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Updated reference values and integration grid fix #4383

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merged 4 commits into from
Jan 6, 2023
Merged

Updated reference values and integration grid fix #4383

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8bbf915
Fix cth
prckent Jan 3, 2023
7fa7d75
Update reference values
prckent Jan 5, 2023
d5d66bc
Increase tols
prckent Jan 6, 2023
c99c5ec
Merge branch 'develop' into fixnl
markdewing Jan 6, 2023
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4 changes: 2 additions & 2 deletions src/QMCHamiltonians/NonLocalECPComponent.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -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,
Expand All @@ -879,7 +879,7 @@ void NonLocalECPComponent::randomize_grid(RandomGenerator& myRNG)
template<typename T>
void NonLocalECPComponent::randomize_grid(std::vector<T>& 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,
Expand Down
6 changes: 3 additions & 3 deletions tests/molecules/C2_pp/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down
12 changes: 6 additions & 6 deletions tests/molecules/FeCO6_b3lyp_gms/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -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()

Expand Down Expand Up @@ -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()

Expand Down
12 changes: 6 additions & 6 deletions tests/molecules/FeCO6_b3lyp_pyscf/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -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()

Expand Down Expand Up @@ -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()

Expand Down
20 changes: 10 additions & 10 deletions tests/molecules/LiH_pp/CMakeLists.txt
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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()
Expand All @@ -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()
Expand Down
66 changes: 33 additions & 33 deletions tests/solids/NiO_a4_e48_pp/CMakeLists.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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")
Expand All @@ -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 0.002")
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 0.002")
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()
Expand All @@ -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()
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