From 9af7d63d1af8a9634ab6a1968954a2fcb090edb0 Mon Sep 17 00:00:00 2001 From: Ye Luo Date: Sat, 6 Aug 2022 15:41:15 -0500 Subject: [PATCH 1/5] Print more info when occupying bands. --- src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp b/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp index 35383f5da6..9e28e8755e 100644 --- a/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp +++ b/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp @@ -498,6 +498,7 @@ void EinsplineSetBuilder::OccupyBands_ESHDF(int spin, int sortBands, int numOrbs } if (occ_format == "energy") { + app_log() << " Occupying bands based on energy in mode " << (Occ.size() > 0? "\"excited\"" : "\"ground\"") << std::endl; // To get the occupations right. std::vector Removed(0, 0); std::vector Added(0, 0); From 6cd368f0a1850542cdb747b5c3980a16ab9d0b7b Mon Sep 17 00:00:00 2001 From: Ye Luo Date: Sat, 6 Aug 2022 15:55:09 -0500 Subject: [PATCH 2/5] Fix excited states in splines when spin-up/down sets are built from the same spin specie and occupation is specified on the first sposet. --- src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp b/src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp index 4cc9d95631..b796577a29 100644 --- a/src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp +++ b/src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp @@ -176,8 +176,8 @@ std::unique_ptr EinsplineSetBuilder::createSPOSetFromXML(xmlNodePtr cur) /////////////////////////////////////////////// // Read occupation information from XML file // /////////////////////////////////////////////// - std::vector Occ_Old(0, 0); - Occ.resize(0, 0); + const std::vector last_occ(Occ); + Occ.resize(0, 0); // correspond to ground bool NewOcc(false); { @@ -210,10 +210,9 @@ std::unique_ptr EinsplineSetBuilder::createSPOSetFromXML(xmlNodePtr cur) } cur = cur->next; } - if (Occ != Occ_Old) + if (Occ != last_occ) { NewOcc = true; - Occ_Old = Occ; } else NewOcc = false; From 684fa7b7be0e07e79c77841c570b8fcfd20986cb Mon Sep 17 00:00:00 2001 From: Ye Luo Date: Sat, 6 Aug 2022 17:32:44 -0500 Subject: [PATCH 3/5] Change EinsplineSpinorSetBuilder accordingly. --- src/QMCWaveFunctions/EinsplineSpinorSetBuilder.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/QMCWaveFunctions/EinsplineSpinorSetBuilder.cpp b/src/QMCWaveFunctions/EinsplineSpinorSetBuilder.cpp index 51d371937e..efb815bb3f 100644 --- a/src/QMCWaveFunctions/EinsplineSpinorSetBuilder.cpp +++ b/src/QMCWaveFunctions/EinsplineSpinorSetBuilder.cpp @@ -83,8 +83,8 @@ std::unique_ptr EinsplineSpinorSetBuilder::createSPOSetFromXML(xmlNodePt /////////////////////////////////////////////// // Read occupation information from XML file // /////////////////////////////////////////////// - std::vector Occ_Old(0, 0); - Occ.resize(0, 0); + const std::vector last_occ(Occ); + Occ.resize(0, 0); // correspond to ground bool NewOcc(false); { @@ -117,10 +117,10 @@ std::unique_ptr EinsplineSpinorSetBuilder::createSPOSetFromXML(xmlNodePt } cur = cur->next; } - if (Occ != Occ_Old) + + if (Occ != last_occ) { NewOcc = true; - Occ_Old = Occ; } else NewOcc = false; From 7a14b1847f124c60aa53fff07c7304af323453b2 Mon Sep 17 00:00:00 2001 From: Hyeondeok-Shin Date: Mon, 8 Aug 2022 18:45:02 -0500 Subject: [PATCH 4/5] Update reference for deterministic tests --- tests/solids/diamondC_1x1x1_pp/CMakeLists.txt | 136 ++++---- tests/solids/diamondC_2x1x1_pp/CMakeLists.txt | 298 +++++++++--------- 2 files changed, 217 insertions(+), 217 deletions(-) diff --git a/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt b/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt index b28acaa9c8..0de2ce985f 100644 --- a/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt +++ b/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt @@ -1151,27 +1151,27 @@ if(NOT QMC_CUDA) ) if(QMC_MIXED_PRECISION) - list(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-9.41184528 0.00001992") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "kinetic" "12.45900142 0.00001980") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "potential" "-21.87084670 0.00001931") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "eeenergy" "-2.52408721 0.00001190") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "ionion" "-12.77567000 0.000001") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "localecp" "-6.28770825 0.00001516") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "-0.28338106 0.00000595") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "mpc" "-2.25993608 0.00001149") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-10.14873515 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 "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 0.00001516") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "-0.14905431 0.00000595") + 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" "-14.97659183 0.00004665") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "flux" "-3.81746292 0.00004665") else() - list(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-9.41183124 0.000001") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "kinetic" "12.45901380 0.000001") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "potential" "-21.87084504 0.000001") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "eeenergy" "-2.52408475 0.000001") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "ionion" "-12.77567000 0.000001") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "localecp" "-6.28771209 0.000001") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "-0.28338076 0.000001") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "mpc" "-2.25993371 0.000001") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-10.14872875 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 "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 "mpc" "-3.24606659 0.000001") list(APPEND DET_DIAMOND_EXCITED_SCALARS "samples" "9 0.0") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "flux" "-14.97660158 0.000001") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "flux" "-3.81745231 0.000001") endif() qmc_run_and_check( @@ -1295,24 +1295,24 @@ if(NOT QMC_CUDA) ) if(QMC_MIXED_PRECISION) - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-9.53268532 0.00001562") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "kinetic" "10.18368670 0.00001143") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "potential" "-19.71637202 0.00000463") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "eeenergy" "-2.38849840 0.00000125") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "ionion" "-12.77567000 0.000001") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "localecp" "-4.96629415 0.0000047") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "0.41409069 0.000001 ") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "mpc" "-2.00359004 0.000001") + list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-9.83788669 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 "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 "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" "-9.53268995 0.000001") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "kinetic" "10.18368235 0.000001") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "potential" "-19.71637230 0.000001") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "eeenergy" "-2.38849743 0.000001") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "ionion" "-12.77567000 0.000001") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "localecp" "-4.96629755 0.000001") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "0.41409012 0.000001") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "mpc" "-2.00358802 