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Add short-H4-orb-opt-1-16

This commit is contained in:
Ye Luo 2019-10-18 22:39:20 -05:00
parent e35f1d8da4
commit 3c92c66a13
7 changed files with 38 additions and 36 deletions
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3
src/QMCWaveFunctions/RotatedSPOs.cpp
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@ -2,10 +2,11 @@
//// This file is distributed under the University of Illinois/NCSA Open Source License.
//// See LICENSE file in top directory for details.
////
//// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers.
//// Copyright (c) QMCPACK developers.
////
//// File developed by: Sergio D. Pineda Flores, sergio_pinedaflores@berkeley.edu, University of California, Berkeley
//// Eric Neuscamman, eneuscamman@berkeley.edu, University of California, Berkeley
//// Ye Luo, yeluo@anl.gov, Argonne National Laboratory
////
//// File created by: Sergio D. Pineda Flores, sergio_pinedaflores@berkeley.edu, University of California, Berkeley
////////////////////////////////////////////////////////////////////////////////////////

3
src/QMCWaveFunctions/RotatedSPOs.h
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@ -2,10 +2,11 @@
//// This file is distributed under the University of Illinois/NCSA Open Source License.
//// See LICENSE file in top directory for details.
////
//// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers.
//// Copyright (c) QMCPACK developers.
////
//// File developed by: Sergio D. Pineda Flores, sergio_pinedaflores@berkeley.edu, University of California, Berkeley
//// Eric Neuscamman, eneuscamman@berkeley.edu, University of California, Berkeley
//// Ye Luo, yeluo@anl.gov, Argonne National Laboratory
////
//// File created by: Sergio D. Pineda Flores, sergio_pinedaflores@berkeley.edu, University of California, Berkeley
////////////////////////////////////////////////////////////////////////////////////////

15
tests/molecules/H2_ae/h2.wfn.xml
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@ -34,18 +34,9 @@
</atomicBasisSet>
</basisset>
<slaterdeterminant optimize="yes">
<determinant id="det_up" sposet="spo-up">
<opt_vars size="27">
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
</opt_vars>
</determinant>
<determinant id="det_down" sposet="spo-dn">
<opt_vars size="27">
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
</opt_vars>
</determinant>
<slaterdeterminant>
<determinant id="det_up" sposet="spo-up"/>
<determinant id="det_down" sposet="spo-dn"/>
</slaterdeterminant>
<sposet basisset="LCAOBSet" name="spo-up" size="28" optimize="yes">

15
tests/molecules/H4_ae/CMakeLists.txt
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@ -84,6 +84,15 @@ IF (NOT QMC_CUDA)
#
LIST(APPEND H4_ORB_OPT_SCALARS "totenergy" "-2.0889 0.001") # total energy
QMC_RUN_AND_CHECK(short-H4-RHF-orb-opt
"${CMAKE_SOURCE_DIR}/tests/molecules/H4_ae"
H4
H4_RHF_orb_opt.xml
16 1
${MP_SUCCESS}
14 H4_ORB_OPT_SCALARS # Final VMC step
TRUE)
QMC_RUN_AND_CHECK(short-H4-orb-opt
"${CMAKE_SOURCE_DIR}/tests/molecules/H4_ae"
H4
@ -93,11 +102,11 @@ IF (NOT QMC_CUDA)
14 H4_ORB_OPT_SCALARS # Final VMC step
TRUE)
QMC_RUN_AND_CHECK(short-H4-UHF-orb-opt
QMC_RUN_AND_CHECK(short-H4-orb-opt
"${CMAKE_SOURCE_DIR}/tests/molecules/H4_ae"
H4
H4_UHF_orb_opt.xml
16 1
H4_orb_opt.xml
1 16
${MP_SUCCESS}
14 H4_ORB_OPT_SCALARS # Final VMC step
TRUE)

