mirror of https://github.com/QMCPACK/qmcpack.git
Add deterministic and statistical test for RMC density and spindensity
This commit is contained in:
parent
da9cbf0129
commit
ddbe209846
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@ -410,6 +410,26 @@ if(add_estimator_tests)
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-r
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qmc-ref/qmc_dens_dmc_short.s001.stat_ref_density.dat)
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simple_run_and_check(
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short-diamondC_1x1x1_pp-rmc-estimator-density
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
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qmc_dens_rmc_short.in.xml
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${NMPI}
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${NOMP}
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check_stats.py
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-s
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1
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-q
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density
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-e
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20
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-c
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8
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-p
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qmc_dens_rmc_short
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-r
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qmc-ref/qmc_dens_rmc_short.s001.stat_ref_density.dat)
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simple_run_and_check(
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long-diamondC_1x1x1_pp-vmc-estimator-density
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
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@ -450,6 +470,26 @@ if(add_estimator_tests)
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-r
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qmc-ref/qmc_dens_dmc_long.s001.stat_ref_density.dat)
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simple_run_and_check(
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long-diamondC_1x1x1_pp-rmc-estimator-density
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
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qmc_dens_rmc_long.in.xml
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${NMPI}
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${NOMP}
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check_stats.py
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-s
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1
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-q
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density
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-e
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20
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-c
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8
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-p
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qmc_dens_rmc_long
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-r
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qmc-ref/qmc_dens_rmc_long.s001.stat_ref_density.dat)
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# spindensity tests
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simple_run_and_check(
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short-diamondC_1x1x1_pp-vmc-estimator-spindensity
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@ -537,6 +577,26 @@ if(add_estimator_tests)
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-r
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qmc-ref/qmc_spindens_dmc_short.s001.stat_ref_spindensity.dat)
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simple_run_and_check(
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short-diamondC_1x1x1_pp-rmc-estimator-spindensity
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
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qmc_spindens_rmc_short.in.xml
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${NMPI}
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${NOMP}
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check_stats.py
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-s
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1
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-q
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spindensity
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-e
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20
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-c
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8
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-p