0.000001") + list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-9.83788331 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 "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 "mpc" "-2.421165687 0.000001") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "samples" "9 0.0") endif() @@ -1831,27 +1831,27 @@ else() ) if(QMC_MIXED_PRECISION) - list(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-9.95745569 0.00002") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "kinetic" "10.21668907 0.00001385") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "potential" "-20.17414476 0.000003") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "eeenergy" "-4.02104702 0.000001") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "ionion" "-12.77567000 0.000001") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "localecp" "-3.57226857 0.00000228") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "0.19483814 0.00000166") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "mpc" "-3.62855170 0.0000011") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-10.81024057 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 "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 0.00000228") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "0.53871159 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" "-3.42024391 0.00002337") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "flux" "6.94056030 0.00002337") else() - list(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-9.95744357 0.00001") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "kinetic" "10.21669957 0.000001") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "potential" "-20.17414314 0.000005") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "eeenergy" "-4.02104723 0.000001") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "ionion" "-12.77567000 0.000001") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "localecp" "-3.57227218 0.000005") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "0.19484358 0.000001") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "mpc" "-3.62855318 0.000001") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-10.81025508 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 "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 "mpc" "-3.08131298 0.000001") list(APPEND DET_DIAMOND_EXCITED_SCALARS "samples" "9 0.0") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "flux" "-3.42019506 0.000004") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "flux" "6.94056450 0.000004") endif() qmc_run_and_check( @@ -1937,24 +1937,24 @@ else() ) if(QMC_MIXED_PRECISION) - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-9.21905229 0.00002") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "kinetic" "15.42550061 0.000007") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "potential" "-24.64455290 0.00002") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "eeenergy" "-3.60278140 0.000001") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "ionion" "-12.77567000 0.000001") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "localecp" "-5.26184234 0.00002") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "-3.00426184 0.00001") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "mpc" "-3.24225487 0.000001") + list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-9.22093805 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 "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 "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" "-9.21905527 0.00001") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "kinetic" "15.42549492 0.000001") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "potential" "-24.64455020 0.00001") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "eeenergy" "-3.60278146 0.000001") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "ionion" "-12.77567000 0.000001") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "localecp" "-5.26184183 0.00001") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "-3.00425958 0.000001") - list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "mpc" "-3.24225511 0.000001") + list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-9.22093528 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 "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 "mpc" "-3.26087164 0.000001") list(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "samples" "9 0.0") endif() diff --git a/tests/solids/diamondC_2x1x1_pp/CMakeLists.txt b/tests/solids/diamondC_2x1x1_pp/CMakeLists.txt index b6f9743f4d..5f2d986023 100644 --- a/tests/solids/diamondC_2x1x1_pp/CMakeLists.txt +++ b/tests/solids/diamondC_2x1x1_pp/CMakeLists.txt @@ -398,47 +398,47 @@ if(NOT QMC_CUDA) if(QMC_MIXED_PRECISION) if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-21.82533046 0.00003607") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "22.21682064 0.00005723") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-44.04215109 0.00004795") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-6.22921220 0.00001674") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55133296 0.0000014") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-13.30257077 0.00005318") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "1.04096483 0.00000726") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-20.89906878 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 "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 "samples" "9.00000000 0.0") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-19.91569882 0.00047829") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-4.27897453 0.00047829") else() - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-21.82258864 0.00002587") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "22.21966036 0.00006011") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-44.04224900 0.00004784") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-6.22922160 0.00001946") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55133291 0.00000135") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-13.30271625 0.00004867") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "1.04102175 0.00000802") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-20.90124041 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 "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 "samples" "9.00000000 0.0") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-19.92297713 0.0005331") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-4.27510325 0.0005331") endif() else() if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-21.82533699 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "22.21682105 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-44.04215804 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-6.22920728 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55132710 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-13.30258890 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "1.04096524 0.000001") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-20.89907078 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 "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 "samples" "9.00000000 0.0") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-19.91551775 0.000001") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-4.27897265 0.000001") else() - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-21.82258916 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "22.21966742 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-44.04225658 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-6.22921778 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55132710 