s001.stat_ref_1rdm_4_4_comp.dat @@ -1,10 +1,10 @@ # d d_err u u_err - 4.04436325e+00 1.00000000e-05 4.52112494e+00 1.00000000e-05 - 9.90946220e-01 1.00000000e-05 1.02085349e+00 1.00000000e-05 - 1.01872545e+00 1.00000000e-05 1.00843102e+00 1.00000000e-05 - 9.89053530e-01 1.00000000e-05 9.71187244e-01 1.00000000e-05 - 9.73186335e-01 1.00000000e-05 9.90261238e-01 1.00000000e-05 - -1.44524880e-01 1.00000000e-05 1.97620490e-01 1.00000000e-05 - 2.53589775e-02 1.00000000e-05 -4.56641730e-02 1.00000000e-05 - 1.24949618e-01 1.00000000e-05 -5.87141080e-02 1.00000000e-05 - 6.66679945e-02 1.00000000e-05 4.37149745e-01 1.00000000e-05 + 4.04246627e+00 1.16791294e-01 4.54229134e+00 3.22332259e-02 + 9.90773133e-01 5.62530219e-03 1.02053505e+00 1.06396347e-02 + 1.01949754e+00 6.82037203e-03 1.00766847e+00 2.79183990e-03 + 9.88606179e-01 5.96340754e-03 9.73612327e-01 6.34074926e-03 + 9.73698933e-01 1.76163440e-03 9.91272056e-01 1.83694143e-04 + -1.48971048e-01 7.20637554e-02 2.03503918e-01 1.08523363e-02 + 2.54560600e-02 4.61337078e-02 -5.18180953e-02 3.11358726e-02 + 1.23725187e-01 3.33150054e-02 -4.53285519e-02 6.42153102e-02 + 6.96802908e-02 6.35097282e-02 4.42846168e-01 1.92716455e-02 diff --git a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_1rdm_short_vmc_dmc.s001.stat_ref_1rdm_4_4_real.dat b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_1rdm_short_vmc_dmc.s001.stat_ref_1rdm_4_4_real.dat index a639bbe03c..04ad2149a8 100644 --- a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_1rdm_short_vmc_dmc.s001.stat_ref_1rdm_4_4_real.dat +++ b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_1rdm_short_vmc_dmc.s001.stat_ref_1rdm_4_4_real.dat @@ -1,10 +1,10 @@ # d d_err u u_err - 2.11596589e+00 1.00000000e-05 2.58046715e+00 1.00000000e-05 - 4.99393265e-01 1.00000000e-05 5.19286526e-01 1.00000000e-05 - 6.05562219e-01 1.00000000e-05 6.14572826e-01 1.00000000e-05 - 5.93538116e-01 1.00000000e-05 6.02013348e-01 1.00000000e-05 - 4.92220354e-01 1.00000000e-05 4.80405557e-01 1.00000000e-05 - -2.75836150e-02 1.00000000e-05 8.68831826e-03 1.00000000e-05 - -4.96986595e-02 1.00000000e-05 1.32701621e-01 1.00000000e-05 - -4.12254170e-02 1.00000000e-05 3.39518672e-02 1.00000000e-05 - 4.37596237e-02 1.00000000e-05 1.88847081e-01 1.00000000e-05 + 2.05031184e+00 2.15649226e-02 2.52819568e+00 3.45480183e-02 + 4.95927433e-01 2.87644478e-03 5.11970387e-01 5.23598049e-03 + 6.07606094e-01 1.15109956e-03 5.99641151e-01 4.36457008e-03 + 5.90561177e-01 2.87419286e-03 5.97883640e-01 3.11081600e-03 + 4.95944907e-01 1.17319579e-03 4.88130218e-01 3.71270389e-03 + 1.41721608e-02 2.72141841e-02 2.32932833e-02 3.01497885e-02 + -5.35991850e-02 1.85652214e-02 1.62859880e-01 2.71399730e-02 + -1.09549625e-01 4.04096745e-03 -1.33739765e-02 3.81458520e-02 + 9.24888078e-03 8.18479476e-03 1.57791096e-01 4.61496884e-02 diff --git a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_dens_short_vmc_dmc.s001.stat_ref_density_1_1_comp.dat b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_dens_short_vmc_dmc.s001.stat_ref_density_1_1_comp.dat index 9819553597..9679149cff 100644 --- a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_dens_short_vmc_dmc.s001.stat_ref_density_1_1_comp.dat +++ b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_dens_short_vmc_dmc.s001.stat_ref_density_1_1_comp.dat @@ -1,10 +1,10 @@ # tot tot_err - 8.00000000e+00 1.000000000e-8 - 1.91026882e+00 1.000000000e-6 - 1.55894001e+00 1.000000000e-6 - 9.08644760e-01 1.000000000e-6 - 7.42210696e-01 1.000000000e-6 - 6.67300563e-01 1.000000000e-6 - 5.98875634e-01 1.000000000e-6 - 6.19893463e-01 1.000000000e-6 - 9.93866064e-01 1.000000000e-6 + 8.00000000e+00 0.00000000e+00 + 1.97402808e+00 2.32031354e-02 + 1.52837068e+00 3.07827584e-02 + 9.08391595e-01 1.45982591e-02 + 7.12757012e-01 4.64237952e-02 + 6.55471722e-01 1.56814610e-02 + 6.42988602e-01 1.49103511e-02 + 5.74229027e-01 1.27851003e-02 + 1.00376329e+00 2.15984474e-02 diff --git a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_dens_short_vmc_dmc.s001.stat_ref_density_1_1_real.dat b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_dens_short_vmc_dmc.s001.stat_ref_density_1_1_real.dat index c9902abd50..686597ea0a 100644 --- a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_dens_short_vmc_dmc.s001.stat_ref_density_1_1_real.dat +++ b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_dens_short_vmc_dmc.s001.stat_ref_density_1_1_real.dat @@ -1,10 +1,10 @@ # tot tot_err - 8.00000000e+00 1.000000000e-8 - 1.83678823e+00 1.000000000e-6 - 1.61526227e+00 1.000000000e-6 - 8.91370266e-01 1.000000000e-6 - 6.57034562e-01 1.000000000e-6 - 7.86601981e-01 1.000000000e-6 - 6.29571283e-01 1.000000000e-6 - 6.42168237e-01 1.000000000e-6 - 9.41203173e-01 1.000000000e-6 + 8.00000000e+00 8.88178420e-16 + 1.86918623e+00 4.82745453e-02 + 1.58777146e+00 1.19374271e-02 + 8.99648270e-01 3.59780797e-02 + 6.57064875e-01 2.14372802e-02 + 7.86598009e-01 1.07491269e-02 + 6.35354016e-01 5.03149717e-02 + 6.28631018e-01 1.52263503e-02 + 9.35746126e-01 3.29958765e-02 diff --git a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_dens_short_vmc_dmc.s001.stat_ref_density_4_4_comp.dat b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_dens_short_vmc_dmc.s001.stat_ref_density_4_4_comp.dat index adebb6fd86..160b9d58ba 100644 --- a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_dens_short_vmc_dmc.s001.stat_ref_density_4_4_comp.dat +++ b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_dens_short_vmc_dmc.s001.stat_ref_density_4_4_comp.dat @@ -1,10 +1,10 @@ # tot tot_err - 8.00000000e+00 1.000000000e-8 - 1.51559680e+00 1.000000000e-6 - 1.41603233e+00 1.000000000e-6 - 1.05329312e+00 1.000000000e-6 - 8.20879183e-01 1.000000000e-6 - 6.86930560e-01 1.000000000e-6 - 7.24364418e-01 1.000000000e-6 - 6.80430657e-01 1.000000000e-6 - 1.10247293e+00 1.000000000e-6 + 8.00000000e+00 4.44089210e-16 + 1.51783890e+00 6.13266446e-03 + 1.43664241e+00 1.81328067e-02 + 1.04031431e+00 4.56596328e-02 + 8.13222748e-01 7.79169366e-04 + 6.84324629e-01 1.84272141e-03 + 7.24315602e-01 1.99659007e-02 + 6.80818039e-01 6.60826711e-03 + 1.10252336e+00 2.13654090e-02 diff --git a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_dens_short_vmc_dmc.s001.stat_ref_density_4_4_real.dat b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_dens_short_vmc_dmc.s001.stat_ref_density_4_4_real.dat index 6e5986ea43..515ce6e586 100644 --- a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_dens_short_vmc_dmc.s001.stat_ref_density_4_4_real.dat +++ b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_dens_short_vmc_dmc.s001.stat_ref_density_4_4_real.dat @@ -1,10 +1,10 @@ # tot tot_err - 8.00000000e+00 1.000000000e-8 - 1.50255941e+00 1.000000000e-6 - 1.51150690e+00 1.000000000e-6 - 1.00490715e+00 1.000000000e-6 - 7.31758029e-01 1.000000000e-6 - 6.81809260e-01 1.000000000e-6 - 7.59963514e-01 1.000000000e-6 - 7.69112586e-01 1.000000000e-6 - 1.03838315e+00 1.000000000e-6 + 8.00000000e+00 4.44089210e-16 + 1.53909398e+00 8.95545519e-02 + 1.48389091e+00 3.10472484e-02 + 9.97367017e-01 1.29497327e-02 + 7.66672592e-01 3.94962788e-03 + 6.77715225e-01 3.58249620e-03 + 7.34552367e-01 5.42557058e-02 + 7.65066105e-01 7.47989973e-03 + 1.03564180e+00 8.51103562e-04 diff --git a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_momentum_short_vmc_dmc.s001.stat_ref_momentum_1_1_comp.dat b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_momentum_short_vmc_dmc.s001.stat_ref_momentum_1_1_comp.dat index 8dba31d4ee..2f911d9a47 100644 --- a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_momentum_short_vmc_dmc.s001.stat_ref_momentum_1_1_comp.dat +++ b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_momentum_short_vmc_dmc.s001.stat_ref_momentum_1_1_comp.dat @@ -1,7 +1,7 @@ # tot tot_err - 7.37282403e+00 1.00000000e-06 - -7.39398059e-02 1.00000000e-06 - 1.37632047e+00 1.00000000e-06 - 4.76806268e+00 1.00000000e-06 - 1.37632046e+00 1.00000000e-06 - -7.39397763e-02 1.00000000e-06 + 7.39320008e+00 4.22398196e-01 + -6.82341672e-02 9.80309157e-02 + 1.37205049e+00 3.84630203e-02 + 4.78556743e+00 1.56860479e-01 + 1.37205047e+00 3.84630205e-02 + -6.82341397e-02 9.80309115e-02 diff --git a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_momentum_short_vmc_dmc.s001.stat_ref_momentum_1_1_real.dat b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_momentum_short_vmc_dmc.s001.stat_ref_momentum_1_1_real.dat index 2c42f5e44c..e6cd36c182 100644 --- a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_momentum_short_vmc_dmc.s001.stat_ref_momentum_1_1_real.dat +++ b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_momentum_short_vmc_dmc.s001.stat_ref_momentum_1_1_real.dat @@ -1,7 +1,7 @@ # tot tot_err - 7.74115836e+00 1.00000000e-06 - 4.08235837e-02 1.00000000e-06 - 1.35717906e+00 1.00000000e-06 - 4.94515308e+00 1.00000000e-06 - 1.35717906e+00 1.00000000e-06 - 4.08235837e-02 1.00000000e-06 + 7.75257055e+00 4.78761068e-02 + 4.87902019e-02 4.21958617e-02 + 1.36784173e+00 1.94072686e-02 + 4.91930669e+00 9.65595802e-02 + 1.36784173e+00 1.94072686e-02 + 4.87902019e-02 4.21958617e-02 diff --git a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_momentum_short_vmc_dmc.s001.stat_ref_momentum_4_4_comp.dat b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_momentum_short_vmc_dmc.s001.stat_ref_momentum_4_4_comp.dat index bf8c4ba2dc..9b02443045 100644 --- a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_momentum_short_vmc_dmc.s001.stat_ref_momentum_4_4_comp.dat +++ b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_momentum_short_vmc_dmc.s001.stat_ref_momentum_4_4_comp.dat @@ -1,7 +1,7 @@ # tot tot_err - 7.74616168e+00 1.00000000e-06 - 1.92086220e-02 1.00000000e-06 - 1.57103171e+00 1.00000000e-06 - 4.56568103e+00 1.00000000e-06 - 1.57103169e+00 1.00000000e-06 - 1.92086316e-02 1.00000000e-06 + 7.72509225e+00 1.00216516e-01 + 1.63072611e-02 3.47293032e-02 + 1.55902408e+00 9.63764140e-02 + 4.57442960e+00 7.33112339e-02 + 1.55902401e+00 9.63763984e-02 + 1.63073146e-02 3.47292814e-02 diff --git a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_momentum_short_vmc_dmc.s001.stat_ref_momentum_4_4_real.dat b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_momentum_short_vmc_dmc.s001.stat_ref_momentum_4_4_real.dat index 789d936bb4..e2e3324fb2 100644 --- a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_momentum_short_vmc_dmc.s001.stat_ref_momentum_4_4_real.dat +++ b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_momentum_short_vmc_dmc.s001.stat_ref_momentum_4_4_real.dat @@ -1,7 +1,7 @@ # tot tot_err - 7.75543819e+00 1.00000000e-06 - -4.40035412e-02 1.00000000e-06 - 1.67258320e+00 1.00000000e-06 - 4.49827888e+00 1.00000000e-06 - 1.67258320e+00 1.00000000e-06 - -4.40035412e-02 1.00000000e-06 + 7.76472025e+00 6.37519154e-02 + -4.53751859e-02 1.56330892e-02 + 1.68706405e+00 6.20249718e-02 + 4.48134253e+00 7.22160901e-02 + 1.68706405e+00 6.20249718e-02 + -4.53751859e-02 1.56330892e-02 diff --git a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_spindens_short_vmc_dmc.s001.stat_ref_spindensity_1_1_comp.dat b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_spindens_short_vmc_dmc.s001.stat_ref_spindensity_1_1_comp.dat index de8c13e8a7..84a921a8ca 100644 --- a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_spindens_short_vmc_dmc.s001.stat_ref_spindensity_1_1_comp.dat +++ b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_spindens_short_vmc_dmc.s001.stat_ref_spindensity_1_1_comp.dat @@ -1,10 +1,10 @@ # d d_err u u_err - 4.00000000e+00 1.000000000e-8 4.00000000e+00 1.000000000e-8 - 1.13300762e+00 1.000000000e-6 7.77261197e-01 1.000000000e-6 - 6.75035925e-01 1.000000000e-6 8.83904081e-01 1.000000000e-6 - 3.62321651e-01 1.000000000e-6 5.46323108e-01 1.000000000e-6 - 3.42171676e-01 1.000000000e-6 4.00039020e-01 1.000000000e-6 - 3.24781989e-01 1.000000000e-6 3.42518574e-01 1.000000000e-6 - 2.33633281e-01 1.000000000e-6 3.65242353e-01 1.000000000e-6 - 3.68809223e-01 1.000000000e-6 2.51084240e-01 1.000000000e-6 - 5.60238637e-01 1.000000000e-6 4.33627426e-01 1.000000000e-6 + 4.00000000e+00 0.00000000e+00 4.00000000e+00 0.00000000e+00 + 1.17702308e+00 1.95043266e-02 7.97004999e-01 3.69880875e-03 + 6.60351419e-01 3.41775366e-02 8.68019259e-01 3.39477815e-03 + 3.77197503e-01 2.54268078e-02 5.31194092e-01 1.08285487e-02 + 3.15817871e-01 2.50766925e-02 3.96939141e-01 2.13471027e-02 + 3.21515420e-01 4.04152577e-04 3.33956302e-01 1.60856136e-02 + 2.65472837e-01 1.47241698e-02 3.77515765e-01 1.86181309e-04 + 3.34874680e-01 5.51582191e-03 2.39354347e-01 7.26927837e-03 + 5.47747192e-01 5.51889935e-03 4.56016096e-01 1.60795480e-02 diff --git a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_spindens_short_vmc_dmc.s001.stat_ref_spindensity_1_1_real.dat b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_spindens_short_vmc_dmc.s001.stat_ref_spindensity_1_1_real.dat index 0529e22309..eecac62992 100644 --- a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_spindens_short_vmc_dmc.s001.stat_ref_spindensity_1_1_real.dat +++ b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_spindens_short_vmc_dmc.s001.stat_ref_spindensity_1_1_real.dat @@ -1,10 +1,10 @@ # d d_err u u_err - 4.00000000e+00 1.000000000e-8 4.00000000e+00 1.000000000e-8 - 1.14627216e+00 1.000000000e-6 6.90516066e-01 1.000000000e-6 - 7.37273094e-01 1.000000000e-6 8.77989174e-01 1.000000000e-6 - 3.10892251e-01 1.000000000e-6 5.80478015e-01 1.000000000e-6 - 3.38305867e-01 1.000000000e-6 3.18728695e-01 1.000000000e-6 - 4.04791495e-01 1.000000000e-6 3.81810486e-01 1.000000000e-6 - 2.29494747e-01 1.000000000e-6 4.00076535e-01 1.000000000e-6 - 3.06646663e-01 1.000000000e-6 3.35521574e-01 1.000000000e-6 - 5.26323719e-01 1.000000000e-6 4.14879454e-01 1.000000000e-6 + 4.00000000e+00 0.00000000e+00 4.00000000e+00 4.44089210e-16 + 1.14854384e+00 1.40220469e-02 7.20642389e-01 3.42524983e-02 + 7.37088964e-01 1.19423143e-02 8.50682496e-01 4.88720155e-06 + 3.11027571e-01 3.74560345e-03 5.88620699e-01 3.22324762e-02 + 3.38435022e-01 6.43283931e-06 3.18629853e-01 2.14437131e-02 + 4.04725073e-01 7.52926623e-04 3.81872936e-01 1.15020535e-02 + 2.29631302e-01 6.70340339e-03 4.05722713e-01 4.36115683e-02 + 3.04049725e-01 3.27219191e-02 3.24581292e-01 1.74955687e-02 + 5.26498504e-01 4.18505527e-02 4.09247622e-01 8.85467628e-03 diff --git a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_spindens_short_vmc_dmc.s001.stat_ref_spindensity_4_4_comp.dat b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_spindens_short_vmc_dmc.s001.stat_ref_spindensity_4_4_comp.dat index 91b9b6fb1f..004d675368 100644 --- a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_spindens_short_vmc_dmc.s001.stat_ref_spindensity_4_4_comp.dat +++ b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_spindens_short_vmc_dmc.s001.stat_ref_spindensity_4_4_comp.dat @@ -1,10 +1,10 @@ # d d_err u u_err - 4.00000000e+00 1.000000000e-8 4.00000000e+00 1.000000000e-8 - 6.63478968e-01 1.000000000e-6 8.52117827e-01 1.000000000e-6 - 7.65726022e-01 1.000000000e-6 6.50306310e-01 1.000000000e-6 - 5.94672888e-01 1.000000000e-6 4.58620237e-01 1.000000000e-6 - 4.26607075e-01 1.000000000e-6 3.94272108e-01 1.000000000e-6 - 4.11934256e-01 1.000000000e-6 2.74996304e-01 1.000000000e-6 - 3.01156540e-01 1.000000000e-6 4.23207878e-01 1.000000000e-6 - 3.48682542e-01 1.000000000e-6 3.31748115e-01 1.000000000e-6 - 4.87741709e-01 1.000000000e-6 6.14731221e-01 1.000000000e-6 + 4.00000000e+00 0.00000000e+00 4.00000000e+00 0.00000000e+00 + 6.65910301e-01 2.04880805e-02 8.51928602e-01 1.43554161e-02 + 7.86537651e-01 2.42736022e-02 6.50104757e-01 6.14079542e-03 + 5.81948152e-01 2.33215336e-02 4.58366158e-01 2.23380992e-02 + 4.16358159e-01 8.02285045e-03 3.96864589e-01 8.80201982e-03 + 4.11809850e-01 5.84257237e-03 2.72514779e-01 7.68529378e-03 + 3.01108976e-01 2.97315881e-02 4.23206625e-01 9.76568746e-03 + 3.48813174e-01 1.06829664e-02 3.32004865e-01 4.07469929e-03 + 4.87513737e-01 2.66766837e-03 6.15009625e-01 1.86977407e-02 diff --git a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_spindens_short_vmc_dmc.s001.stat_ref_spindensity_4_4_real.dat b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_spindens_short_vmc_dmc.s001.stat_ref_spindensity_4_4_real.dat index a91045e088..9c674f1ebd 100644 --- a/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_spindens_short_vmc_dmc.s001.stat_ref_spindensity_4_4_real.dat +++ b/tests/solids/diamondC_1x1x1_pp/qmc-ref/det_qmc_spindens_short_vmc_dmc.s001.stat_ref_spindensity_4_4_real.dat @@ -1,10 +1,10 @@ # d d_err u u_err - 4.00000000e+00 1.000000000e-8 4.00000000e+00 