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qmc_spindens_rmc_short
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-r
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qmc-ref/qmc_spindens_rmc_short.s001.stat_ref_spindensity.dat)
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simple_run_and_check(
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long-diamondC_1x1x1_pp-vmc-estimator-spindensity
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
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@ -577,6 +637,26 @@ if(add_estimator_tests)
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-r
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qmc-ref/qmc_spindens_dmc_long.s001.stat_ref_spindensity.dat)
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simple_run_and_check(
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long-diamondC_1x1x1_pp-rmc-estimator-spindensity
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
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qmc_spindens_rmc_long.in.xml
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${NMPI}
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${NOMP}
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check_stats.py
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-s
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1
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-q
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spindensity
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-e
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20
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-c
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8
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-p
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qmc_spindens_rmc_long
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-r
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qmc-ref/qmc_spindens_rmc_long.s001.stat_ref_spindensity.dat)
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# 1rdm tests
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if(NOT QMC_CUDA)
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# no Jastrow tests
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@ -880,6 +960,26 @@ if(NOT QMC_CUDA)
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-r
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qmc-ref/det_qmc_dens_short_vmc_dmc.s001.stat_ref_density_4_4${OFEXT}.dat)
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simple_run_and_check(
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deterministic-diamondC_1x1x1_pp-rmc-estimator-density
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
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det_qmc_dens_short_vmc_rmc.in.xml
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1
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1
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check_stats.py
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-s
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1
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-q
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density
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-e
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1
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-c
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8
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-p
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det_qmc_dens_short_vmc_rmc
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-r
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qmc-ref/det_qmc_dens_short_vmc_rmc.s001.stat_ref_density_1_1.dat)
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# spindensity tests
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simple_run_and_check(
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deterministic-diamondC_1x1x1_pp-vmc-estimator-spindensity
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@ -969,6 +1069,26 @@ if(NOT QMC_CUDA)
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-r
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qmc-ref/det_qmc_spindens_short_vmc_dmc.s001.stat_ref_spindensity_4_4${OFEXT}.dat)
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simple_run_and_check(
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deterministic-diamondC_1x1x1_pp-rmc-estimator-spindensity
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
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det_qmc_spindens_short_vmc_rmc.in.xml
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1
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1
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check_stats.py
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-s
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1