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-13.30273399 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "1.04102228 0.000001") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-20.90122714 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 "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 "samples" "9.00000000 0.0") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-19.92285549 0.000001") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-4.27513066 0.000001") 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" "-19.57990811 0.00002128") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "24.19436676 0.00002563") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-43.77427487 0.00000861") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-5.85898725 0.00000192") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55133296 0.0000014") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.64208323 0.00000777") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "4.27812857 0.00001229") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-20.05406268 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 "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 "samples" "9.00000000 0.0") else() - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-19.58550132 0.00001859") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "24.18875877 0.00002343") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-43.77426009 0.00001142") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-5.85898179 0.00000163") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55133291 0.00000135") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.64210613 0.00001074") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "4.27816074 0.00001354") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-20.06586308 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 "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 "samples" "9.00000000 0.0") endif() else() if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-19.57992731 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "24.19434492 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-43.77427223 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-5.85898752 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55132710 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.64208258 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "4.27812496 0.000001") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-20.05408038 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 "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 "samples" "9.00000000 0.0") else() - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-19.58550609 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "24.18875130 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-43.77425738 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-5.85898144 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55132710 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.64210491 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "4.27815606 0.000001") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-20.06589085 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 "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 "samples" "9.00000000 0.0") 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" "-20.82333418 0.00002128") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "kinetic" "16.28201421 0.00002563") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "potential" "-37.10534849 0.00000861") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "eeenergy" "-6.62968020 0.00000192") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "ionion" "-25.55133345 0.0000014") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "localecp" "-5.47510064 0.00000777") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "nonlocalecp" "0.55076580 0.00001229") + list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "totenergy" "-20.94297495 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 "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") else() - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "totenergy" "-20.82178481 0.00001859") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "kinetic" "16.28358306 0.00002343") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "potential" "-37.10536785 0.00001142") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "eeenergy" "-6.62966523 0.00000163") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "ionion" "-25.55133345 0.00000135") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "localecp" "-5.47512422 0.00001074") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "nonlocalecp" "0.55075504 0.00001354") + list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "totenergy" "-20.94265300 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 "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") endif() else() if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "totenergy" "-20.82333435 0.000001") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "kinetic" "16.28200884 0.000001") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "potential" "-37.10534319 0.000001") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "eeenergy" "-6.62968027 0.000001") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "ionion" "-25.55132719 0.000001") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "localecp" "-5.47510116 0.000001") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "nonlocalecp" "0.55076543 0.000001") + 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 "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") else() - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "totenergy" "-20.82177682 0.000001") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "kinetic" "16.28358399 0.000001") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "potential" "-37.10536081 0.000001") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "eeenergy" "-6.62966513 0.000001") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "ionion" "-25.55132719 0.000001") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "localecp" "-5.47512288 0.000001") - list(APPEND DET_DIAMOND2_DMC_BATCH_EXCITED_SCALARS "nonlocalecp" "0.55075440 0.000001") + 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 "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") endif() endif() @@ -1583,47 +1583,47 @@ else() if(QMC_MIXED_PRECISION) if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-19.35642193 0.00002") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "18.11199241 0.00002") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-37.46841434 0.00003") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-5.239454858 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55132695 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-7.801557933 0.00005") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "1.123925405 0.00001") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-22.19196667 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 "eeenergy" "-3.88188177 0.000001") + 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 "samples" "9.00000000 0.0") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-7.266823563 0.00004") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "126.46941612 0.00004") else() - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-19.33598072 0.00001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "18.13250214 0.00002") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-37.46848286 0.00003") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-5.2395315 