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ye-luoye-luo
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Merge branch 'develop' into adjust-input-parsing
2 parents b52b5cb + ad918a3 commit 90a4cd7

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6 files changed

+730
-1
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6 files changed

+730
-1
lines changed

‎src/Message/AppAbort.cpp‎

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@@ -13,18 +13,35 @@
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#include <iostream>
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#include "config.h"
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#ifdef ENABLE_GCOV
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#ifdef __GNUC__
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extern "C" void __gcov_dump();
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#endif
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#else
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#endif
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#ifdef HAVE_MPI
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#include <mpi.h>
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void breakableAppAbort(const std::string& str_msg)
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{
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std::cerr << str_msg << '\n';
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#ifdef ENABLE_GCOV
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#ifdef __GNUC__
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__gcov_dump();
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#endif
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#endif
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MPI_Abort(MPI_COMM_WORLD, 1);
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}
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#else
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void breakableAppAbort(const std::string& str_msg)
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{
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std::cerr << str_msg << '\n';
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#ifdef ENABLE_GCOV
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#ifdef __GNUC__
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__gcov_dump();
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#endif
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#endif
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exit(1);
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}
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#endif

‎src/Message/Communicate.cpp‎

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@@ -26,11 +26,17 @@
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#include "config.h"
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#include "Utilities/FairDivide.h"
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#ifdef ENABLE_GCOV
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#ifdef __GNUC__
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extern "C" void __gcov_dump();
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#endif
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#else
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#endif
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#ifdef HAVE_MPI
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#include "mpi3/shared_communicator.hpp"
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#endif
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//Global Communicator is created without initialization
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Communicate* OHMMS::Controller = new Communicate;
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@@ -123,5 +129,10 @@ void Communicate::barrier_and_abort(const std::string& msg) const
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if (!rank())
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std::cerr << "Fatal Error. Aborting at " << msg << std::endl;
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Communicate::barrier();
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#ifdef ENABLE_GCOV
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#ifdef __GNUC__
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__gcov_dump();
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#endif
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#endif
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Communicate::abort();
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}

‎src/config.h.cmake.in‎

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@@ -143,5 +143,8 @@
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/* Enable NVTX regions in CUDA code. */
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#cmakedefine USE_NVTX_API @USE_NVTX_API@
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/* For coverage builds */
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#cmakedefine ENABLE_GCOV @ENABLE_GCOV@
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#endif // QMCPLUSPLUS_CONFIGURATION_H
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‎tests/solids/diamondC_1x1x1_pp/CMakeLists.txt‎

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@@ -2267,3 +2267,37 @@ qmc_run_and_check(
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1
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FALSE)
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# Orbital images tests
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set(TEST_ADDED FALSE)
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set(TEST_LABELS "")
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run_qmc_app(
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deterministic-diamondC_1x1x1_pp-orbital_images-1-1
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp/"
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1
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1
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TEST_ADDED
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TEST_LABELS
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det_qmc_short_orbital_images.in.xml)
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# Override the default check for "QMCPACK execution completed successfully"
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set_tests_properties(deterministic-diamondC_1x1x1_pp-orbital_images-1-1
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PROPERTIES PASS_REGULAR_EXPRESSION
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"orbital images written successfully, exiting")
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add_test_check_file_existence(deterministic-restart_batch-8-2 qmc_short_batch.s000.config.h5 TRUE)
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add_test_check_file_existence(deterministic-diamondC_1x1x1_pp-orbital_images-1-1 spo_ud_orbital_0000.xsf TRUE)
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add_test_check_file_existence(deterministic-diamondC_1x1x1_pp-orbital_images-1-1 spo_ud_orbital_0000_imag.xsf TRUE)
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add_test_check_file_existence(deterministic-diamondC_1x1x1_pp-orbital_images-1-1 spo_ud_orbital_0000_abs.xsf TRUE)
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add_test_check_file_existence(deterministic-diamondC_1x1x1_pp-orbital_images-1-1 spo_ud_orbital_0000_abs2.xsf TRUE)
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add_test_check_file_existence(deterministic-diamondC_1x1x1_pp-orbital_images-1-1 spo_ud_orbital_0001.xsf TRUE)
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add_test_check_file_existence(deterministic-diamondC_1x1x1_pp-orbital_images-1-1 spo_ud_orbital_0001_imag.xsf TRUE)
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add_test_check_file_existence(deterministic-diamondC_1x1x1_pp-orbital_images-1-1 spo_ud_orbital_0001_abs.xsf TRUE)
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add_test_check_file_existence(deterministic-diamondC_1x1x1_pp-orbital_images-1-1 spo_ud_orbital_0001_abs2.xsf TRUE)
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add_test_check_file_existence(deterministic-diamondC_1x1x1_pp-orbital_images-1-1 spo_ud_orbital_0002.xsf TRUE)
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add_test_check_file_existence(deterministic-diamondC_1x1x1_pp-orbital_images-1-1 spo_ud_orbital_0002_imag.xsf TRUE)
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add_test_check_file_existence(deterministic-diamondC_1x1x1_pp-orbital_images-1-1 spo_ud_orbital_0002_abs.xsf TRUE)
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add_test_check_file_existence(deterministic-diamondC_1x1x1_pp-orbital_images-1-1 spo_ud_orbital_0002_abs2.xsf TRUE)
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add_test_check_file_existence(deterministic-diamondC_1x1x1_pp-orbital_images-1-1 spo_ud_orbital_0003.xsf TRUE)
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add_test_check_file_existence(deterministic-diamondC_1x1x1_pp-orbital_images-1-1 spo_ud_orbital_0003_imag.xsf TRUE)
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add_test_check_file_existence(deterministic-diamondC_1x1x1_pp-orbital_images-1-1 spo_ud_orbital_0003_abs.xsf TRUE)
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add_test_check_file_existence(deterministic-diamondC_1x1x1_pp-orbital_images-1-1 spo_ud_orbital_0003_abs2.xsf TRUE)
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add_test_check_file_existence(deterministic-diamondC_1x1x1_pp-orbital_images-1-1 spo_ud_orbital_0004.xsf FALSE)

