From 48cc0737d1b351164b3b7f17e22effb8bb6c6c8a Mon Sep 17 00:00:00 2001
From: Hyeondeok-Shin <hyeondeok.shin@gmail.com>
Date: Fri, 26 Jul 2019 08:53:15 +0900
Subject: [PATCH] Add deterministic test for multi DMC sections

---
 tests/solids/diamondC_1x1x1_pp/CMakeLists.txt | 155 +++++++++++++++++-
 .../det_qmc_short_vmc_multi_dmc.in.xml        | 127 ++++++++++++++
 2 files changed, 281 insertions(+), 1 deletion(-)
 create mode 100644 tests/solids/diamondC_1x1x1_pp/det_qmc_short_vmc_multi_dmc.in.xml

diff --git a/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt b/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt
index 76115a97f..8ecd43092 100644
--- a/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt
+++ b/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt
@@ -676,7 +676,84 @@ IF(NOT QMC_CUDA)
                     TRUE
                     1 DET_DIAMOND_DMC_EXCITED_SCALARS # DMC
                     )
-# CUDA referehces
+
+
+IF(QMC_MIXED_PRECISION)
+  # DMC cycle 1
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "totenergy" "-9.53151951 0.0002301")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "kinetic" "9.00930862 0.00002106")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "potential" "-18.54082813 0.0000074")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "eeenergy" "-2.11983454 0.0000032")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "ionion" "-12.77566744 0.00000265")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "localecp" "-4.36660098 0.0000081")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "nonlocalecp" "0.72127483 0.0000016")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "mpc" "-1.93675646 0.0000054")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "samples" "9 0.0")
+  # DMC cycle 2
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "totenergy" "-10.56915192 0.0002301")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "kinetic" "14.41364745 0.00002106")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "potential" "-24.98279937 0.0000074")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "eeenergy" "-2.89879008 0.0000032")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "ionion" "-12.77566744 0.00000265")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "localecp" "-15.41389327 0.0000081")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "nonlocalecp" "6.10555142 0.00002153")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "mpc" "-2.61905530 0.0000054")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "samples" "9 0.0")
+  # DMC cycle 3
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "totenergy" "-8.93215447 0.0002301")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "kinetic" "19.70828644 0.00002106")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "potential" "-28.64044091 0.0000074")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "eeenergy" "-1.15369726 0.0000032")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "ionion" "-12.77566744 0.00000265")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "localecp" "-16.18246211 0.00002548")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "nonlocalecp" "1.47138589 0.00001007")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "mpc" "-0.80671598 0.0000054")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "samples" "9 0.0")
+ ELSE()
+  # DMC cycle 1
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "totenergy" "-9.53151951 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "kinetic" "9.00930862 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "potential" "-18.54082813 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "eeenergy" "-2.11983454 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "ionion" "-12.77566744 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "localecp" "-4.36660098 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "nonlocalecp" "0.72127483 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "mpc" "-1.93675646 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "samples" "9 0.0")
+  # DMC cycle 2
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "totenergy" "-10.56915192 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "kinetic" "14.41364745 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "potential" "-24.98279937 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "eeenergy" "-2.89879008 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "ionion" "-12.77566744 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "localecp" "-15.41389327 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "nonlocalecp" "6.10555142 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "mpc" "-2.61905530 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "samples" "9 0.0")
+  # DMC cycle 3
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "totenergy" "-8.93215447 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "kinetic" "19.70828644 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "potential" "-28.64044091 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "eeenergy" "-1.15369726 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "ionion" "-12.77566744 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "localecp" "-16.18246211 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "nonlocalecp" "1.47138589 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "mpc" "-0.80671598 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "samples" "9 0.0")
+ENDIF()
+
+  QMC_RUN_AND_CHECK(deterministic-diamondC_1x1x1_pp-multi_dmc_sdj
+                    "${CMAKE_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
+                    det_qmc_short_vmc_multi_dmc
+                    det_qmc_short_vmc_multi_dmc.in.xml
+                    1 1
+                    TRUE
+                    1 DET_DIAMOND_DMC_MULTI1_SCALARS # DMC cycle 1
+                    2 DET_DIAMOND_DMC_MULTI2_SCALARS # DMC cycle 2
+                    3 DET_DIAMOND_DMC_MULTI3_SCALARS # DMC cycle 3
+                    )
+
+# CUDA references
 ELSE()
  IF(QMC_MIXED_PRECISION)
    LIST(APPEND DET_DIAMOND_SCALARS "totenergy" "-10.55746628 0.00002215")
@@ -838,4 +915,80 @@ ELSE()
                     TRUE
                     1 DET_DIAMOND_DMC_EXCITED_SCALARS # DMC
                     )
+
+IF(QMC_MIXED_PRECISION)
+  # DMC cycle 1
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "totenergy" "-10.07098874 0.0002301")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "kinetic" "16.06910421 0.00002106")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "potential" "-26.14009295 0.0000074")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "eeenergy" "-3.69351123 0.0000032")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "ionion" "-12.77566733 0.00000265")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "localecp" "-7.61944653 0.0000081")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "nonlocalecp" "-2.05146786 0.0000016")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "mpc" "-3.42701255 0.0000054")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "samples" "9 0.0")