1.000000000e-8 - 7.62905709e-01 1.000000000e-6 7.39653700e-01 1.000000000e-6 - 7.70184796e-01 1.000000000e-6 7.41322106e-01 1.000000000e-6 - 5.24455576e-01 1.000000000e-6 4.80451576e-01 1.000000000e-6 - 4.18915127e-01 1.000000000e-6 3.12842902e-01 1.000000000e-6 - 3.77066967e-01 1.000000000e-6 3.04742294e-01 1.000000000e-6 - 2.35170719e-01 1.000000000e-6 5.24792796e-01 1.000000000e-6 - 3.97537813e-01 1.000000000e-6 3.71574772e-01 1.000000000e-6 - 5.13763293e-01 1.000000000e-6 5.24619855e-01 1.000000000e-6 + 4.00000000e+00 2.22044605e-16 4.00000000e+00 0.00000000e+00 + 7.58859457e-01 3.01797768e-03 7.80234524e-01 8.65365743e-02 + 8.06072740e-01 1.33998451e-03 6.77818169e-01 3.23872329e-02 + 5.06643486e-01 6.27880773e-03 4.90723531e-01 6.67092498e-03 + 4.23239859e-01 1.19201959e-02 3.43432733e-01 7.97056804e-03 + 3.86463548e-01 2.75990470e-03 2.91251677e-01 8.22591500e-04 + 2.20646205e-01 3.54365565e-02 5.13906162e-01 1.88191493e-02 + 3.99340736e-01 2.58960888e-03 3.65725368e-01 4.89029085e-03 + 4.98733967e-01 2.56075019e-02 5.36907837e-01 2.47563984e-02 diff --git a/tests/solids/diamondC_2x1x1-Gaussian_pp/CMakeLists.txt b/tests/solids/diamondC_2x1x1-Gaussian_pp/CMakeLists.txt index 795e9ba501..ee83a0031c 100644 --- a/tests/solids/diamondC_2x1x1-Gaussian_pp/CMakeLists.txt +++ b/tests/solids/diamondC_2x1x1-Gaussian_pp/CMakeLists.txt @@ -61,20 +61,20 @@ if(NOT QMC_CUDA) if(QMC_MIXED_PRECISION) list(APPEND DET_DIAMOND_SCALARS "totenergy" "-22.7014044 0.000516") list(APPEND DET_DIAMOND_SCALARS "kinetic" "15.76862594 0.000516") - list(APPEND DET_DIAMOND_SCALARS "potential" "-38.47003035 0.000025") + list(APPEND DET_DIAMOND_SCALARS "potential" "-38.46978416 0.000025") list(APPEND DET_DIAMOND_SCALARS "eeenergy" "-5.67930456 0.000009") list(APPEND DET_DIAMOND_SCALARS "ionion" "-25.55133282 0.000001") list(APPEND DET_DIAMOND_SCALARS "localecp" "-12.0143307 0.000051") - list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "4.774937734 0.000026") + list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "4.77523301 0.000026") list(APPEND DET_DIAMOND_SCALARS "samples" "9 0.0") else() - list(APPEND DET_DIAMOND_SCALARS "totenergy" "-22.70066423 0.000001") + list(APPEND DET_DIAMOND_SCALARS "totenergy" "-22.70038582 0.000001") list(APPEND DET_DIAMOND_SCALARS "kinetic" "15.76939694 0.000001") - list(APPEND DET_DIAMOND_SCALARS "potential" "-38.47006117 0.000001") + list(APPEND DET_DIAMOND_SCALARS "potential" "-38.46978275 0.000001") list(APPEND DET_DIAMOND_SCALARS "eeenergy" "-5.67929898 0.000001") list(APPEND DET_DIAMOND_SCALARS "ionion" "-25.55132719 0.000001") list(APPEND DET_DIAMOND_SCALARS "localecp" "-12.01437633 0.000001") - list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "4.77494133 0.000001") + list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "4.77521942 0.000001") list(APPEND DET_DIAMOND_SCALARS "samples" "9 0.0") endif() diff --git a/tests/solids/diamondC_2x1x1-Gaussian_pp_MSD/CMakeLists.txt b/tests/solids/diamondC_2x1x1-Gaussian_pp_MSD/CMakeLists.txt index cd5fe506d8..9d1d7cadd1 100644 --- a/tests/solids/diamondC_2x1x1-Gaussian_pp_MSD/CMakeLists.txt +++ b/tests/solids/diamondC_2x1x1-Gaussian_pp_MSD/CMakeLists.txt @@ -84,37 +84,37 @@ if(NOT QMC_CUDA) else() if(QMC_COMPLEX) # VMC - list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "totenergy" "-21.36456878 0.000001") + list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "totenergy" "-21.36458168 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "kinetic" "18.75860076 0.000001") - list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "potential" "-40.12316954 0.000001") + list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "potential" "-40.12318244 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "eeenergy" "-4.77761896 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "localecp" "-10.90122054 0.000001") - list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "nonlocalecp" "1.10699716 0.000001") + list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "nonlocalecp" "1.10698394 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "ionion" "-25.55132719 0.000001") #DMC - list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "totenergy" "-21.69556672 0.000001") + list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "totenergy" "-21.69562984 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "kinetic" "18.36514388 0.000001") - list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "potential" "-40.06071060 0.000001") + list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "potential" "-40.06077372 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "eeenergy" "-5.32649923 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "localecp" "-10.70569785 0.000001") - list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "nonlocalecp" "1.52281367 0.000001") + list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "nonlocalecp" "1.52275023 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "ionion" "-25.55132719 0.000001") else() # VMC - list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "totenergy" "-21.03869868 0.000001") + list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "totenergy" "-21.03866915 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "kinetic" "20.61455762 0.000001") - list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "potential" "-41.65325630 0.000001") + list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "potential" "-41.65322677 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "eeenergy" "-4.40963853 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "localecp" "-13.17860152 0.000001") - list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "nonlocalecp" "1.48631094 0.000001") + list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "nonlocalecp" "1.48634016 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_VMC_SCALARS "ionion" "-25.55132719 0.000001") #DMC - list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "totenergy" "-21.21832528 0.000001") + list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "totenergy" "-21.21829172 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "kinetic" "18.98312444 0.000001") - list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "potential" "-40.20144972 0.000001") + list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "potential" "-40.20141616 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "eeenergy" "-4.75574225 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "localecp" "-10.90139086 0.000001") - list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "nonlocalecp" "1.00701057 0.000001") + list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "nonlocalecp" "1.00704382 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_SHORT_DMC_SCALARS "ionion" "-25.55132719 0.000001") endif() endif() @@ -237,11 +237,11 @@ if(NOT QMC_CUDA) if(QMC_COMPLEX) # VMC without drift list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "totenergy" - "-21.03266250 0.000001") + "-21.03263547 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "kinetic" "21.53043534 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "potential" - "-42.56309784 0.000001") + "-42.56307081 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "eeenergy" "-4.20408808 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "ionion" @@ -249,15 +249,15 @@ if(NOT QMC_CUDA) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "localecp" "-14.93105741 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "nonlocalecp" - "2.12337471 0.000001") + "2.12340158 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "samples" "144 0.0") # VMC with drift list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "totenergy" - "-21.79244251 0.000001") + "-21.79249332 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "kinetic" "20.34264322 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "potential" - "-42.13508573 0.000001") + "-42.13513654 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "eeenergy" "-4.99765165 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "ionion" @@ -265,15 +265,15 @@ if(NOT QMC_CUDA) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "localecp" "-14.00168724 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "nonlocalecp" - "2.41558022 0.000001") + "2.41552925 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "samples" "144 0.0") # DMC list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "totenergy" - "-21.77438877 0.000001") + "-21.77441682 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "kinetic" "21.72916062 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "potential" - "-43.50354939 0.000001") + "-43.50357863 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "eeenergy" "-4.47591187 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "ionion" @@ -281,7 +281,7 @@ if(NOT QMC_CUDA) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "localecp" "-15.03968077 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "nonlocalecp" - "1.56337031 0.000001") + "1.56334141 0.000001") else() # VMC without drift list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "totenergy" @@ -302,11 +302,11 @@ if(NOT QMC_CUDA) "144.00000000 0.0") # VMC with drift list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "totenergy" - "-21.16496822 0.000001") + "-21.16501162 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "kinetic" "19.67417373 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "potential" - "-40.83914194 0.000001") + "-40.83918534 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "eeenergy" "-4.53265658 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "ionion" @@ -314,16 +314,16 @@ if(NOT QMC_CUDA) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "localecp" "-13.36631725 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "nonlocalecp" - "2.61115908 0.000001") + "2.61111536 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "samples" "144.00000000 0.0") # DMC list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "totenergy" - "-20.79227061 0.000001") + "-20.79231965 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "kinetic" "21.05924365 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "potential" - "-41.85151426 0.000001") + "-41.85156470 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "eeenergy" "-3.83828756 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "ionion" @@ -331,7 +331,7 @@ if(NOT QMC_CUDA) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "localecp" "-16.19033691 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "nonlocalecp" - "3.72843740 0.000001") + "3.72838694 0.000001") endif() endif() @@ -455,11 +455,11 @@ if(NOT QMC_CUDA) if(QMC_COMPLEX) # VMC without drift list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "totenergy" - "-21.44267742 0.000001") + "-21.44265149 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "kinetic" "17.50276467 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "potential" - "-38.94544209 0.000001") + "-38.94541616 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "eeenergy" "-5.08527024 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "ionion" @@ -467,15 +467,15 @@ if(NOT QMC_CUDA) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "localecp" "-9.83228352 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "nonlocalecp" - "1.52343873 0.000001") + "1.52346451 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "samples" "144 0.0") # VMC with drift list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "totenergy" - "-21.28433581 0.000001") + "-21.28437886 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "kinetic" "21.27982716 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "potential" - "-42.56416297 0.000001") + "-42.56420602 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "eeenergy" "-4.68529657 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "ionion" @@ -483,31 +483,31 @@ if(NOT QMC_CUDA) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "localecp" "-15.31087672 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "nonlocalecp" - "2.98333738 0.000001") + "2.98329418 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "samples" "144 0.0") # DMC list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "totenergy" "-22.02239785 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "kinetic" - "22.26956045 0.000001") + "22.26955740 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "potential" - "-44.29195830 0.000001") + "-44.29195355 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "eeenergy" "-4.92804100 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "ionion" "-25.55132706 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "localecp" - "-17.22155131 0.000001") + "-17.22154714 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "nonlocalecp" "3.40896107 0.000001") else() # VMC without drift list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "totenergy" - "-21.30267144 0.000001") + "-21.30259555 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "kinetic" "19.93254641 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "potential" - "-41.23521784 0.000001") + "-41.23514196 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "eeenergy" "-5.06956602 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "ionion" @@ -515,16 +515,16 @@ if(NOT QMC_CUDA) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "localecp" "-12.19151812 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "nonlocalecp" - "1.57719350 0.000001") + "1.57726906 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "samples" "144.00000000 0.0") # VMC with drift list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "totenergy" - "-21.50423449 0.000001") + "-21.50421476 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "kinetic" "20.70369649 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "potential" - "-42.20793098 0.000001") + "-42.20791125 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "eeenergy" "-4.69046880 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "ionion" @@ -532,16 +532,16 @@ if(NOT QMC_CUDA) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "localecp" "-13.26890009 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "nonlocalecp" - "1.30276510 0.000001") + "1.30278451 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "samples" "144.00000000 0.0") # DMC list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "totenergy" - "-21.64073241 0.000001") + "-21.64075612 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "kinetic" "20.93567485 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "potential" - "-42.57640726 0.000001") + "-42.57643174 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "eeenergy" "-4.90231612 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "ionion" @@ -549,7 +549,7 @@ if(NOT QMC_CUDA) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "localecp" "-13.86140151 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "nonlocalecp" - "1.73863757 0.000001") + "1.73861336 0.000001") endif() endif() @@ -673,11 +673,11 @@ if(NOT QMC_CUDA) if(QMC_COMPLEX) # VMC without drift list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "totenergy" - "-21.03294400 0.000001") + "-21.03298214 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "kinetic" "20.65585352 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "potential" - "-41.68879752 0.000001") + "-41.68883566 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "eeenergy" "-4.40762168 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "ionion" @@ -685,15 +685,15 @@ if(NOT QMC_CUDA) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "localecp" "-13.87483540 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "nonlocalecp" - "2.14498663 0.000001") + "2.14494833 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "samples" "144 0.0") # VMC with drift list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "totenergy" - "-21.51006989 0.000001") + "-21.51010377 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "kinetic" "19.78926663 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "potential" - "-41.29933652 0.000001") + "-41.29937040 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "eeenergy" "-4.87341474 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "ionion" @@ -701,15 +701,15 @@ if(NOT QMC_CUDA) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "localecp" "-13.00549989 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "nonlocalecp" - "2.13090517 0.000001") + "2.13087113 