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-q
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spindensity
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-e
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1
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-c
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8
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-p
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det_qmc_spindens_short_vmc_rmc
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-r
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qmc-ref/det_qmc_spindens_short_vmc_rmc.s001.stat_ref_spindensity_1_1.dat)
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simple_run_and_check(
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deterministic-diamondC_1x1x1_pp-vmc-noJ-estimator-1rdm
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
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@ -0,0 +1,105 @@
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<?xml version="1.0"?>
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<simulation>
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<project id="det_qmc_dens_short_vmc_rmc" series="0">
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<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
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</project>
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<random seed="832"/>
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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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<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
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<slaterdeterminant>
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<determinant id="updet" size="4">
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<occupation mode="ground" spindataset="0"/>
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</determinant>
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<determinant id="downdet" size="4">
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<occupation mode="ground" spindataset="0"/>
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</determinant>
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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">
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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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<estimator name="Density" type="density" delta="0.1 0.1 0.1"/>
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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"> 64 </parameter>
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<parameter name="substeps"> 1 </parameter>
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<parameter name="warmupSteps"> 3 </parameter>
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<parameter name="steps"> 1 </parameter>
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<parameter name="blocks"> 1 </parameter>
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<parameter name="timestep"> 1.0 </parameter>
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<parameter name="usedrift"> no </parameter>
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</qmc>
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<qmc method="rmc" move="pbyp" checkpoint="-1">
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<estimator name="RMC" hdf5="no"/>
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<parameter name="warmupSteps"> 3 </parameter>
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<parameter name="timestep"> 0.02 </parameter>
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<parameter name="beads"> 20 </parameter>
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<parameter name="steps"> 3 </parameter>
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<parameter name="blocks"> 5 </parameter>
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<parameter name="nonlocalmoves"> no </parameter>
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</qmc>
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</simulation>
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@ -0,0 +1,107 @@
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<?xml version="1.0"?>
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<simulation>
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<project id="det_qmc_spindens_short_vmc_rmc" series="0">
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<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
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</project>
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<random seed="287"/>
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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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<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