‎tests/solids/diamondC_1x1x1_pp/det_qmc_short_orbital_images.in.xml‎

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<?xml version="1.0"?>
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<simulation>
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<project id="det_qmc_short_orbital_images" series="0">
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<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
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<parameter name="driver_version">legacy</parameter>
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</project>
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<random seed="71"/>
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<qmcsystem>
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<simulationcell>
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<parameter name="lattice" units="bohr">
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3.37316115 3.37316115 0.00000000
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0.00000000 3.37316115 3.37316115
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3.37316115 0.00000000 3.37316115
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</parameter>
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<parameter name="bconds">
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p p p
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</parameter>
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<parameter name="LR_dim_cutoff" > 15 </parameter>
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</simulationcell>
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<particleset name="e" random="yes">
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<group name="u" size="4" mass="1.0">
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<parameter name="charge" > -1 </parameter>
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<parameter name="mass" > 1.0 </parameter>
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</group>
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<group name="d" size="4" mass="1.0">
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<parameter name="charge" > -1 </parameter>
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<parameter name="mass" > 1.0 </parameter>
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</group>
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</particleset>
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<particleset name="ion0">
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<group name="C" size="2" mass="21894.7135906">
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<parameter name="charge" > 4 </parameter>
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<parameter name="valence" > 4 </parameter>
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<parameter name="atomicnumber" > 6 </parameter>
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<parameter name="mass" > 21894.7135906 </parameter>
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<attrib name="position" datatype="posArray" condition="0">
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0.00000000 0.00000000 0.00000000
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1.68658058 1.68658058 1.68658058
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</attrib>
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</group>
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</particleset>
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<wavefunction name="psi0" target="e">
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<sposet_collection type="bspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="double">
44+
<sposet type="bspline" name="spo_ud" size="4" spindataset="0"/>
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</sposet_collection>
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<determinantset>
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<slaterdeterminant>
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<determinant sposet="spo_ud"/>
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<determinant sposet="spo_ud"/>
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</slaterdeterminant>
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</determinantset>
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<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
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<correlation elementType="C" size="8" cusp="0.0">
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<coefficients id="eC" type="Array">
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-0.2032153051 -0.1625595974 -0.143124599 -0.1216434956 -0.09919771951 -0.07111729038
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-0.04445345869 -0.02135082917
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</coefficients>
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</correlation>
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</jastrow>
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<jastrow type="Two-Body" name="J2" function="bspline" print="yes">
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<correlation speciesA="u" speciesB="u" size="8">
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<coefficients id="uu" type="Array">
63+
0.2797730287 0.2172604155 0.1656172964 0.1216984261 0.083995349 0.05302065936
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0.02915953995 0.0122402581
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</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" size="8">
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<coefficients id="ud" type="Array">
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0.4631099906 0.356399124 0.2587895287 0.1829298509 0.1233653291 0.07714708174
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0.04145899033 0.01690645936
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</coefficients>
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</correlation>
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</jastrow>
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</wavefunction>
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<hamiltonian name="h0" type="generic" target="e">
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<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
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<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
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<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
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<pseudo elementType="C" href="C.BFD.xml"/>
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</pairpot>
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<pairpot name="MPC" type="MPC" source="e" target="e" ecut="60.0" physical="false"/>
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<estimator type="flux" name="Flux"/>
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<estimator name="OrbitalImages" type="orbitalimages" ions="ion0">
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<parameter name="sposets" > spo_ud </parameter>
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<parameter name="grid" > 64 64 64 </parameter>
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<parameter name="center_grid"> yes </parameter>
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<parameter name="batch_size" > 3 </parameter>
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<parameter name="value" > real imag abs abs2 </parameter>
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</estimator>
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</hamiltonian>
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</qmcsystem>
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<qmc method="vmc" move="pbyp">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="walkers" > 1 </parameter>
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<parameter name="blocks" > 3 </parameter>
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<parameter name="steps" > 3 </parameter>
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<parameter name="subSteps" > 2 </parameter>
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<parameter name="timestep" > 0.3 </parameter>
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<parameter name="warmupSteps" > 3 </parameter>
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</qmc>
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</simulation>

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