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "samples" "144 0.0") # DMC list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "totenergy" - "-21.60475684 0.000001") + "-21.60479759 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "kinetic" "21.43356346 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "potential" - "-43.03832030 0.000001") + "-43.03836124 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "eeenergy" "-4.62212422 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "ionion" @@ -717,15 +717,15 @@ if(NOT QMC_CUDA) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "localecp" "-14.01496528 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "nonlocalecp" - "1.15009626 0.000001") + "1.15005588 0.000001") else() # VMC without drift list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "totenergy" - "-20.84292853 0.000001") + "-20.84291775 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "kinetic" "19.68818617 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "potential" - "-40.53111470 0.000001") + "-40.53110391 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "eeenergy" "-4.27768409 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "ionion" @@ -733,16 +733,16 @@ if(NOT QMC_CUDA) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "localecp" "-11.80294323 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "nonlocalecp" - "1.10083968 0.000001") + "1.10085031 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "samples" "144.00000000 0.0") # VMC with drift list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "totenergy" - "-20.97505088 0.000001") + "-20.97512384 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "kinetic" "19.90145613 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "potential" - "-40.87650700 0.000001") + "-40.87657996 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "eeenergy" "-4.46662861 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "ionion" @@ -750,24 +750,24 @@ if(NOT QMC_CUDA) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "localecp" "-13.57462590 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "nonlocalecp" - "2.71607457 0.000001") + "2.71600145 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "samples" "144.00000000 0.0") # DMC list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "totenergy" - "-21.06954729 0.000001") + "-21.06958081 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "kinetic" "21.41422718 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "potential" - "-42.48377447 0.000001") + "-42.48381031 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "eeenergy" "-4.24343589 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "ionion" "-25.55132706 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "localecp" - "-16.56048685 0.000001") + "-16.56049089 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "nonlocalecp" - "3.87147533 0.000001") + "3.87144211 0.000001") endif() endif() @@ -891,11 +891,11 @@ if(NOT QMC_CUDA) if(QMC_COMPLEX) # VMC without drift list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "totenergy" - "-21.58289265 0.000001") + "-21.58292835 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "kinetic" "20.38781180 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "potential" - "-41.97070445 0.000001") + "-41.97074015 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "eeenergy" "-4.79329398 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "ionion" @@ -903,15 +903,15 @@ if(NOT QMC_CUDA) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "localecp" "-13.37215305 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "nonlocalecp" - "1.74606964 0.000001") + "1.74603379 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "samples" "144 0.0") # VMC with drift list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "totenergy" - "-21.76136769 0.000001") + "-21.76137624 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "kinetic" "21.68396377 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "potential" - "-43.44533145 0.000001") + "-43.44534001 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "eeenergy" "-4.61354584 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "ionion" @@ -919,15 +919,15 @@ if(NOT QMC_CUDA) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "localecp" "-14.61321213 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "nonlocalecp" - "1.33275358 0.000001") + "1.33274487 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "samples" "144 0.0") # DMC list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "totenergy" - "-21.27076431 0.000001") + "-21.27077147 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "kinetic" "20.20677813 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "potential" - "-41.47754244 0.000001") + "-41.47755154 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "eeenergy" "-4.42449658 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "ionion" @@ -935,15 +935,15 @@ if(NOT QMC_CUDA) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "localecp" "-12.46418943 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "nonlocalecp" - "0.96247062 0.000001") + "0.96246237 0.000001") else() # VMC without drift list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "totenergy" - "-21.03372308 0.000001") + "-21.03367753 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "kinetic" "20.68179752 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "potential" - "-41.71552059 0.000001") + "-41.71547504 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "eeenergy" "-4.05542459 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "ionion" @@ -951,16 +951,16 @@ if(NOT QMC_CUDA) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "localecp" "-14.26281752 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "nonlocalecp" - "2.15404858 0.000001") + "2.15409398 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "samples" "144.00000000 0.0") # VMC with drif list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "totenergy" - "-21.54032047 0.000001") + "-21.54037156 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "kinetic" "19.92752205 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "potential" - "-41.46784252 0.000001") + "-41.46789361 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "eeenergy" "-4.99217592 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "ionion" @@ -968,16 +968,16 @@ if(NOT QMC_CUDA) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "localecp" "-12.74451933 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "nonlocalecp" - "1.82017979 0.000001") + "1.82012855 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "samples" "144.00000000 0.0") # DMC list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "totenergy" - "-21.61183432 0.000001") + "-21.61181965 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "kinetic" "20.63430258 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "potential" - "-42.24613689 0.000001") + "-42.24612241 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "eeenergy" "-5.37797272 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "ionion" @@ -985,7 +985,7 @@ if(NOT QMC_CUDA) list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "localecp" "-12.33231856 0.000001") list(APPEND det_diamondC_2x1x1-Gaussian_pp_MSD_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "nonlocalecp" - "1.01548145 0.000001") + "1.01549582 0.000001") endif() endif() diff --git a/tests/solids/diamondC_2x1x1_pp/CMakeLists.txt b/tests/solids/diamondC_2x1x1_pp/CMakeLists.txt index 0b430e6025..c058c39529 100644 --- a/tests/solids/diamondC_2x1x1_pp/CMakeLists.txt +++ b/tests/solids/diamondC_2x1x1_pp/CMakeLists.txt @@ -326,48 +326,48 @@ qmc_run_and_check( if(NOT QMC_CUDA) if(QMC_MIXED_PRECISION) if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_SCALARS "totenergy" "-22.30282849 0.00003531") + list(APPEND DET_DIAMOND2_SCALARS "totenergy" "-22.30533101 0.00003531") list(APPEND DET_DIAMOND2_SCALARS "kinetic" "19.25970008 0.00012922") - list(APPEND DET_DIAMOND2_SCALARS "potential" "-41.56252857 0.00009881") + list(APPEND DET_DIAMOND2_SCALARS "potential" "-41.56500083 0.00009881") list(APPEND DET_DIAMOND2_SCALARS "eeenergy" "-7.25690848 0.00002388") list(APPEND DET_DIAMOND2_SCALARS "ionion" "-25.55133296 0.0000014") list(APPEND DET_DIAMOND2_SCALARS "localecp" "-10.85086697 0.00021079") - list(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.09657984 0.00008703") + list(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.09409341 0.00008703") list(APPEND DET_DIAMOND2_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_DIAMOND2_SCALARS "kecorr" "0.030264591387 0.000001") list(APPEND DET_DIAMOND2_SCALARS "flux" "-5.34650349 0.00047629") else() - list(APPEND DET_DIAMOND2_SCALARS "totenergy" "-22.29892024 0.00008588") + list(APPEND DET_DIAMOND2_SCALARS "totenergy" "-22.30137427 0.00008588") list(APPEND DET_DIAMOND2_SCALARS "kinetic" "19.26598410 0.00014541") - list(APPEND DET_DIAMOND2_SCALARS "potential" "-41.56490434 0.00007327") + list(APPEND DET_DIAMOND2_SCALARS "potential" "-41.56735736 0.00007327") list(APPEND DET_DIAMOND2_SCALARS "eeenergy" "-7.25613581 0.00002740") list(APPEND DET_DIAMOND2_SCALARS "ionion" "-25.55133291 0.00000135") list(APPEND DET_DIAMOND2_SCALARS "localecp" "-10.85690056 0.00018856") - list(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.09946494 0.00010037") + list(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.09698211 0.00010037") list(APPEND DET_DIAMOND2_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_DIAMOND2_SCALARS "kecorr" "0.030264591387 0.000001") list(APPEND DET_DIAMOND2_SCALARS "flux" "-5.36613862 0.00026178") endif() else() if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_SCALARS "totenergy" "-22.30283274 0.000001") + list(APPEND DET_DIAMOND2_SCALARS "totenergy" "-22.30530591 0.000001") list(APPEND DET_DIAMOND2_SCALARS "kinetic" "19.25965947 0.000001") - list(APPEND DET_DIAMOND2_SCALARS "potential" "-41.56249222 0.000001") + list(APPEND DET_DIAMOND2_SCALARS "potential" "-41.56496539 0.000001") list(APPEND DET_DIAMOND2_SCALARS "eeenergy" "-7.25691718 0.000001") list(APPEND DET_DIAMOND2_SCALARS "ionion" "-25.55132676 0.000001") list(APPEND DET_DIAMOND2_SCALARS "localecp" "-10.85078393 0.000001") - list(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.09653564 0.000001") + list(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.09406269 0.000001") list(APPEND DET_DIAMOND2_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_DIAMOND2_SCALARS "kecorr" "0.030264591387 0.000001") list(APPEND DET_DIAMOND2_SCALARS "flux" "-5.34634371 0.000001") else() - list(APPEND DET_DIAMOND2_SCALARS "totenergy" "-22.29890271 0.000001") + list(APPEND DET_DIAMOND2_SCALARS "totenergy" "-22.30137564 0.000001") list(APPEND DET_DIAMOND2_SCALARS "kinetic" "19.26597773 0.000001") - list(APPEND DET_DIAMOND2_SCALARS "potential" "-41.56488044 0.000001") + list(APPEND DET_DIAMOND2_SCALARS "potential" "-41.56735337 0.000001") list(APPEND DET_DIAMOND2_SCALARS "eeenergy" "-7.25613869 0.000001") list(APPEND DET_DIAMOND2_SCALARS "ionion" "-25.55132676 0.000001") list(APPEND DET_DIAMOND2_SCALARS "localecp" "-10.85686146 0.000001") - list(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.09944647 0.000001") + list(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.09697376 0.000001") list(APPEND DET_DIAMOND2_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_DIAMOND2_SCALARS "kecorr" "0.030264591387 0.000001") list(APPEND DET_DIAMOND2_SCALARS "flux" "-5.36609515 0.000001") @@ -398,45 +398,45 @@ if(NOT QMC_CUDA) if(QMC_MIXED_PRECISION) if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-20.89906878 0.00003607") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-20.89975510 0.00003607") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "19.81050328 0.00005723") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-40.70957206 0.00004795") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-40.71023491 0.00004795") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-4.88692256 0.00001674") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55133347 0.0000014") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-12.28339315 0.00005318") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "2.01207712 0.00000726") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "2.01141963 0.00000726") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-4.27897453 0.00047829") else() - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-20.90124041 0.00002587") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-20.90188936 0.00002587") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "19.80808002 0.00006011") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-40.70932043 0.00004784") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-40.71000239 0.00004784") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-4.88667164 0.00001946") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55133347 0.00000135") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-12.28328453 0.00004867") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "2.01196921 0.00000802") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "2.01130431 0.00000802") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-4.27510325 0.0005331") endif() else() if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-20.89907078 0.000001") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-20.89973004 0.000001") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "19.81049790 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-40.70956869 0.000001") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-40.71022794 0.000001") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-4.88692549 0.000001") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55132759 0.000001") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-12.28339508 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "2.01207948 0.000001") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "2.01141941 0.000001") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-4.27897265 0.000001") else() - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-20.90122714 0.000001") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-20.90189047 0.000001") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "19.80809983 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-40.70932697 0.000001") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-40.70999030 0.000001") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-4.88666485 0.000001") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55132759 0.000001") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-12.28329977 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "2.01196524 0.000001") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "2.01130109 0.000001") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-4.27513066 0.000001") endif() @@ -457,45 +457,45 @@ if(NOT QMC_CUDA) # VMC DELAYED-UPDATE if(QMC_MIXED_PRECISION) if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-20.94751794 0.00001857") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-20.94830746 0.00001857") list(APPEND DET_DIAMOND2_DELAY_SCALARS "kinetic" "16.53206588 0.00002208") - list(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-37.47958111 0.00002475") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-37.48037247 0.00002475") list(APPEND DET_DIAMOND2_DELAY_SCALARS "eeenergy" "-4.25515637 0.00000418") list(APPEND DET_DIAMOND2_DELAY_SCALARS "ionion" "-25.55133296 0.0000014") list(APPEND DET_DIAMOND2_DELAY_SCALARS "localecp" "-9.39410011 0.00002983") - list(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "1.72100833 0.0000045") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "1.72022581 0.0000045") list(APPEND DET_DIAMOND2_DELAY_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_DIAMOND2_DELAY_SCALARS "flux" "-12.47276797 0.00007329") else() - list(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-20.94387477 0.0000242") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-20.94466442 0.0000242") list(APPEND DET_DIAMOND2_DELAY_SCALARS "kinetic" "16.53548278 0.00002493") - list(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-37.47935755 0.00002767") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-37.48014302 0.00002767") list(APPEND DET_DIAMOND2_DELAY_SCALARS "eeenergy" "-4.25504497 0.00000506") list(APPEND DET_DIAMOND2_DELAY_SCALARS "ionion" "-25.55133291 0.00000135") list(APPEND DET_DIAMOND2_DELAY_SCALARS "localecp" "-9.39386018 0.00002929") - list(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "1.72088050 0.0000045") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "1.72009549 0.0000045") list(APPEND DET_DIAMOND2_DELAY_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_DIAMOND2_DELAY_SCALARS "flux" "-12.48033341 0.00006604") endif() else() if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-20.94752145 0.000001") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-20.94830517 0.000001") list(APPEND DET_DIAMOND2_DELAY_SCALARS "kinetic" "16.53205375 0.000001") - list(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-37.47957520 0.000001") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-37.48035891 0.000001") list(APPEND DET_DIAMOND2_DELAY_SCALARS "eeenergy" "-4.25515766 0.000001") list(APPEND DET_DIAMOND2_DELAY_SCALARS "ionion" "-25.55132676 0.000001") list(APPEND DET_DIAMOND2_DELAY_SCALARS "localecp" "-9.39410085 0.000001") - list(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "1.72101007 0.000001") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "1.72022658 0.000001") list(APPEND DET_DIAMOND2_DELAY_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_DIAMOND2_DELAY_SCALARS "flux" "-12.47274689 0.000001") else() - list(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-20.94387935 0.000001") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-20.94466713 0.000001") list(APPEND DET_DIAMOND2_DELAY_SCALARS "kinetic" "16.53547309 0.000001") - list(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-37.47935243 0.000001") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-37.48014022 0.000001") list(APPEND DET_DIAMOND2_DELAY_SCALARS "eeenergy" "-4.25504502 0.000001") list(APPEND DET_DIAMOND2_DELAY_SCALARS "ionion" "-25.55132676 0.000001") list(APPEND DET_DIAMOND2_DELAY_SCALARS "localecp" "-9.39386209 0.000001") - list(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "1.72088142 0.000001") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "1.72009386 0.000001") list(APPEND DET_DIAMOND2_DELAY_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_DIAMOND2_DELAY_SCALARS "flux" "-12.48031692 0.000001") endif() @@ -516,42 +516,42 @@ if(NOT QMC_CUDA) # DMC RUN if(QMC_MIXED_PRECISION) if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-21.04525299 0.00001029") + list(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-21.03726740 0.00001029") list(APPEND DET_DIAMOND2_DMC_SCALARS "kinetic" "22.67695498 0.00001003") - list(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-43.72220797 0.00000515") + list(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-43.71422745 0.00000515") list(APPEND DET_DIAMOND2_DMC_SCALARS "eeenergy" "-6.17624904 0.000001") list(APPEND DET_DIAMOND2_DMC_SCALARS "ionion" "-25.55133296 0.0000014") list(APPEND DET_DIAMOND2_DMC_SCALARS "localecp" "-9.10928079 0.00000442") - list(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "-2.88534519 0.00000177") + list(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "-2.87736895 0.00000177") list(APPEND DET_DIAMOND2_DMC_SCALARS "samples" "9.00000000 0.0") else() - list(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-21.05326001 0.00001462") + list(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-21.04527459 0.00001462") list(APPEND DET_DIAMOND2_DMC_SCALARS "kinetic" "22.66898761 0.00001749") - list(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-43.72224762 0.00000912") + list(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-43.71426623 0.00000912") list(APPEND DET_DIAMOND2_DMC_SCALARS "eeenergy" "-6.17623877 0.00000144") list(APPEND DET_DIAMOND2_DMC_SCALARS "ionion" "-25.55133291 0.00000135") list(APPEND DET_DIAMOND2_DMC_SCALARS "localecp" "-9.10933337 0.00000562") - list(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "-2.88534257 0.00000442") + list(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "-2.87736218 0.00000442") list(APPEND DET_DIAMOND2_DMC_SCALARS "samples" "9.00000000 0.0") endif() else() if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-21.04525132 0.000001") + list(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-21.03727496 0.000001") list(APPEND DET_DIAMOND2_DMC_SCALARS "kinetic" "22.67697372 0.000001") - list(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-43.72222505 0.000001") + list(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-43.71424868 0.000001") list(APPEND DET_DIAMOND2_DMC_SCALARS "eeenergy" "-6.17624438 0.000001") list(APPEND DET_DIAMOND2_DMC_SCALARS "ionion" "-25.55132676 0.000001") list(APPEND DET_DIAMOND2_DMC_SCALARS "localecp" "-9.10929967 0.000001") - list(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "-2.88535424 0.000001") + list(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "-2.87737760 0.000001") list(APPEND DET_DIAMOND2_DMC_SCALARS "samples" "9.00000000 0.0") else() - list(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-21.05325436 0.000001") + list(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-21.04527554 0.000001") list(APPEND DET_DIAMOND2_DMC_SCALARS "kinetic" "22.66901302 0.000001") - list(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-43.72226738 0.000001") + list(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-43.71428856 0.000001") list(APPEND DET_DIAMOND2_DMC_SCALARS "eeenergy" "-6.17624150 0.000001") list(APPEND DET_DIAMOND2_DMC_SCALARS "ionion" "-25.55132676 0.000001") list(APPEND DET_DIAMOND2_DMC_SCALARS "localecp" "-9.10934270 0.000001") - list(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "-2.88535642 0.000001") + list(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "-2.87737733 0.000001") list(APPEND DET_DIAMOND2_DMC_SCALARS "samples" "9.00000000 0.0") endif() endif() @@ -570,42 +570,42 @@ if(NOT QMC_CUDA) if(QMC_MIXED_PRECISION) if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-20.05406268 0.00002128") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-20.05521495 0.00002128") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "24.80059962 0.00002563") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-44.85466230 0.00000861") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-44.85581823 0.00000861") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-5.88258978 0.00000192") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55133347 0.0000014") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.39535242 0.00000777") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "2.97461337 0.00001229") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "2.97345613 0.00001229") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "samples" "9.00000000 0.0") else() - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-20.06586308 0.00001859") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-20.06701300 0.00001859") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "24.78874085 0.00002343") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-44.85460393 0.00001142") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-44.85577373 0.00001142") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-5.88258752 0.00000163") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55133347 0.00000135") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.39536396 0.00001074") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "2.97468101 0.00001354") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "2.97349421 0.00001354") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "samples" "9.00000000 0.0") endif() else() if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-20.05408038 0.000001") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-20.05523691 0.000001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "24.80059874 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-44.85467912 0.000001") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-44.85583564 0.000001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-5.88258720 0.000001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55132759 0.000001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.39537067 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "2.97460635 0.000001") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "2.97344902 0.000001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "samples" "9.00000000 0.0") else() - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-20.06589085 0.000001") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-20.06704958 0.000001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "24.78873011 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-44.85462096 0.000001") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-44.85577969 0.000001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-5.88258525 0.000001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55132759 0.000001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.39536387 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "2.97465575 0.000001") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "2.97349622 0.000001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "samples" "9.00000000 0.0") endif() endif() @@ -625,88 +625,88 @@ if(NOT QMC_CUDA) if(QMC_MIXED_PRECISION) if(QMC_COMPLEX) # Cycle 1 - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "totenergy" "-22.05192916 0.0005") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "totenergy" "-22.04961268 0.0005") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "kinetic" "19.21103034 0.0005") - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "potential" "-41.26295939 0.0001") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "potential" "-41.26064989 0.0001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "eeenergy" "-6.68405093 0.00003") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "ionion" "-25.55133345 0.000002") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "localecp" "-10.92577863 0.0002") - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "nonlocalecp" "1.89820362 0.0001") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "nonlocalecp" "1.90051359 0.0001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "flux" "-0.31336816 0.001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "samples" "18.00000000 0.0") #Cycle 2 list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "totenergy" "-21.30130291 0.0005") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "kinetic" "19.77013829 0.0005") - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "potential" "-41.07144136 0.0001") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "potential" "-41.07208174 0.0001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "eeenergy" "-6.35883147 0.00003") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "ionion" "-25.55133345 0.000002") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "localecp" "-10.53491810 0.0002") - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "nonlocalecp" "1.37364166 0.0001") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "nonlocalecp" "1.37300099 0.0001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "flux" "-9.80945206 0.001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "samples" "18.00000000 0.0") else() #Cycle 1 - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "totenergy" "-22.05264378 0.0005") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "totenergy" "-22.05032857 0.0005") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "kinetic" "19.21031605 0.0005") - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "potential" "-41.26295995 0.0001") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "potential" "-41.26065015 0.0001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "eeenergy" "-6.68405093 0.00003") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "ionion" "-25.55133345 0.000002") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "localecp" "-10.92577863 0.0002") - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "nonlocalecp" "1.89820306 0.0001") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "nonlocalecp" "1.90051333 0.0001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "flux" "-0.31142934 0.001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "samples" "18.00000000 0.0") #Cycle 2 list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "totenergy" "-21.31027285 0.0005") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "kinetic" "19.76116869 0.0005") - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "potential" "-41.07144191 0.0001") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "potential" "-41.07208140 0.0001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "eeenergy" "-6.35883147 0.00003") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "ionion" "-25.55133345 0.000002") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "localecp" "-10.53491810 0.0002") - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "nonlocalecp" "1.37364111 0.0001") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "nonlocalecp" "1.37300133 0.0001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "flux" "-9.79154968 0.001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "samples" "18.00000000 0.0") endif() else() if(QMC_COMPLEX) #Cycle 1 - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "totenergy" "-22.05191472 0.000001") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "totenergy" "-22.04960550 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "kinetic" "19.21103957 0.000001") - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "potential" "-41.26295429 0.000001") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "potential" "-41.26064507 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "eeenergy" "-6.68404915 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "ionion" "-25.55132719 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "localecp" "-10.92578832 0.000001") - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "nonlocalecp" "1.89821036 0.000001") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "nonlocalecp" "1.90051926 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "flux" "-0.31336458 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "samples" "18.00000000 0.0") #Cycle 2 - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "totenergy" "-21.30129940 0.000001") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "totenergy" "-21.30193945 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "kinetic" "19.77014450 0.000001") - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "potential" "-41.07144390 0.000001") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "potential" "-41.07208395 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "eeenergy" "-6.35882865 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "ionion" "-25.55132719 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "localecp" "-10.53492678 0.000001") - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "nonlocalecp" "1.37363872 0.000001") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "nonlocalecp" "1.37299835 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "flux" "-9.80949941 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "samples" "18.00000000 0.0") else() #Cycle 1 - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "totenergy" "-22.05263010 0.000001") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "totenergy" "-22.05031517 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "kinetic" "19.21032487 0.000001") - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "potential" "-41.26295497 0.000001") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "potential" "-41.26064004 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "eeenergy" "-6.68404915 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "ionion" "-25.55132719 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "localecp" "-10.92578832 0.000001") - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "nonlocalecp" "1.89820968 0.000001") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "nonlocalecp" "1.90052429 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "flux" "-0.31141016 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS1_SCALARS "samples" "18.00000000 0.0") #Cycle 2 - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "totenergy" "-21.31026809 0.000001") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "totenergy" "-21.31090193 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "kinetic" "19.76117659 