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<slaterdeterminant>
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<determinant id="updet" size="4">
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<occupation mode="ground" spindataset="0"/>
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</determinant>
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<determinant id="downdet" size="4">
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<occupation mode="ground" spindataset="0"/>
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</determinant>
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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">
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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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<estimator type="spindensity" name="SpinDensity" report="yes">
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<parameter name="grid"> 10 10 10 </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"> 64 </parameter>
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<parameter name="substeps"> 1 </parameter>
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<parameter name="warmupSteps"> 3 </parameter>
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<parameter name="steps"> 1 </parameter>
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<parameter name="blocks"> 1 </parameter>
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<parameter name="timestep"> 1.0 </parameter>
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<parameter name="usedrift"> no </parameter>
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</qmc>
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<qmc method="rmc" move="pbyp" checkpoint="-1">
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<estimator name="RMC" hdf5="no"/>
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<parameter name="warmupSteps"> 3 </parameter>
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<parameter name="timestep"> 0.02 </parameter>
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<parameter name="beads"> 20 </parameter>
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<parameter name="steps"> 3 </parameter>
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<parameter name="blocks"> 5 </parameter>
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<parameter name="nonlocalmoves"> no </parameter>
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</qmc>
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</simulation>
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@ -0,0 +1,10 @@
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# tot tot_err
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8.00000000e+00 3.14018492e-16
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3.33333333e+00 3.66414054e-01
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1.75000000e+00 4.14578099e-01
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8.33333333e-02 7.21687836e-02
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6.66666667e-01 1.66666667e-01
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8.33333333e-02 7.21687836e-02
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6.66666667e-01 1.17851130e-01
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8.33333333e-01 2.20479276e-01
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5.83333333e-01 2.44144387e-01
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@ -0,0 +1,10 @@
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# d d_err u u_err
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4.00000000e+00 0.00000000e+00 4.00000000e+00 1.11022302e-16
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1.50000000e+00 1.44337567e-01 5.00000000e-01 2.40562612e-01
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6.66666667e-01 2.63523138e-01 5.00000000e-01 2.20479276e-01
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5.83333333e-01 1.90940654e-01 9.16666667e-01 1.38192700e-01
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0.00000000e+00 0.00000000e+00 5.83333333e-01 1.78406008e-01
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5.00000000e-01 1.86338998e-01 8.33333333e-01 1.44337567e-01
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3.33333333e-01 1.17851130e-01 1.66666667e-01 1.44337567e-01
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1.66666667e-01 1.44337567e-01 0.00000000e+00 0.00000000e+00
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2.50000000e-01 7.21687836e-02 5.00000000e-01 2.40562612e-01
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@ -0,0 +1,10 @@
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# tot tot_err
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8.00000000e+00 2.34766109e-17
|