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55132695 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-7.80151826 0.00005") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "1.123893845 0.00001") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-22.19531111 0.00001") + 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 "eeenergy" "-3.88190522 0.000001") + 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 0.00001") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "samples" "9.00000000 0.0") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-7.307580128 0.00004") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "126.44713222 0.00004") endif() else() if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-19.35640958 0.000005") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "18.11200421 0.00002") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-37.46841379 0.00003") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-5.23945567 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55132694 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-7.80156231 0.00005") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "1.12393113 0.000001") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-22.19199051 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 "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 "samples" "9.00000000 0.0") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-7.26683500 0.00004") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "126.46866392 0.00004") else() - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-19.33596948 0.00001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "18.13251898 0.00002") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-37.46848846 0.00003") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-5.23953030 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55132694 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-7.80152053 0.00005") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "1.12388931 0.000001") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "samples" "9.00000000 0.0") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-7.30760928 0.00004") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-22.19531619 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 "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 "samples" "9 0.0") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "126.44663268 0.00004") endif() endif() @@ -1755,42 +1755,42 @@ else() if(QMC_MIXED_PRECISION) if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-20.66429554 0.00001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "22.80989146 0.000008") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-43.474187 0.00001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-0.24794429 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55132695 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.58651551 0.000003") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "-1.08840026 0.000003") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-21.85134461 0.00001") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "24.58786766 0.000008") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-46.43921227 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 "samples" "9.00000000 0.0") else() - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-20.65383644 0.00003") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "22.82030478 0.000011") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-43.47414122 0.00002") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-0.247937575 0.00000221") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55132695 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.58648575 0.00003") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "-1.088390948 0.000005") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-21.84546227 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 "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 "samples" "9.00000000 0.0") endif() else() if(QMC_COMPLEX) - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-20.66429132 0.00001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "22.80991044 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-43.47420176 0.00001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-0.24794375 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55132694 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.58651611 0.00001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "-1.08841496 0.000001") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-21.85136131 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 "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 "samples" "9.00000000 0.0") else() - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-20.65380482 0.00001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "22.82032553 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-43.47413035 0.00001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-0.24793700 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55132694 0.000001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.58647423 0.00001") - list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "-1.08839219 0.000001") + list(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-21.84547426 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 "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 "samples" "9.00000000 0.0") endif() endif() From 401566964a43188d497ec6697891df0809cb0185 Mon Sep 17 00:00:00 2001 From: Hyeondeok-Shin Date: Tue, 9 Aug 2022 11:11:11 -0500 Subject: [PATCH 5/5] Update tolerance for the deterministic tests --- tests/solids/diamondC_1x1x1_pp/CMakeLists.txt | 2 +- tests/solids/diamondC_2x1x1_pp/CMakeLists.txt | 6 +++--- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt b/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt index 0de2ce985f..d8d20dec2a 100644 --- a/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt +++ b/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt @@ -1157,7 +1157,7 @@ if(NOT QMC_CUDA) 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 0.00001516") - list(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "-0.14905431 0.00000595") + list(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "-0.14905431 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 0.00004665") diff --git a/tests/solids/diamondC_2x1x1_pp/CMakeLists.txt b/tests/solids/diamondC_2x1x1_pp/CMakeLists.txt index 5f2d986023..90539d3708 100644 --- a/tests/solids/diamondC_2x1x1_pp/CMakeLists.txt +++ b/tests/solids/diamondC_2x1x1_pp/CMakeLists.txt @@ -1586,12 +1586,12 @@ else() list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-22.19196667 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 "eeenergy" "-3.88188177 0.000001") + 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 "samples" "9.00000000 0.0") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "126.46941612 0.00004") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "126.46941612 0.003") else() list(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-22.19531111 0.00001") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "18.94980840 0.00002") @@ -1601,7 +1601,7 @@ else() list(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-11.23303633 0.00005") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "-0.47885103 0.00001") list(APPEND DET_DIAMOND2_EXCITED_SCALARS "samples" "9.00000000 0.0") - list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "126.44713222 0.00004") + list(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "126.44713222 0.0001") endif() else() if(QMC_COMPLEX)