0.000001") - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "potential" "-41.07144467 0.000001") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "potential" "-41.07207852 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "eeenergy" "-6.35882865 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "ionion" "-25.55132719 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "localecp" "-10.53492678 0.000001") - list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "nonlocalecp" "1.37363795 0.000001") + list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "nonlocalecp" "1.37300379 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "flux" "-9.79159774 0.000001") list(APPEND DET_DIAMOND2_VMC_BATCH_MWALKERS2_SCALARS "samples" "18.00000000 0.0") endif() @@ -755,11 +755,11 @@ if(NOT QMC_CUDA) # VMC with drift list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "totenergy" "-21.40819399 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "kinetic" "21.75835414 0.0005") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "potential" "-43.16654810 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "potential" "-43.16599791 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "eeenergy" "-5.31127989 0.00003") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "ionion" "-25.55133345 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "localecp" "-13.83088578 0.0002") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "nonlocalecp" "1.52695101 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "nonlocalecp" "1.52749084 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "flux" "1.55142989 0.001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "samples" "144 0.0") # DMC @@ -785,11 +785,11 @@ if(NOT QMC_CUDA) # VMC with drift list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "totenergy" "-21.34835919 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "kinetic" "22.16238919 0.0005") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "potential" "-43.51074829 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "potential" "-43.50991019 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "eeenergy" "-5.07821053 0.00003") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "ionion" "-25.55133345 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "localecp" "-14.40620204 0.0002") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "nonlocalecp" "1.52499772 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "nonlocalecp" "1.52584469 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "flux" "1.35192553 0.001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "samples" "144.00000000 0.0") # DMC @@ -805,64 +805,64 @@ if(NOT QMC_CUDA) else() if(QMC_COMPLEX) # VMC without drift - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "totenergy" "-21.77970598 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "totenergy" "-21.77929369 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "kinetic" "22.07862416 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "potential" "-43.85833014 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "potential" "-43.85791786 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "eeenergy" "-4.98351398 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "ionion" "-25.55132719 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "localecp" "-14.61422806 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "nonlocalecp" "1.29073910 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "nonlocalecp" "1.29115107 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "flux" "-10.01746831 0.00001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "samples" "144.00000000 0.0") # VMC with drift - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "totenergy" "-21.64880981 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "totenergy" "-21.64814406 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "kinetic" "21.77217213 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "potential" "-43.42098194 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "potential" "-43.42031618 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "eeenergy" "-4.73027440 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "ionion" "-25.55132719 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "localecp" "-14.29275394 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "nonlocalecp" "1.15337360 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "nonlocalecp" "1.15403904 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "flux" "-1.54466089 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "samples" "144 0.0") # DMC - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "totenergy" "-21.45587606 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "kinetic" "20.81022717 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "potential" "-42.26610323 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "eeenergy" "-4.20981722 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "totenergy" "-21.45553363 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "kinetic" "20.81021279 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "potential" "-42.26574643 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "eeenergy" "-4.20979989 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "ionion" "-25.55132719 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "localecp" "-12.61049505 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "nonlocalecp" "0.10553624 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "flux" "-4.19778396 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "nonlocalecp" "0.10587678 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "flux" "-4.19781920 0.000001") else() # VMC without drift - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "totenergy" "-21.77684587 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "totenergy" "-21.77643336 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "kinetic" "22.08147768 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "potential" "-43.85832356 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "potential" "-43.85791104 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "eeenergy" "-4.98351398 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "ionion" "-25.55132719 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "localecp" "-14.61422806 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "nonlocalecp" "1.29074568 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "nonlocalecp" "1.29115788 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "flux" "-10.02287436 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_1_SCALARS "samples" "144 0.0") # VMC with drift - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "totenergy" "-21.64788214 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "totenergy" "-21.64720862 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "kinetic" "21.77346471 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "potential" "-43.42134685 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "potential" "-43.42067333 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "eeenergy" "-4.73021029 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "ionion" "-25.55132719 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "localecp" "-14.29312925 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "nonlocalecp" "1.15331988 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "nonlocalecp" "1.15399309 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "flux" "-1.54298684 0.00001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_2_SCALARS "samples" "144.00000000 0.0") # DMC - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "totenergy" "-21.45991354 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "kinetic" "20.80700067 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "potential" "-42.26691421 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "eeenergy" "-4.20986831 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "totenergy" "-21.45957106 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "kinetic" "20.80698636 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "potential" "-42.26655742 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "eeenergy" "-4.20985092 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "ionion" "-25.55132719 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "localecp" "-12.61110393 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "nonlocalecp" "0.10538522 0.00001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "flux" "-4.18809634 0.00001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "nonlocalecp" "0.10572588 0.00001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t4_3_SCALARS "flux" "-4.18813112 0.00001") endif() endif() @@ -945,21 +945,21 @@ if(NOT QMC_CUDA) # VMC with drift list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "totenergy" "-21.76467747 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "kinetic" "19.49291275 0.0005") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "potential" "-41.25759022 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "potential" "-41.25801003 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "eeenergy" "-5.74480542 0.00003") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "ionion" "-25.55133345 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "localecp" "-11.45744019 0.0002") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "nonlocalecp" "1.49598884 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "nonlocalecp" "1.49558003 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "flux" "-1.28278001 0.001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "samples" "144.00000000 0.0") # DMC list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "totenergy" "-22.22433395 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "kinetic" "19.10457607 0.0005") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "potential" "-41.32891006 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "potential" "-41.32836692 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "eeenergy" "-5.53681243 0.00003") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "ionion" "-25.55133345 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "localecp" "-12.48670659 0.0002") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "nonlocalecp" "2.24594241 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "nonlocalecp" "2.24647505 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "flux" "-6.00048904 0.001") else() # VMC without drift @@ -975,83 +975,83 @@ if(NOT QMC_CUDA) # VMC with drift list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "totenergy" "-21.76315171 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "kinetic" "19.49451168 0.0005") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "potential" "-41.25766339 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "potential" "-41.25805477 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "eeenergy" "-5.74484542 0.00003") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "ionion" "-25.55133345 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "localecp" "-11.45746322 0.0002") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "nonlocalecp" "1.49597869 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "nonlocalecp" "1.49557430 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "flux" "-1.29073155 0.001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "samples" "144.00000000 0.0") # DMC list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "totenergy" "-22.22611131 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "kinetic" "19.10316757 0.0005") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "potential" "-41.32927901 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "potential" "-41.32873326 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "eeenergy" "-5.53677170 0.00003") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "ionion" "-25.55133345 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "localecp" "-12.48674850 0.0002") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "nonlocalecp" "2.24557464 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "nonlocalecp" "2.24611461 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "flux" "-5.99726842 0.001") endif() else() if(QMC_COMPLEX) # VMC without drift - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "totenergy" "-21.69113073 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "totenergy" "-21.69126886 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "kinetic" "19.62048294 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "potential" "-41.31161367 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "potential" "-41.31175180 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "eeenergy" "-5.78662718 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "ionion" "-25.55132719 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "localecp" "-12.25902950 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "nonlocalecp" "2.28537020 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "nonlocalecp" "2.28523175 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "flux" "-2.60864883 0.00001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "samples" "144.00000000 0.0") # VMC with drift - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "totenergy" "-21.76398145 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "totenergy" "-21.76410217 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "kinetic" "20.42744622 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "potential" "-42.19142767 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "potential" "-42.19154839 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "eeenergy" "-5.74796574 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "ionion" "-25.55132719 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "localecp" "-12.53877422 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "nonlocalecp" "1.64663949 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "nonlocalecp" "1.64651845 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "flux" "-6.56613667 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "samples" "144 0.0") # DMC - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "totenergy" "-21.96323690 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "totenergy" "-21.96273592 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "kinetic" "19.86538294 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "potential" "-41.82861984 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "potential" "-41.82812005 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "eeenergy" "-5.92974250 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "ionion" "-25.55132719 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "localecp" "-12.66622927 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "nonlocalecp" "2.31867912 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "flux" "-5.04750235 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "localecp" "-12.66622466 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "nonlocalecp" "2.31917484 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "flux" "-5.04753163 0.000001") else() # VMC without drift - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "totenergy" "-21.69329544 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "totenergy" "-21.69343607 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "kinetic" "19.61830510 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "potential" "-41.31160054 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "potential" "-41.31174117 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "eeenergy" "-5.78662718 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "ionion" "-25.55132719 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "localecp" "-12.25902950 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "nonlocalecp" "2.28538333 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "nonlocalecp" "2.28524238 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "flux" "-2.60446436 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_1_SCALARS "samples" "144.0000000 0.0") # VMC with drift - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "totenergy" "-21.76448475 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "totenergy" "-21.76460322 