||||
1.81588897e+00 9.88384956e-03
|
||||
1.52652226e+00 9.30204836e-03
|
||||
1.01987864e+00 8.95250413e-03
|
||||
7.00962883e-01 7.79046586e-03
|
||||
6.66463967e-01 6.71805182e-03
|
||||
5.39189605e-01 5.93583922e-03
|
||||
6.57128954e-01 7.87770546e-03
|
||||
1.07396473e+00 9.56678405e-03
|
|
@ -0,0 +1,10 @@
|
|||
# tot tot_err
|
||||
8.00000000e+00 7.07846450e-18
|
||||
1.81588897e+00 2.98009277e-03
|
||||
1.52652226e+00 2.80467311e-03
|
||||
1.01987864e+00 2.69928156e-03
|
||||
7.00962883e-01 2.34891384e-03
|
||||
6.66463967e-01 2.02556884e-03
|
||||
5.39189605e-01 1.78972287e-03
|
||||
6.57128954e-01 2.37521757e-03
|
||||
1.07396473e+00 2.88449392e-03
|
File diff suppressed because it is too large
Load Diff
|
@ -0,0 +1,10 @@
|
|||
# tot tot_err
|
||||
8.00000000e+00 7.11376879e-17
|
||||
1.81588897e+00 2.99495617e-02
|
||||
1.52652226e+00 2.81866159e-02
|
||||
1.01987864e+00 2.71274439e-02
|
||||
7.00962883e-01 2.36062919e-02
|
||||
6.66463967e-01 2.03567149e-02
|
||||
5.39189605e-01 1.79864922e-02
|
||||
6.57128954e-01 2.38706411e-02
|
||||
1.07396473e+00 2.89888052e-02
|
|
@ -0,0 +1,10 @@
|
|||
# d d_err u u_err
|
||||
4.00000000e+00 1.78463762e-17 4.00000000e+00 1.75270951e-17
|
||||
9.10948852e-01 8.14258548e-03 9.08802742e-01 7.57211169e-03
|
||||
7.72014477e-01 7.10573317e-03 7.64410459e-01 6.95940006e-03
|
||||
5.12493750e-01 7.25284858e-03 5.12167411e-01 6.88101481e-03
|
||||
3.51277423e-01 6.41309963e-03 3.49647066e-01 6.12348220e-03
|
||||
3.32510587e-01 4.57149708e-03 3.33164987e-01 4.96489167e-03
|
||||
2.68314413e-01 4.27439953e-03 2.69559821e-01 4.98134185e-03
|
||||
3.22105804e-01 6.22465543e-03 3.26011416e-01 6.06447331e-03
|
||||
5.30334694e-01 7.82921337e-03 5.36236097e-01 7.42189168e-03
|
|
@ -0,0 +1,10 @@
|
|||
# d d_err u u_err
|
||||
4.00000000e+00 5.38088489e-18 4.00000000e+00 5.28461800e-18
|
||||
9.10948852e-01 2.45508190e-03 9.08802742e-01 2.28307758e-03
|
||||
7.72014477e-01 2.14245916e-03 7.64410459e-01 2.09833807e-03
|
||||
5.12493750e-01 2.18681613e-03 5.12167411e-01 2.07470403e-03
|
||||
3.51277423e-01 1.93362229e-03 3.49647066e-01 1.84629935e-03
|
||||
3.32510587e-01 1.37835823e-03 3.33164987e-01 1.49697116e-03
|
||||
2.68314413e-01 1.28877995e-03 2.69559821e-01 1.50193108e-03
|
||||
3.22105804e-01 1.87680423e-03 3.26011416e-01 1.82850750e-03
|
||||
5.30334694e-01 2.36059665e-03 5.36236097e-01 2.23778454e-03
|
File diff suppressed because it is too large
Load Diff
|
@ -0,0 +1,10 @@
|
|||
# d d_err u u_err
|
||||
4.00000000e+00 5.40772239e-17 4.00000000e+00 5.31097536e-17
|
||||
9.10948852e-01 2.46732677e-02 9.08802742e-01 2.29446457e-02
|
||||
7.72014477e-01 2.15314481e-02 7.64410459e-01 2.10880366e-02
|
||||
5.12493750e-01 2.19772301e-02 5.12167411e-01 2.08505174e-02
|
||||
3.51277423e-01 1.94326635e-02 3.49647066e-01 1.85550788e-02
|
||||
3.32510587e-01 1.38523288e-02 3.33164987e-01 1.50443740e-02
|
||||
2.68314413e-01 1.29520782e-02 2.69559821e-01 1.50942205e-02
|
||||
3.22105804e-01 1.88616491e-02 3.26011416e-01 1.83762730e-02
|
||||
5.30334694e-01 2.37237027e-02 5.36236097e-01 2.24894563e-02
|
|
@ -0,0 +1,105 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation>
|
||||
<project id="qmc_dens_rmc_long" series="0">
|
||||
<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
|
||||
</project>
|
||||
<qmcsystem>
|
||||
<simulationcell>
|
||||
<parameter name="lattice" units="bohr">
|
||||
3.37316115 3.37316115 0.00000000
|
||||
0.00000000 3.37316115 3.37316115
|
||||
3.37316115 0.00000000 3.37316115
|
||||
</parameter>
|
||||
<parameter name="bconds">
|
||||
p p p
|
||||
</parameter>
|
||||
<parameter name="LR_dim_cutoff" > 15 </parameter>
|
||||
</simulationcell>
|
||||
<particleset name="e" random="yes">
|
||||
<group name="u" size="4" mass="1.0">
|
||||
<parameter name="charge" > -1 </parameter>
|
||||
<parameter name="mass" > 1.0 </parameter>
|
||||
</group>
|
||||
<group name="d" size="4" mass="1.0">
|
||||
<parameter name="charge" > -1 </parameter>
|
||||
<parameter name="mass" > 1.0 </parameter>
|
||||
</group>
|
||||
</particleset>
|
||||
<particleset name="ion0">
|
||||
<group name="C" size="2" mass="21894.7135906">
|
||||
<parameter name="charge" > 4 </parameter>
|
||||
<parameter name="valence" > 4 </parameter>
|
||||
<parameter name="atomicnumber" > 6 </parameter>
|
||||
<parameter name="mass" > 21894.7135906 </parameter>
|
||||
<attrib name="position" datatype="posArray" condition="0">
|
||||
0.00000000 0.00000000 0.00000000
|
||||
1.68658058 1.68658058 1.68658058
|
||||
</attrib>
|
||||
</group>
|
||||
</particleset>
|
||||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
|
||||
<slaterdeterminant>
|
||||
<determinant id="updet" size="4">
|
||||
<occupation mode="ground" spindataset="0"/>
|
||||
</determinant>
|
||||
<determinant id="downdet" size="4">
|
||||
<occupation mode="ground" spindataset="0"/>
|
||||
</determinant>
|
||||
</slaterdeterminant>
|
||||
</determinantset>
|
||||