18
tests/molecules/H4_ae/H4.wfs_2.xml
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@ -12,7 +12,19 @@
</basisGroup>
</atomicBasisSet>
</basisset>
<sposet basisset="LCAOBSet" name="spo" size="4" optimize="yes">
<sposet basisset="LCAOBSet" name="spo-up" size="4" optimize="yes">
<occupation mode="ground"/>
<coefficient size="4" id="detC">
5.04668000000000e-01 4.50114000000000e-01 3.58423000000000e-01 1.26449000000000e-01
-2.40452000000000e-01 -3.20413000000000e-01 4.66777000000000e-01 7.03549000000000e-01
8.80080000000000e-02 -5.04842000000000e-01 8.07522000000000e-01 -7.19301000000000e-01
1.03323500000000e+00 -8.77213000000000e-01 -3.90492000000000e-01 2.12318000000000e-01
</coefficient>
<opt_vars size="4">
0.2 0.0 0.0 0.0
</opt_vars>
</sposet>
<sposet basisset="LCAOBSet" name="spo-dn" size="4" optimize="yes">
<occupation mode="ground"/>
<coefficient size="4" id="detC">
5.04668000000000e-01 4.50114000000000e-01 3.58423000000000e-01 1.26449000000000e-01
@ -25,8 +37,8 @@
</opt_vars>
</sposet>
<slaterdeterminant>
<determinant id="det_up" sposet="spo"/>
<determinant id="det_down" sposet="spo"/>
<determinant id="det_up" sposet="spo-up"/>
<determinant id="det_down" sposet="spo-dn"/>
</slaterdeterminant>
</determinantset>
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">

18
tests/molecules/H4_ae/H4.wfs_2_UHF.xml → tests/molecules/H4_ae/H4.wfs_2_RHF.xml
View File

@ -12,19 +12,7 @@
</basisGroup>
</atomicBasisSet>
</basisset>
<sposet basisset="LCAOBSet" name="spo-up" size="4" optimize="yes">
<occupation mode="ground"/>
<coefficient size="4" id="detC">
5.04668000000000e-01 4.50114000000000e-01 3.58423000000000e-01 1.26449000000000e-01
-2.40452000000000e-01 -3.20413000000000e-01 4.66777000000000e-01 7.03549000000000e-01
8.80080000000000e-02 -5.04842000000000e-01 8.07522000000000e-01 -7.19301000000000e-01
1.03323500000000e+00 -8.77213000000000e-01 -3.90492000000000e-01 2.12318000000000e-01
</coefficient>
<opt_vars size="4">
0.2 0.0 0.0 0.0
</opt_vars>
</sposet>
<sposet basisset="LCAOBSet" name="spo-dn" size="4" optimize="yes">
<sposet basisset="LCAOBSet" name="spo" size="4" optimize="yes">
<occupation mode="ground"/>
<coefficient size="4" id="detC">
5.04668000000000e-01 4.50114000000000e-01 3.58423000000000e-01 1.26449000000000e-01
@ -37,8 +25,8 @@
</opt_vars>
</sposet>
<slaterdeterminant>
<determinant id="det_up" sposet="spo-up"/>
<determinant id="det_down" sposet="spo-dn"/>
<determinant id="det_up" sposet="spo"/>
<determinant id="det_down" sposet="spo"/>
</slaterdeterminant>
</determinantset>
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">

2
tests/molecules/H4_ae/H4_UHF_orb_opt.xml → tests/molecules/H4_ae/H4_RHF_orb_opt.xml
View File

@ -4,7 +4,7 @@
<random seed="281"/>
<!-- input from gaussian converter -->
<include href="H4.ptcl.xml"/>
<include href="H4.wfs_2_UHF.xml"/>
<include href="H4.wfs_2_RHF.xml"/>
<hamiltonian name="h0" type="generic" target="e">
<pairpot name="ElecElec" type="coulomb" source="e" target="e"/>
<pairpot name="IonElec" type="coulomb" source="ion0"/>