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "kinetic" "20.42746547 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "potential" "-42.19195022 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "potential" "-42.19206869 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "eeenergy" "-5.74793018 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "ionion" "-25.55132719 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "localecp" "-12.53946292 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "nonlocalecp" "1.64677007 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "nonlocalecp" "1.64665128 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "flux" "-6.56446708 0.00001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_2_SCALARS "samples" "144.00000000 0.0") # DMC - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "totenergy" "-21.96321405 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "totenergy" "-21.96271590 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "kinetic" "19.86642474 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "potential" "-41.82963879 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "potential" "-41.82914185 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "eeenergy" "-5.92973716 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "ionion" "-25.55132719 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "localecp" "-12.66715052 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "nonlocalecp" "2.31857608 0.00001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "localecp" "-12.66714596 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "nonlocalecp" "2.31906900 0.00001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r1-t16_3_SCALARS "flux" "-5.04914162 0.00001") endif() endif() @@ -1093,21 +1093,21 @@ if(NOT QMC_CUDA) # VMC without drift list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "totenergy" "-21.58019753 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "kinetic" "19.06962113 0.0005") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "potential" "-40.64981855 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "potential" "-40.64912620 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "eeenergy" "-4.95910877 0.00003") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "ionion" "-25.55133363 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "localecp" "-11.60386802 0.0002") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "nonlocalecp" "1.46449188 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "nonlocalecp" "1.46518242 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "flux" "9.88474603 0.001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "samples" "144.00000000 0.0") # VMC with drift list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "totenergy" "-21.41726768 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "kinetic" "21.53688965 0.0005") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "potential" "-42.95415737 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "potential" "-42.95347106 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "eeenergy" "-5.02230991 0.00003") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "ionion" "-25.55133363 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "localecp" "-13.10442235 0.0002") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "nonlocalecp" "0.72390852 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "nonlocalecp" "0.72460984 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "flux" "-12.59165665 0.001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "samples" "144.00000000 0.0") # DMC @@ -1123,21 +1123,21 @@ if(NOT QMC_CUDA) # VMC without drift list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "totenergy" "-21.58034154 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "kinetic" "19.06945306 0.0005") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "potential" "-40.64979462 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "potential" "-40.64908701 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "eeenergy" "-4.95910877 0.00003") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "ionion" "-25.55133363 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "localecp" "-11.60386802 0.0002") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "nonlocalecp" "1.46451581 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "nonlocalecp" "1.46522161 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "flux" "9.88054883 0.001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "samples" "144.00000000 0.0") # VMC with drift list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "totenergy" "-21.41383354 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "kinetic" "21.54062110 0.0005") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "potential" "-42.95445468 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "potential" "-42.95374255 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "eeenergy" "-5.02235546 0.00003") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "ionion" "-25.55133363 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "localecp" "-13.10432010 0.0002") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "nonlocalecp" "0.72355452 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "nonlocalecp" "0.72425784 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "flux" "-12.59721251 0.001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "samples" "144.00000000 0.0") # DMC @@ -1153,64 +1153,64 @@ if(NOT QMC_CUDA) else() if(QMC_COMPLEX) # VMC without drift - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "totenergy" "-21.65280108 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "totenergy" "-21.65227220 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "kinetic" "19.03441381 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "potential" "-40.68721489 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "potential" "-40.68668601 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "eeenergy" "-5.28791536 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "ionion" "-25.55132706 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "localecp" "-11.38769047 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "nonlocalecp" "1.53971801 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "nonlocalecp" "1.54024674 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "flux" "-10.19903930 0.00001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "samples" "144.00000000 0.0") # VMC with drift - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "totenergy" "-21.57285892 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "totenergy" "-21.57222946 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "kinetic" "21.98319329 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "potential" "-43.55605221 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "potential" "-43.55542275 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "eeenergy" "-4.55367707 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "ionion" "-25.55132706 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "localecp" "-14.68276787 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "nonlocalecp" "1.23171979 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "nonlocalecp" "1.23234910 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "flux" "-7.10804334 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "samples" "144 0.0") # DMC - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "totenergy" "-21.52166382 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "kinetic" "19.23592476 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "potential" "-40.75758858 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "totenergy" "-21.52125294 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "kinetic" "19.23591868 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "potential" "-40.75717161 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "eeenergy" "-5.38158923 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "ionion" "-25.55132719 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "localecp" "-11.78892407 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "nonlocalecp" "1.96425191 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "flux" "0.28132980 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "localecp" "-11.78892084 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "nonlocalecp" "1.96466408 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "flux" "0.28123857 0.000001") else() # VMC without drift - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "totenergy" "-21.65196333 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "totenergy" "-21.65143365 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "kinetic" "19.03525227 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "potential" "-40.68721560 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "potential" "-40.68668591 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "eeenergy" "-5.28791536 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "ionion" "-25.55132706 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "localecp" "-11.38769047 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "nonlocalecp" "1.53971730 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "nonlocalecp" "1.54024683 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "flux" "-10.20067791 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_1_SCALARS "samples" "144.00000000 0.0") # VMC with drift - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "totenergy" "-21.56976165 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "totenergy" "-21.56912218 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "kinetic" "21.98663172 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "potential" "-43.55639337 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "potential" "-43.55575391 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "eeenergy" "-4.55372868 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "ionion" "-25.55132706 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "localecp" "-14.68286398 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "nonlocalecp" "1.23152635 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "nonlocalecp" "1.23216566 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "flux" "-7.11570289 0.00001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_2_SCALARS "samples" "144.00000000 0.0") # DMC - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "totenergy" "-21.52110513 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "kinetic" "19.23678572 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "potential" "-40.75789085 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "totenergy" "-21.52069728 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "kinetic" "19.23677962 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "potential" "-40.75747690 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "eeenergy" "-5.38153225 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "ionion" "-25.55132719 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "localecp" "-11.78962964 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "nonlocalecp" "1.96459823 0.00001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "flux" "0.28095754 0.00001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "localecp" "-11.78962654 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "nonlocalecp" "1.96500747 0.00001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t2_3_SCALARS "flux" "0.28086537 0.00001") endif() endif() @@ -1251,124 +1251,124 @@ if(NOT QMC_CUDA) # VMC without drift list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "totenergy" "-21.71827114 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "kinetic" "20.19340480 0.0005") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "potential" "-41.91167602 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "potential" "-41.91131606 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "eeenergy" "-4.94686188 0.00003") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "ionion" "-25.55133363 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "localecp" "-13.34477165 0.0002") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "nonlocalecp" "1.93129114 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "nonlocalecp" "1.93165028 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "flux" "-10.14767210 0.001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "samples" "144.00000000 0.0") # VMC with drift list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "totenergy" "-21.98993631 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "kinetic" "21.53819515 0.0005") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "potential" "-43.52813136 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "potential" "-43.52735438 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "eeenergy" "-5.77073014 0.00003") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "ionion" "-25.55133363 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "localecp" "-13.96799663 0.0002") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "nonlocalecp" "1.76192905 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "nonlocalecp" "1.76270731 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "flux" "2.38005678 0.001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "samples" "144.00000000 0.0") # DMC list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "totenergy" "-21.98443887 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "kinetic" "21.24965809 0.0005") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "potential" "-43.23409691 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "potential" "-43.23329602 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "eeenergy" "-5.54241465 0.00003") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "ionion" "-25.55133363 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "localecp" "-14.52283021 0.0002") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "nonlocalecp" "2.38248141 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "nonlocalecp" "2.38327034 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "flux" "0.18637741 0.001") else() # VMC without drift list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "totenergy" "-21.71738267 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "kinetic" "20.19428493 0.0005") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "potential" "-41.91166755 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "potential" "-41.91131162 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "eeenergy" "-4.94686188 0.00003") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "ionion" "-25.55133363 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "localecp" "-13.34477165 0.0002") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "nonlocalecp" "1.93129961 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "nonlocalecp" "1.93165472 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "flux" "-10.14942551 0.001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "samples" "144.00000000 0.0") # VMC with drift list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "totenergy" "-21.99092404 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "kinetic" "21.53710746 0.0005") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "potential" "-43.52803147 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "potential" "-43.52725913 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "eeenergy" "-5.77057594 0.00003") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "ionion" "-25.55133363 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "localecp" "-13.96787348 0.0002") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "nonlocalecp" "1.76175159 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "nonlocalecp" "1.76250879 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "flux" "2.38866285 0.001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "samples" "144.00000000 0.0") # DMC list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "totenergy" "-21.98218308 0.0005") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "kinetic" "21.25165864 0.0005") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "potential" "-43.23384181 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "potential" "-43.23306179 