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
|
||||
<correlation elementType="C" size="8" cusp="0.0">
|
||||
<coefficients id="eC" type="Array">
|
||||
-0.2032153051 -0.1625595974 -0.143124599 -0.1216434956 -0.09919771951 -0.07111729038
|
||||
-0.04445345869 -0.02135082917
|
||||
</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
<jastrow type="Two-Body" name="J2" function="bspline" print="yes">
|
||||
<correlation speciesA="u" speciesB="u" size="8">
|
||||
<coefficients id="uu" type="Array">
|
||||
0.2797730287 0.2172604155 0.1656172964 0.1216984261 0.083995349 0.05302065936
|
||||
0.02915953995 0.0122402581
|
||||
</coefficients>
|
||||
</correlation>
|
||||
<correlation speciesA="u" speciesB="d" size="8">
|
||||
<coefficients id="ud" type="Array">
|
||||
0.4631099906 0.356399124 0.2587895287 0.1829298509 0.1233653291 0.07714708174
|
||||
0.04145899033 0.01690645936
|
||||
</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
</wavefunction>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
|
||||
<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
|
||||
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
|
||||
<pseudo elementType="C" href="C.BFD.xml"/>
|
||||
</pairpot>
|
||||
<!-- <estimator type="flux" name="Flux"/> -->
|
||||
<estimator name="Density" type="density" delta="0.1 0.1 0.1"/>
|
||||
</hamiltonian>
|
||||
</qmcsystem>
|
||||
|
||||
<qmc method="vmc" move="pbyp">
|
||||
<estimator name="LocalEnergy" hdf5="no"/>
|
||||
<parameter name="walkers"> 256 </parameter>
|
||||
<parameter name="substeps"> 1 </parameter>
|
||||
<parameter name="warmupSteps"> 100 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 1 </parameter>
|
||||
<parameter name="timestep"> 1.0 </parameter>
|
||||
<parameter name="usedrift"> no </parameter>
|
||||
</qmc>
|
||||
<qmc method="rmc" move="pbyp" checkpoint="-1">
|
||||
<estimator name="RMC" hdf5="no"/>
|
||||
<parameter name="warmupSteps"> 100 </parameter>
|
||||
<parameter name="timestep"> 0.005 </parameter>
|
||||
<parameter name="beads"> 400 </parameter>
|
||||
<parameter name="steps"> 100 </parameter>
|
||||
<parameter name="blocks"> 1000 </parameter>
|
||||
<parameter name="nonlocalmoves"> no </parameter>
|
||||
</qmc>
|
||||
|
||||
</simulation>
|
|
@ -0,0 +1,105 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation>
|
||||
<project id="qmc_dens_rmc_short" series="0">
|
||||
<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
|
||||
</project>
|
||||
<qmcsystem>
|
||||
<simulationcell>
|
||||
<parameter name="lattice" units="bohr">
|
||||
3.37316115 3.37316115 0.00000000
|
||||
0.00000000 3.37316115 3.37316115
|
||||
3.37316115 0.00000000 3.37316115
|
||||
</parameter>
|
||||
<parameter name="bconds">
|
||||
p p p
|
||||
</parameter>
|
||||
<parameter name="LR_dim_cutoff" > 15 </parameter>
|
||||
</simulationcell>
|
||||
<particleset name="e" random="yes">
|
||||
<group name="u" size="4" mass="1.0">
|
||||
<parameter name="charge" > -1 </parameter>
|
||||
<parameter name="mass" > 1.0 </parameter>
|
||||
</group>
|
||||
<group name="d" size="4" mass="1.0">
|
||||
<parameter name="charge" > -1 </parameter>
|
||||
<parameter name="mass" > 1.0 </parameter>
|
||||
</group>
|
||||
</particleset>
|
||||
<particleset name="ion0">
|
||||
<group name="C" size="2" mass="21894.7135906">
|
||||
<parameter name="charge" > 4 </parameter>
|
||||
<parameter name="valence" > 4 </parameter>
|
||||
<parameter name="atomicnumber" > 6 </parameter>
|
||||
<parameter name="mass" > 21894.7135906 </parameter>
|
||||
<attrib name="position" datatype="posArray" condition="0">
|
||||
0.00000000 0.00000000 0.00000000
|
||||
1.68658058 1.68658058 1.68658058
|
||||
</attrib>
|
||||
</group>
|
||||
</particleset>
|
||||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
|
||||
<slaterdeterminant>
|
||||
<determinant id="updet" size="4">
|
||||
<occupation mode="ground" spindataset="0"/>
|
||||
</determinant>
|
||||
<determinant id="downdet" size="4">
|
||||
<occupation mode="ground" spindataset="0"/>
|
||||
</determinant>
|
||||
</slaterdeterminant>
|
||||
</determinantset>
|
||||
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
|
||||
<correlation elementType="C" size="8" cusp="0.0">
|
||||
<coefficients id="eC" type="Array">
|
||||
-0.2032153051 -0.1625595974 -0.143124599 -0.1216434956 -0.09919771951 -0.07111729038
|
||||
-0.04445345869 -0.02135082917
|
||||
</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
<jastrow type="Two-Body" name="J2" function="bspline" print="yes">
|
||||
<correlation speciesA="u" speciesB="u" size="8">
|
||||
<coefficients id="uu" type="Array">
|
||||
0.2797730287 0.2172604155 0.1656172964 0.1216984261 0.083995349 0.05302065936
|
||||
0.02915953995 0.0122402581
|
||||
</coefficients>
|
||||
</correlation>
|
||||
<correlation speciesA="u" speciesB="d" size="8">
|
||||
<coefficients id="ud" type="Array">
|
||||
0.4631099906 0.356399124 0.2587895287 0.1829298509 0.1233653291 0.07714708174