+  # DMC cycle 2
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "totenergy" "-10.09232889 0.0002301")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "kinetic" "13.20815760 0.00002106")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "potential" "-23.30048649 0.0000074")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "eeenergy" "-3.99940945 0.0000032")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "ionion" "-12.77566733 0.00000265")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "localecp" "-5.49404385 0.0000081")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "nonlocalecp" "-1.03136586 0.0000016")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "mpc" "-3.79251458 ")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "samples" "9 0.0")
+  # DMC cycle 3
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "totenergy" "-10.50196932 0.0002301")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "kinetic" "12.25912048 0.00002106")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "potential" "-22.76108980 0.0000074")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "eeenergy" "-4.27297792 0.0000032")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "ionion" "-12.77566733 0.00000265")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "localecp" "-4.95181728 0.0000081")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "nonlocalecp" "-0.76062727 0.0000016")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "mpc" "-4.09025506 0.0000054")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "samples" "9 0.0")
+ELSE()
+  # DMC cycle 1
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "totenergy" "-10.07098874 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "kinetic" "16.06910421 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "potential" "-26.14009295 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "eeenergy" "-3.69351123 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "ionion" "-12.77566733 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "localecp" "-7.61944653 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "nonlocalecp" "-2.05146786 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "mpc" "-3.42701255 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "samples" "9 0.0")
+  # DMC cycle 2
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "totenergy" "-10.09232889 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "kinetic" "13.20815760 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "potential" "-23.30048649 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "eeenergy" "-3.99940945 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "ionion" "-12.77566733 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "localecp" "-5.49404385 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "nonlocalecp" "-1.03136586 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "mpc" "-3.79251458 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "samples" "9 0.0")
+  # DMC cycle 3
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "totenergy" "-10.50196932 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "kinetic" "12.25912048 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "potential" "-22.76108980 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "eeenergy" "-4.27297792 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "ionion" "-12.77566733 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "localecp" "-4.95181728 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "nonlocalecp" "-0.76062727 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "mpc" "-4.09025506 0.000001")
+  LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "samples" "9 0.0")
+ENDIF()
+
+  QMC_RUN_AND_CHECK(deterministic-diamondC_1x1x1_pp-multi_dmc_sdj
+                    "${CMAKE_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
+                    det_qmc_short_vmc_multi_dmc
+                    det_qmc_short_vmc_multi_dmc.in.xml
+                    1 1
+                    TRUE
+                    1 DET_DIAMOND_DMC_MULTI1_SCALARS # DMC cycle 1
+                    2 DET_DIAMOND_DMC_MULTI2_SCALARS # DMC cycle 2
+                    3 DET_DIAMOND_DMC_MULTI3_SCALARS # DMC cycle 3
+                    )
+
 ENDIF()
diff --git a/tests/solids/diamondC_1x1x1_pp/det_qmc_short_vmc_multi_dmc.in.xml b/tests/solids/diamondC_1x1x1_pp/det_qmc_short_vmc_multi_dmc.in.xml
new file mode 100644
index 000000000..9d0ff4d6e
--- /dev/null
+++ b/tests/solids/diamondC_1x1x1_pp/det_qmc_short_vmc_multi_dmc.in.xml
@@ -0,0 +1,127 @@
+<?xml version="1.0"?>
+<simulation>
+   <project id="det_qmc_short_vmc_multi_dmc" series="0">
+      <application name="qmcapp" role="molecu" class="serial" version="1.0"/>
+   </project>
+   <random seed="863"/>
+   <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="double">
+            <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>
+         <pairpot name="MPC" type="MPC" source="e" target="e" ecut="60.0" physical="false"/>
+         <!-- <estimator type="flux" name="Flux"/> -->
+      </hamiltonian>
+   </qmcsystem>
+
+   <qmc method="vmc" move="pbyp">
+     <estimator name="LocalEnergy" hdf5="no"/>
+     <parameter name="walkers">    1   </parameter>
+     <parameter name="substeps">  1 </parameter>
+     <parameter name="warmupSteps">  1  </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="dmc" move="pbyp" checkpoint="-1">
+     <estimator name="LocalEnergy" hdf5="no"/>
+     <parameter name="targetwalkers"> 1  </parameter>
+     <parameter name="reconfiguration">   no </parameter>
+     <parameter name="warmupSteps">  3  </parameter>
+     <parameter name="timestep">  0.02 </parameter>
+     <parameter name="steps">   3   </parameter>
+     <parameter name="blocks">  3   </parameter>
+     <parameter name="nonlocalmoves">  no </parameter>
+   </qmc>
+   <qmc method="dmc" move="pbyp" checkpoint="-1">
+     <estimator name="LocalEnergy" hdf5="no"/>
+     <parameter name="targetwalkers"> 1  </parameter>
+     <parameter name="reconfiguration">   no </parameter>
+     <parameter name="warmupSteps">  3  </parameter>
+     <parameter name="timestep">  0.01 </parameter>
+     <parameter name="steps">   3   </parameter>
+     <parameter name="blocks">  3   </parameter>
+     <parameter name="nonlocalmoves">  no </parameter>
+   </qmc>
+   <qmc method="dmc" move="pbyp" checkpoint="-1">
+     <estimator name="LocalEnergy" hdf5="no"/>
+     <parameter name="targetwalkers"> 1  </parameter>
+     <parameter name="reconfiguration">   no </parameter>
+     <parameter name="warmupSteps">  3  </parameter>
+     <parameter name="timestep">  0.005 </parameter>
+     <parameter name="steps">   3   </parameter>
+     <parameter name="blocks">  3   </parameter>
+     <parameter name="nonlocalmoves">  no </parameter>
+   </qmc>
+
+</simulation>