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "eeenergy" "-5.54248445 0.00003") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "ionion" "-25.55133363 0.000002") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "localecp" "-14.52254631 0.0002") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "nonlocalecp" "2.38252241 0.0001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "nonlocalecp" "2.38328871 0.0001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "flux" "0.17778549 0.001") endif() else() if(QMC_COMPLEX) # VMC without drift - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "totenergy" "-21.68083037 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "totenergy" "-21.68065603 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "kinetic" "20.16256817 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "potential" "-41.84339855 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "potential" "-41.84322421 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "eeenergy" "-4.90964385 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "ionion" "-25.55132706 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "localecp" "-13.25550100 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "nonlocalecp" "1.87307337 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "nonlocalecp" "1.87324755 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "flux" "-8.99093561 0.00001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "samples" "144.00000000 0.0") # VMC with drift - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "totenergy" "-21.81825958 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "totenergy" "-21.81768311 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "kinetic" "19.42117537 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "potential" "-41.23943495 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "potential" "-41.23885848 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "eeenergy" "-5.43148508 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "ionion" "-25.55132706 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "localecp" "-11.91172090 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "nonlocalecp" "1.65509810 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "nonlocalecp" "1.65567442 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "flux" "1.80616014 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "samples" "144.00000000 0.0") # DMC - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "totenergy" "-21.89208131 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "kinetic" "18.94622832 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "potential" "-40.83830963 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "eeenergy" "-5.29808044 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "totenergy" "-21.89178478 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "kinetic" "18.94622059 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "potential" "-40.83800537 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "eeenergy" "-5.29808352 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "ionion" "-25.55132719 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "localecp" "-12.58588514 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "nonlocalecp" "2.59698314 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "flux" "-0.63233432 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "localecp" "-12.58587015 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "nonlocalecp" "2.59727523 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "flux" "-0.63238003 0.000001") else() # VMC without drift - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "totenergy" "-21.67973611 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "totenergy" "-21.67955990 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "kinetic" "20.16365667 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "potential" "-41.84339279 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "potential" "-41.84321657 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "eeenergy" "-4.90964385 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "ionion" "-25.55132706 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "localecp" "-13.25550100 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "nonlocalecp" "1.87307913 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "nonlocalecp" "1.87325519 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "flux" "-8.99299657 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_1_SCALARS "samples" "144.00000000 0.0") # VMC with drift - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "totenergy" "-21.81914511 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "totenergy" "-21.81858401 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "kinetic" "19.42053111 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "potential" "-41.23967622 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "potential" "-41.23911512 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "eeenergy" "-5.43133155 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "ionion" "-25.55132706 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "localecp" "-11.91199362 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "nonlocalecp" "1.65497602 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "nonlocalecp" "1.65553696 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "flux" "1.81290367 0.00001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_2_SCALARS "samples" "144.00000000 0.0") # DMC - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "totenergy" "-21.89336143 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "kinetic" "18.94521744 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "potential" "-40.83857887 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "eeenergy" "-5.29804220 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "totenergy" "-21.89306638 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "kinetic" "18.94520977 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "potential" "-40.83827614 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "eeenergy" "-5.29804535 0.000001") list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "ionion" "-25.55132719 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "localecp" "-12.58642065 0.000001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "nonlocalecp" "2.59721117 0.00001") - list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "flux" "-0.63113857 0.00001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "localecp" "-12.58640579 0.000001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "nonlocalecp" "2.59750192 0.00001") + list(APPEND DET_DIAMOND2_VMC_DMC_BATCH_MWALKERS-r2-t3_3_SCALARS "flux" "-0.63118216 0.00001") endif() endif() @@ -1438,39 +1438,39 @@ if(NOT QMC_CUDA) if(QMC_MIXED_PRECISION) if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "totenergy" "-20.94297495 0.00002128") + list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "totenergy" "-20.94280618 0.00002128") list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "kinetic" "17.47436757 0.00002563") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "potential" "-38.41734241 0.00000861") + list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "potential" "-38.41717159 0.00000861") list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "eeenergy" "-5.71276953 0.00000192") list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "ionion" "-25.55133347 0.0000014") list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "localecp" "-8.33530885 0.00000777") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "nonlocalecp" "1.18206944 0.00001229") + list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "nonlocalecp" "1.18224586 0.00001229") else() - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "totenergy" "-20.94265300 0.00001859") + list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "totenergy" "-20.94247999 0.00001859") list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "kinetic" "17.47460491 0.00002343") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "potential" "-38.41725786 0.00001142") + list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "potential" "-38.41708469 0.00001142") list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "eeenergy" "-5.71281208 0.00000163") list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "ionion" "-25.55133347 0.00000135") list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "localecp" "-8.33525669 0.00001074") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "nonlocalecp" "1.18214438 0.00001354") + list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "nonlocalecp" "1.18232314 0.00001354") endif() else() if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "totenergy" "-21.09531147 0.000001") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "kinetic" "15.78740344 0.000001") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "potential" "-36.88271491 0.000001") + list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "totenergy" "-21.09584624 0.000001") + list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "kinetic" "15.78742199 0.000001") + list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "potential" "-36.88326823 0.000001") list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "eeenergy" "-5.83551369 0.000001") list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "ionion" "-25.55132759 0.000001") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "localecp" "-6.20245106 0.000001") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "nonlocalecp" "0.70657743 0.000001") + list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "localecp" "-6.20246609 0.000001") + list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "nonlocalecp" "0.70603624 0.000001") else() - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "totenergy" "-21.09266860 0.000001") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "kinetic" "15.79002442 0.000001") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "potential" "-36.88269302 0.000001") + list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "totenergy" "-21.09320399 0.000001") + list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "kinetic" "15.79004300 0.000001") + list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "potential" "-36.88324699 0.000001") list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "eeenergy" "-5.83551803 0.000001") list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "ionion" "-25.55132759 0.000001") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "localecp" "-6.20241821 0.000001") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "nonlocalecp" "0.70657081 0.000001") + list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "localecp" "-6.20243325 0.000001") + list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "nonlocalecp" "0.70602897 0.000001") endif() endif() @@ -1488,22 +1488,22 @@ if(NOT QMC_CUDA) if(QMC_MIXED_PRECISION) - list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "totenergy" "-14.12642652 0.00001462") + list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "totenergy" "-14.12658181 0.00001462") list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "kinetic" "17.30728109 0.00001749") - list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "potential" "-31.43370761 0.00000912") + list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "potential" "-31.43386071 0.00000912") list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "eeenergy" "-5.82744511 0.00000144") list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "ionion" "-25.55133371 0.00000135") list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "localecp" "-2.73935358 0.00000562") - list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "nonlocalecp" "2.68442478 0.00000442") + list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "nonlocalecp" "2.68426957 0.00000442") list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "samples" "151 0.0") else() - list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "totenergy" "-14.12642406 0.000001") + list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "totenergy" "-14.12657824 0.000001") list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "kinetic" "17.30727697 0.000001") - list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "potential" "-31.43370103 0.000001") + list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "potential" "-31.43385521 0.000001") list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "eeenergy" "-5.82744518 0.000001") list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "ionion" "-25.55132719 0.000001") list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "localecp" "-2.73935077 0.000001") - list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "nonlocalecp" "2.68442212 0.000001") + list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "nonlocalecp" "2.68426763 0.000001") list(APPEND DET_DIAMOND2_DMC_PW_SCALARS "samples" "151.00000000 0.0") endif() @@ -1525,45 +1525,45 @@ else() # VMC runs if(QMC_MIXED_PRECISION) if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_SCALARS "totenergy" "-21.89020466 0.00003") + list(APPEND DET_DIAMOND2_SCALARS "totenergy" "-21.89076069 0.00003") list(APPEND DET_DIAMOND2_SCALARS "kinetic" "19.34475369 0.00001") - list(APPEND DET_DIAMOND2_SCALARS "potential" "-41.23495832 0.000003") + list(APPEND DET_DIAMOND2_SCALARS "potential" "-41.23550388 0.000003") list(APPEND DET_DIAMOND2_SCALARS "eeenergy" "-5.807169758 0.000003") list(APPEND DET_DIAMOND2_SCALARS "ionion" "-25.55132695 0.000003") list(APPEND DET_DIAMOND2_SCALARS "localecp" "-12.80697366 0.000005") - list(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.930512045 0.000003") + list(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.92996774 0.000003") list(APPEND DET_DIAMOND2_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_DIAMOND2_SCALARS "flux" "-10.84154438 0.00003") else() - list(APPEND DET_DIAMOND2_SCALARS "totenergy" "-21.88556609 0.00005") + list(APPEND DET_DIAMOND2_SCALARS "totenergy" "-21.88611879 0.00005") list(APPEND DET_DIAMOND2_SCALARS "kinetic" "19.34914975 0.000005") - list(APPEND DET_DIAMOND2_SCALARS "potential" "-41.23473245 0.00001") + list(APPEND DET_DIAMOND2_SCALARS "potential" "-41.23526213 0.00001") list(APPEND DET_DIAMOND2_SCALARS "eeenergy" "-5.807173593 0.00001") list(APPEND DET_DIAMOND2_SCALARS "ionion" "-25.55132695 0.000003") list(APPEND DET_DIAMOND2_SCALARS "localecp" "-12.80669499 0.000007") - list(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.93046308 0.000003") + list(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.92992820 0.000003") list(APPEND DET_DIAMOND2_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_DIAMOND2_SCALARS "flux" "-10.85016132 0.00003") endif() else() if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_SCALARS "totenergy" "-21.89021689 0.00003") + list(APPEND DET_DIAMOND2_SCALARS "totenergy" "-21.89076388 0.00003") list(APPEND DET_DIAMOND2_SCALARS "kinetic" "19.34474147 0.00001") - list(APPEND DET_DIAMOND2_SCALARS "potential" "-41.23495836 0.000003") + list(APPEND DET_DIAMOND2_SCALARS "potential" "-41.23550536 0.000003") list(APPEND DET_DIAMOND2_SCALARS "eeenergy" "-5.80717002 0.000003") list(APPEND DET_DIAMOND2_SCALARS "ionion" "-25.55132694 0.000003") list(APPEND DET_DIAMOND2_SCALARS "localecp" "-12.80697507 0.000005") - list(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.93051366 0.000003") + list(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.92996261 0.000003") list(APPEND DET_DIAMOND2_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_DIAMOND2_SCALARS "flux" "-10.84152599 0.00003") else() - list(APPEND DET_DIAMOND2_SCALARS "totenergy" "-21.88560221 0.00005") + list(APPEND DET_DIAMOND2_SCALARS "totenergy" "-21.88613040 0.00005") list(APPEND DET_DIAMOND2_SCALARS "kinetic" "19.34913447 0.000005") - list(APPEND DET_DIAMOND2_SCALARS "potential" "-41.23473668 0.00001") + list(APPEND DET_DIAMOND2_SCALARS "potential" "-41.23526487 0.00001") list(APPEND DET_DIAMOND2_SCALARS "eeenergy" "-5.80717246 0.000001") list(APPEND DET_DIAMOND2_SCALARS "ionion" "-25.55132694 0.000003") list(APPEND DET_DIAMOND2_SCALARS "localecp" "-12.80670171 0.000007") - list(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.93046442 0.000003") + list(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.92993060 0.000003") list(APPEND