|
||||
0.04145899033 0.01690645936
|
||||
</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
</wavefunction>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
|
||||
<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
|
||||
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
|
||||
<pseudo elementType="C" href="C.BFD.xml"/>
|
||||
</pairpot>
|
||||
<!-- <estimator type="flux" name="Flux"/> -->
|
||||
<estimator name="Density" type="density" delta="0.1 0.1 0.1"/>
|
||||
</hamiltonian>
|
||||
</qmcsystem>
|
||||
|
||||
<qmc method="vmc" move="pbyp">
|
||||
<estimator name="LocalEnergy" hdf5="no"/>
|
||||
<parameter name="walkers"> 256 </parameter>
|
||||
<parameter name="substeps"> 1 </parameter>
|
||||
<parameter name="warmupSteps"> 100 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 1 </parameter>
|
||||
<parameter name="timestep"> 1.0 </parameter>
|
||||
<parameter name="usedrift"> no </parameter>
|
||||
</qmc>
|
||||
<qmc method="rmc" move="pbyp" checkpoint="-1">
|
||||
<estimator name="RMC" hdf5="no"/>
|
||||
<parameter name="warmupSteps"> 100 </parameter>
|
||||
<parameter name="timestep"> 0.005 </parameter>
|
||||
<parameter name="beads"> 400 </parameter>
|
||||
<parameter name="steps"> 10 </parameter>
|
||||
<parameter name="blocks"> 1000 </parameter>
|
||||
<parameter name="nonlocalmoves"> no </parameter>
|
||||
</qmc>
|
||||
|
||||
</simulation>
|
|
@ -0,0 +1,107 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation>
|
||||
<project id="qmc_spindens_rmc_long" series="0">
|
||||
<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
|
||||
</project>
|
||||
<qmcsystem>
|
||||
<simulationcell>
|
||||
<parameter name="lattice" units="bohr">
|
||||
3.37316115 3.37316115 0.00000000
|
||||
0.00000000 3.37316115 3.37316115
|
||||
3.37316115 0.00000000 3.37316115
|
||||
</parameter>
|
||||
<parameter name="bconds">
|
||||
p p p
|
||||
</parameter>
|
||||
<parameter name="LR_dim_cutoff" > 15 </parameter>
|
||||
</simulationcell>
|
||||
<particleset name="e" random="yes">
|
||||
<group name="u" size="4" mass="1.0">
|
||||
<parameter name="charge" > -1 </parameter>
|
||||
<parameter name="mass" > 1.0 </parameter>
|
||||
</group>
|
||||
<group name="d" size="4" mass="1.0">
|
||||
<parameter name="charge" > -1 </parameter>
|
||||
<parameter name="mass" > 1.0 </parameter>
|
||||
</group>
|
||||
</particleset>
|
||||
<particleset name="ion0">
|
||||
<group name="C" size="2" mass="21894.7135906">
|
||||
<parameter name="charge" > 4 </parameter>
|
||||
<parameter name="valence" > 4 </parameter>
|
||||
<parameter name="atomicnumber" > 6 </parameter>
|
||||
<parameter name="mass" > 21894.7135906 </parameter>
|
||||
<attrib name="position" datatype="posArray" condition="0">
|
||||
0.00000000 0.00000000 0.00000000
|
||||
1.68658058 1.68658058 1.68658058
|
||||
</attrib>
|
||||
</group>
|
||||
</particleset>
|
||||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
|
||||
<slaterdeterminant>
|
||||
<determinant id="updet" size="4">
|
||||
<occupation mode="ground" spindataset="0"/>
|
||||
</determinant>
|
||||
<determinant id="downdet" size="4">
|
||||
<occupation mode="ground" spindataset="0"/>
|
||||
</determinant>
|
||||
</slaterdeterminant>
|
||||
</determinantset>
|
||||
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
|
||||
<correlation elementType="C" size="8" cusp="0.0">
|
||||
<coefficients id="eC" type="Array">
|
||||
-0.2032153051 -0.1625595974 -0.143124599 -0.1216434956 -0.09919771951 -0.07111729038
|
||||
-0.04445345869 -0.02135082917
|
||||
</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
<jastrow type="Two-Body" name="J2" function="bspline" print="yes">
|
||||
<correlation speciesA="u" speciesB="u" size="8">
|
||||
<coefficients id="uu" type="Array">
|
||||
0.2797730287 0.2172604155 0.1656172964 0.1216984261 0.083995349 0.05302065936
|
||||
0.02915953995 0.0122402581
|
||||
</coefficients>
|
||||
</correlation>
|
||||
<correlation speciesA="u" speciesB="d" size="8">
|
||||
<coefficients id="ud" type="Array">
|
||||
0.4631099906 0.356399124 0.2587895287 0.1829298509 0.1233653291 0.07714708174
|
||||
0.04145899033 0.01690645936
|
||||
</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
</wavefunction>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
|
||||
<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
|
||||
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
|
||||
<pseudo elementType="C" href="C.BFD.xml"/>
|
||||
</pairpot>
|
||||
<!-- <estimator type="flux" name="Flux"/> -->
|
||||
<estimator type="spindensity" name="SpinDensity" report="yes">
|
||||
<parameter name="grid"> 10 10 10 </parameter>
|
||||
</estimator>
|
||||
</hamiltonian>
|
||||
</qmcsystem>
|
||||
|
||||
<qmc method="vmc" move="pbyp">
|
||||
<estimator name="LocalEnergy" hdf5="no"/>
|
||||
<parameter name="walkers"> 256 </parameter>
|
||||
<parameter name="substeps"> 1 </parameter>
|
||||