DET_DIAMOND2_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_DIAMOND2_SCALARS "flux" "-10.85014255 0.00003") endif() @@ -1583,45 +1583,45 @@ else() if(QMC_MIXED_PRECISION) if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-22.19196667 0.00002") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-22.18799788 0.00002") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "18.95319569 0.00002") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-41.14516236 0.00003") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-41.14119357 0.00003") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-3.88188177 0.000005") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55132693 0.000001") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-11.23308424 0.00005") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "-0.47886942 0.00001") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "-0.47490064 0.00001") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "126.46941612 0.003") else() - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-22.19531111 0.00004") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-22.19133675 0.00004") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "18.94980840 0.00002") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-41.14511951 0.00003") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-41.14114515 0.00003") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-3.88190522 0.000003") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55132693 0.000001") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-11.23303633 0.00005") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "-0.47885103 0.00003") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "-0.47487657 0.00003") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "126.44713222 0.005") endif() else() if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-22.19199051 0.000005") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-22.18802202 0.000005") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "18.95317230 0.00002") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-41.14516281 0.00003") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-41.14119432 0.00003") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-3.88187969 0.000001") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55132693 0.000001") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-11.23309278 0.00005") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "-0.47886341 0.000001") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "-0.47489496 0.000001") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "126.46866392 0.00004") else() - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-22.19531619 0.00001") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-22.19134196 0.00001") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "18.94979179 0.00002") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-41.14510798 0.00003") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-41.14113375 0.00003") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-3.88190131 0.000001") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55132693 0.000001") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-11.23304320 0.00005") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "-0.47883653 0.000001") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "-0.47486231 0.000001") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "samples" "9 0.0") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "126.44663268 0.00004") endif() @@ -1642,45 +1642,45 @@ else() # VMC DELAYED-UPDATE if(QMC_MIXED_PRECISION) if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-21.7427256 0.00002") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-21.74282586 0.00002") list(APPEND DET_DIAMOND2_DELAY_SCALARS "kinetic" "17.06504779 0.00002395") - list(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-38.80777339 0.00003") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-38.80788498 0.00003") list(APPEND DET_DIAMOND2_DELAY_SCALARS "eeenergy" "-7.303211623 0.000012") list(APPEND DET_DIAMOND2_DELAY_SCALARS "ionion" "-25.55132695 0.000001") list(APPEND DET_DIAMOND2_DELAY_SCALARS "localecp" "-6.872058488 0.0000239") - list(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "0.918823673 0.00001") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "0.91870619 0.00001") list(APPEND DET_DIAMOND2_DELAY_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_DIAMOND2_DELAY_SCALARS "flux" "-10.69690014 0.00009929") else() - list(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-21.74329658 0.000016") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-21.74340099 0.000016") list(APPEND DET_DIAMOND2_DELAY_SCALARS "kinetic" "17.06563918 0.00003") - list(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-38.80893576 0.00003") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-38.80905209 0.00003") list(APPEND DET_DIAMOND2_DELAY_SCALARS "eeenergy" "-7.302218153 0.0000127") list(APPEND DET_DIAMOND2_DELAY_SCALARS "ionion" "-25.55132695 0.000001") list(APPEND DET_DIAMOND2_DELAY_SCALARS "localecp" "-6.874538168 0.000038") - list(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "0.919147508 0.00000571") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "0.91904051 0.00000571") list(APPEND DET_DIAMOND2_DELAY_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_DIAMOND2_DELAY_SCALARS "flux" "-10.69114954 0.0000894") endif() else() if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-21.74275370 0.000003") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-21.74286857 0.000003") list(APPEND DET_DIAMOND2_DELAY_SCALARS "kinetic" "17.06504267 0.000001") - list(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-38.80779637 0.000003") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-38.80791124 0.000003") list(APPEND DET_DIAMOND2_DELAY_SCALARS "eeenergy" "-7.30320156 0.000001") list(APPEND DET_DIAMOND2_DELAY_SCALARS "ionion" "-25.55132694 0.000001") list(APPEND DET_DIAMOND2_DELAY_SCALARS "localecp" "-6.87209644 0.000001") - list(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "0.91882857 0.000001") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "0.91871400 0.000001") list(APPEND DET_DIAMOND2_DELAY_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_DIAMOND2_DELAY_SCALARS "flux" "-10.69683005 0.000001") else() - list(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-21.74333602 0.000003") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-21.74344087 0.000003") list(APPEND DET_DIAMOND2_DELAY_SCALARS "kinetic" "17.06562079 0.000001") - list(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-38.80895681 0.000003") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-38.80906166 0.000003") list(APPEND DET_DIAMOND2_DELAY_SCALARS "eeenergy" "-7.30220276 0.000001") list(APPEND DET_DIAMOND2_DELAY_SCALARS "ionion" "-25.55132694 0.000001") list(APPEND DET_DIAMOND2_DELAY_SCALARS "localecp" "-6.87457977 0.000001") - list(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "0.91915265 0.000001") + list(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "0.91904429 0.000001") list(APPEND DET_DIAMOND2_DELAY_SCALARS "samples" "9.00000000 0.0") list(APPEND DET_DIAMOND2_DELAY_SCALARS "flux" "-10.69100800 0.000001") endif() @@ -1701,42 +1701,42 @@ else() # DMC RUN if(QMC_MIXED_PRECISION) if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-19.40279161 0.00001") + list(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-19.40406328 0.00001") list(APPEND DET_DIAMOND2_DMC_SCALARS "kinetic" "18.56465394 0.00001") - list(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-37.96744555 0.000003") + list(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-37.96871869 0.000003") list(APPEND DET_DIAMOND2_DMC_SCALARS "eeenergy" "-5.716501203 0.000001") list(APPEND DET_DIAMOND2_DMC_SCALARS "ionion" "-25.55132695 0.000001") list(APPEND DET_DIAMOND2_DMC_SCALARS "localecp" "-7.865690665 0.00001") - list(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "1.166073268 0.000001") + list(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "1.16480701 0.000001") list(APPEND DET_DIAMOND2_DMC_SCALARS "samples" "9.00000000 0.0") else() - list(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-19.40331207 0.00001") + list(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-19.40457971 0.00001") list(APPEND DET_DIAMOND2_DMC_SCALARS "kinetic" "18.56412828 0.00001") - list(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-37.96744035 0.000003") + list(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-37.96871564 0.000003") list(APPEND DET_DIAMOND2_DMC_SCALARS "eeenergy" "-5.71649912 0.000001") list(APPEND DET_DIAMOND2_DMC_SCALARS "ionion" "-25.55132695 0.000001") list(APPEND DET_DIAMOND2_DMC_SCALARS "localecp" "-7.865695195 0.00001") - list(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "1.16608091 0.000001") + list(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "1.16480943 0.000001") list(APPEND DET_DIAMOND2_DMC_SCALARS "samples" "9.00000000 0.0") endif() else() if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-19.40280208 0.000003") + list(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-19.40407081 0.000003") list(APPEND DET_DIAMOND2_DMC_SCALARS "kinetic" "18.56465081 0.000001") - list(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-37.96745289 0.000003") + list(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-37.96872162 0.000003") list(APPEND DET_DIAMOND2_DMC_SCALARS "eeenergy" "-5.71650065 0.000001") list(APPEND DET_DIAMOND2_DMC_SCALARS "ionion" "-25.55132694 0.000001") list(APPEND DET_DIAMOND2_DMC_SCALARS "localecp" "-7.86569882 0.000003") - list(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "1.16607351 0.000001") + list(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "1.16480679 0.000001") list(APPEND DET_DIAMOND2_DMC_SCALARS "samples" "9.00000000 0.0") else() - list(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-19.40332849 0.000003") + list(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-19.40460484 0.000003") list(APPEND DET_DIAMOND2_DMC_SCALARS "kinetic" "18.56411412 0.000001") - list(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-37.96744262 0.000003") + list(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-37.96871896 0.000003") list(APPEND DET_DIAMOND2_DMC_SCALARS "eeenergy" "-5.71649975 0.000001") list(APPEND DET_DIAMOND2_DMC_SCALARS "ionion" "-25.55132694 0.000001") list(APPEND DET_DIAMOND2_DMC_SCALARS "localecp" "-7.86569564 0.000003") - list(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "1.16607971 0.000001") + list(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "1.16480782 0.000001") list(APPEND DET_DIAMOND2_DMC_SCALARS "samples" "9.00000000 0.0") endif() endif() @@ -1755,42 +1755,42 @@ else() if(QMC_MIXED_PRECISION) if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-21.85134461 0.00001") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-21.85399954 0.00001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "24.58786766 0.00001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-46.43921227 0.00001") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-46.44186720 0.00001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-0.12546506 0.000001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55132693 0.000001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.80234482 0.000003") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "-3.96007546 0.000003") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "-3.96273064 0.000003") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "samples" "9.00000000 0.0") else() - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-21.84546227 0.00003") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-21.84813302 0.00003") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "24.59365883 0.000011") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-46.43912111 0.00002") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-46.44179186 0.00002") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-0.12546240 0.00000221") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55132693 0.000001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.80229811 0.00003") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "-3.96003366 0.000005") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "-3.96270432 0.000005") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "samples" "9.00000000 0.0") endif() else() if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-21.85136131 0.00001") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-21.85401627 0.00001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "24.58784791 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-46.43920921 0.00001") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-46.44186417 0.00001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-0.12546245 0.000001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55132693 0.000001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.80234024 0.00001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "-3.96007958 0.000001") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "-3.96273430 0.000001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "samples" "9.00000000 0.0") else() - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-21.84547426 0.00001") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-21.84814524 0.00001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "24.59364737 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-46.43912163 0.00001") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-46.44179262 0.00001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-0.12546178 0.000001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55132693 0.000001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.80229488 0.00001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "-3.96003805 0.000001") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "-3.96270918 0.000001") list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "samples" "9.00000000 0.0") endif() endif() From d5d66bcff163e71d7839e609bbc945bffb5f3899 Mon Sep 17 00:00:00 2001 From: Paul Kent Date: Fri, 6 Jan 2023 09:25:14 -0500 Subject: [PATCH 3/3] Increase tols --- tests/solids/NiO_a4_e48_pp/CMakeLists.txt | 4 ++-- tests/solids/diamondC_1x1x1_pp/CMakeLists.txt | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/tests/solids/NiO_a4_e48_pp/CMakeLists.txt b/tests/solids/NiO_a4_e48_pp/CMakeLists.txt index 8c77e1fc15..2555d69f59 100644 --- a/tests/solids/NiO_a4_e48_pp/CMakeLists.txt +++ b/tests/solids/NiO_a4_e48_pp/CMakeLists.txt @@ -337,7 +337,7 @@ else() endif() else() if (QMC_COMPLEX) - list(APPEND DET_NIO_A4_E48_SCALARS "totenergy" "-370.55897356 0.001") + list(APPEND DET_NIO_A4_E48_SCALARS "totenergy" "-370.55897356 0.002") list(APPEND DET_NIO_A4_E48_SCALARS "kinetic" "289.74197931 0.02") list(APPEND DET_NIO_A4_E48_SCALARS "potential" "-660.30274039 0.02") list(APPEND DET_NIO_A4_E48_SCALARS "eeenergy" "80.56038781 0.003") @@ -346,7 +346,7 @@ else() list(APPEND DET_NIO_A4_E48_SCALARS "nonlocalecp" "-109.29992959 0.02") list(APPEND DET_NIO_A4_E48_SCALARS "samples" "9 0.0") else() - list(APPEND DET_NIO_A4_E48_SCALARS "totenergy" "-370.56001680 0.001") + list(APPEND DET_NIO_A4_E48_SCALARS "totenergy" "-370.56001680 0.002") list(APPEND DET_NIO_A4_E48_SCALARS "kinetic" "289.73576973 0.02") list(APPEND DET_NIO_A4_E48_SCALARS "potential" "-660.30813251 0.02") list(APPEND DET_NIO_A4_E48_SCALARS "eeenergy" "80.56139080 0.003") diff --git a/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt b/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt index 2b6ad0e42c..0b6c27e27b 100644 --- a/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt +++ b/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt @@ -1957,7 +1957,7 @@ else() list(APPEND DET_DIAMOND_EXCITED_SCALARS "eeenergy" "-3.34229714 0.000001") list(APPEND DET_DIAMOND_EXCITED_SCALARS "ionion" "-12.77566736 0.000001") list(APPEND DET_DIAMOND_EXCITED_SCALARS "localecp" "-3.05848951 0.000004") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "0.53385071 0.00000166") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "0.53385071 0.000004") list(APPEND DET_DIAMOND_EXCITED_SCALARS "mpc" "-3.08131288 0.0000011") list(APPEND DET_DIAMOND_EXCITED_SCALARS "samples" "9 0.0") list(APPEND DET_DIAMOND_EXCITED_SCALARS "flux" "6.94056030 0.00002337")