<parameter name="warmupSteps"> 100 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 1 </parameter>
|
||||
<parameter name="timestep"> 1.0 </parameter>
|
||||
<parameter name="usedrift"> no </parameter>
|
||||
</qmc>
|
||||
<qmc method="rmc" move="pbyp" checkpoint="-1">
|
||||
<estimator name="RMC" hdf5="no"/>
|
||||
<parameter name="warmupSteps"> 100 </parameter>
|
||||
<parameter name="timestep"> 0.005 </parameter>
|
||||
<parameter name="beads"> 400 </parameter>
|
||||
<parameter name="steps"> 100 </parameter>
|
||||
<parameter name="blocks"> 1000 </parameter>
|
||||
<parameter name="nonlocalmoves"> no </parameter>
|
||||
</qmc>
|
||||
|
||||
</simulation>
|
|
@ -0,0 +1,107 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation>
|
||||
<project id="qmc_spindens_rmc_short" series="0">
|
||||
<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
|
||||
</project>
|
||||
<qmcsystem>
|
||||
<simulationcell>
|
||||
<parameter name="lattice" units="bohr">
|
||||
3.37316115 3.37316115 0.00000000
|
||||
0.00000000 3.37316115 3.37316115
|
||||
3.37316115 0.00000000 3.37316115
|
||||
</parameter>
|
||||
<parameter name="bconds">
|
||||
p p p
|
||||
</parameter>
|
||||
<parameter name="LR_dim_cutoff" > 15 </parameter>
|
||||
</simulationcell>
|
||||
<particleset name="e" random="yes">
|
||||
<group name="u" size="4" mass="1.0">
|
||||
<parameter name="charge" > -1 </parameter>
|
||||
<parameter name="mass" > 1.0 </parameter>
|
||||
</group>
|
||||
<group name="d" size="4" mass="1.0">
|
||||
<parameter name="charge" > -1 </parameter>
|
||||
<parameter name="mass" > 1.0 </parameter>
|
||||
</group>
|
||||
</particleset>
|
||||
<particleset name="ion0">
|
||||
<group name="C" size="2" mass="21894.7135906">
|
||||
<parameter name="charge" > 4 </parameter>
|
||||
<parameter name="valence" > 4 </parameter>
|
||||
<parameter name="atomicnumber" > 6 </parameter>
|
||||
<parameter name="mass" > 21894.7135906 </parameter>
|
||||
<attrib name="position" datatype="posArray" condition="0">
|
||||
0.00000000 0.00000000 0.00000000
|
||||
1.68658058 1.68658058 1.68658058
|
||||
</attrib>
|
||||
</group>
|
||||
</particleset>
|
||||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
|
||||
<slaterdeterminant>
|
||||
<determinant id="updet" size="4">
|
||||
<occupation mode="ground" spindataset="0"/>
|
||||
</determinant>
|
||||
<determinant id="downdet" size="4">
|
||||
<occupation mode="ground" spindataset="0"/>
|
||||
</determinant>
|
||||
</slaterdeterminant>
|
||||
</determinantset>
|
||||
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
|
||||
<correlation elementType="C" size="8" cusp="0.0">
|
||||
<coefficients id="eC" type="Array">
|
||||
-0.2032153051 -0.1625595974 -0.143124599 -0.1216434956 -0.09919771951 -0.07111729038
|
||||
-0.04445345869 -0.02135082917
|
||||
</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
<jastrow type="Two-Body" name="J2" function="bspline" print="yes">
|
||||
<correlation speciesA="u" speciesB="u" size="8">
|
||||
<coefficients id="uu" type="Array">
|
||||
0.2797730287 0.2172604155 0.1656172964 0.1216984261 0.083995349 0.05302065936
|
||||
0.02915953995 0.0122402581
|
||||
</coefficients>
|
||||
</correlation>
|
||||
<correlation speciesA="u" speciesB="d" size="8">
|
||||
<coefficients id="ud" type="Array">
|
||||
0.4631099906 0.356399124 0.2587895287 0.1829298509 0.1233653291 0.07714708174
|
||||
0.04145899033 0.01690645936
|
||||
</coefficients>
|
||||
</correlation>
|
||||
</jastrow>
|
||||
</wavefunction>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
|
||||
<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
|
||||
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
|
||||
<pseudo elementType="C" href="C.BFD.xml"/>
|
||||
</pairpot>
|
||||
<!-- <estimator type="flux" name="Flux"/> -->
|
||||
<estimator type="spindensity" name="SpinDensity" report="yes">
|
||||
<parameter name="grid"> 10 10 10 </parameter>
|
||||
</estimator>
|
||||
</hamiltonian>
|
||||
</qmcsystem>
|
||||
|
||||
<qmc method="vmc" move="pbyp">
|
||||
<estimator name="LocalEnergy" hdf5="no"/>
|
||||
<parameter name="walkers"> 256 </parameter>
|
||||
<parameter name="substeps"> 1 </parameter>
|
||||
<parameter name="warmupSteps"> 100 </parameter>
|
||||
<parameter name="steps"> 1 </parameter>
|
||||
<parameter name="blocks"> 1 </parameter>
|
||||
<parameter name="timestep"> 1.0 </parameter>
|
||||
<parameter name="usedrift"> no </parameter>
|
||||
</qmc>
|
||||
<qmc method="rmc" move="pbyp" checkpoint="-1">
|
||||
<estimator name="RMC" hdf5="no"/>
|
||||
<parameter name="warmupSteps"> 100 </parameter>
|
||||
<parameter name="timestep"> 0.005 </parameter>
|
||||
<parameter name="beads"> 400 </parameter>
|
||||
<parameter name="steps"> 10 </parameter>
|
||||
<parameter name="blocks"> 1000 </parameter>
|
||||
<parameter name="nonlocalmoves"> no </parameter>
|
||||
</qmc>
|
||||
|
||||
</simulation>
|
Loading…
Reference in New Issue