Add new tests

.gitignore

@@ -110,6 +110,8 @@ test/test_vmc*/**/pip0.d
 test/test_vmc*/**/randseed.000000
 test/test_vmc*/**/serial.out
 test/test_vmc*/**/mpi_np2.out
+test/test_vmc*/**/serial_yot.out
+test/test_vmc*/**/mpi_np2_yot.out
 test/test_vmc*/**/turborvb.scratch
 test/test_vmc*/**/tmp1
 test/test_vmc*/**/tmp2

test/test_lrdmc/CMakeLists.txt

@@ -7,7 +7,7 @@ foreach( EXECUTABLE IN LISTS EXECUTABLES_S_L
      set( PREFIX "" )
      add_test_dependency_tree(
       NAME "Test LRDMC run (${EXECUTABLE})"
-	  COMMAND ${BASH_EXECUTABLE} cm.test1.sh $<TARGET_FILE:${EXECUTABLE}> $<TARGET_FILE:readf> NA serial.out out_true.o REFERENCE_fortXXI 6 ${PREFIX}
+	  COMMAND ${BASH_EXECUTABLE} cm.test1.sh $<TARGET_FILE:${EXECUTABLE}> $<TARGET_FILE:readf> NA datasfn.d serial.out out_true.o REFERENCE_fortXXI 6 ${PREFIX}
       WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
       DEPENDENCY_TREE ${PARENT_DIR}
       )
@@ -16,11 +16,31 @@ foreach( EXECUTABLE IN LISTS EXECUTABLES_S_L
      set( PREFIX "mpirun -np 2" )
      add_test_dependency_tree(
       NAME "Test LRDMC run (${EXECUTABLE})"
-	  COMMAND ${BASH_EXECUTABLE} cm.test1.sh $<TARGET_FILE:${EXECUTABLE}> $<TARGET_FILE:readf> NA mpi_np2.out out_true_mpi_np2.o REFERENCE_fortXXI_mpi_np2 6 "${PREFIX}"
+	  COMMAND ${BASH_EXECUTABLE} cm.test1.sh $<TARGET_FILE:${EXECUTABLE}> $<TARGET_FILE:readf> NA datasfn.d mpi_np2.out out_true_mpi_np2.o REFERENCE_fortXXI_mpi_np2 6 "${PREFIX}"
       WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
       DEPENDENCY_TREE ${PARENT_DIR}
       )
   endif()
+  if( ${EXT_GPU} )
+      if( ${EXECUTABLE} MATCHES ".*-serial" )
+         set( PREFIX "" )
+         add_test_dependency_tree(
+          NAME "Test LRDMC run, forcing yet_ontarget (${EXECUTABLE})"
+	      COMMAND ${BASH_EXECUTABLE} cm.test1.sh $<TARGET_FILE:${EXECUTABLE}> $<TARGET_FILE:readf> NA datasfn_yot.d serial.out out_true.o REFERENCE_fortXXI 6 ${PREFIX}
+          WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
+          DEPENDENCY_TREE ${PARENT_DIR}
+          )
+      endif()
+      if( ${EXECUTABLE} MATCHES ".*-mpi" )
+         set( PREFIX "mpirun -np 2" )
+         add_test_dependency_tree(
+          NAME "Test LRDMC run, forcing yet_ontarget (${EXECUTABLE})"
+	      COMMAND ${BASH_EXECUTABLE} cm.test1.sh $<TARGET_FILE:${EXECUTABLE}> $<TARGET_FILE:readf> NA datasfn_yot.d mpi_np2.out out_true_mpi_np2.o REFERENCE_fortXXI_mpi_np2 6 "${PREFIX}"
+          WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
+          DEPENDENCY_TREE ${PARENT_DIR}
+          )
+      endif()
+  endif()
   endif()
 
   if( ${EXECUTABLE} MATCHES testad*)

test/test_lrdmc/cm.test1.sh

@@ -5,12 +5,13 @@ if [[ $# -gt 0 ]]; then
 	TURBORVB=$1
 	READF=$2
 	FORCEFN=$3
-	OUT=$4
-	TRUEOUT=$5
-	REF_FORT21=$6
-	ROUND_OFF=$7
-        if [[ $# -gt 7 ]]; then
-		PREFIX=$8
+	IN=$4
+	OUT=$5
+	TRUEOUT=$6
+	REF_FORT21=$7
+	ROUND_OFF=$8
+        if [[ $# -gt 8 ]]; then
+		PREFIX=$9
 	else
 		PREFIX=""
 	fi
@@ -25,7 +26,7 @@ fi
 
 echo " LRDMC without 3-4body  TEST " 
 echo " dir=test_lrdmc" 
-$PREFIX $TURBORVB < datasfn.d > $OUT
+$PREFIX $TURBORVB < $IN > $OUT
 [ $? -eq 0 ] && echo " Run without non-zero exit code" || exit 1
 
 echo "  Calculate local energies:'0 1 1 1' | readf.x" 

test/test_lrdmc/datasfn_yot.d

@@ -0,0 +1,34 @@
+&simulation
+itestr4=-6        ! LRDMC option 
+ngen=10         ! Number of branching 
+nscra=5         !Recomputing by scratch determinant each nscra accepted moves
+nw=64             ! Number of walkers 
+iseedr=536473883  ! Initial random number 
+kappar=6.d0
+ksq=0.5d0
+!yesfast=0
+max_target=0
+/
+&pseudo 
+nintpsa=6        ! 6 points integration pseudo
+npsamax=1       ! Max number of atoms closer than 2 rc (pseudo core radius).
+/
+&dmclrdmc
+tbra=0.1d0      ! DMC time between consecutive branching 
+etry=-5.42d0    ! Guess of the energy
+plat(2)=1.2d0   ! eta in LRDMC eta = 1 + O(a^2) 
+plat(1)=-0.16d0
+alat=0.25d0     ! lattice space a 
+parcutg=0       ! Standard LRDMC
+alat2=2.64575131106459d0
+iesrandoma=.false.
+yes_fastbranch=.true.
+/        
+&readio 
+wherescratch='old'
+/
+&parameters
+epsbas=1d-7
+ieser=1         ! Energy 
+isfix=1         ! Variance 
+/

test/test_lrdmc_tilted/CMakeLists.txt

@@ -7,7 +7,7 @@ foreach( EXECUTABLE IN LISTS EXECUTABLES_S_L
      set( PREFIX "" )
      add_test_dependency_tree(
       NAME "Test LRDMC TILTED run (${EXECUTABLE})"
-	  COMMAND ${BASH_EXECUTABLE} cm.test1.sh $<TARGET_FILE:${EXECUTABLE}> $<TARGET_FILE:readf> NA serial.out out_true.o REFERENCE_fortXXI 6 ${PREFIX}
+	    COMMAND ${BASH_EXECUTABLE} cm.test1.sh $<TARGET_FILE:${EXECUTABLE}> $<TARGET_FILE:readf> NA datasfn.d serial.out out_true.o REFERENCE_fortXXI 6 ${PREFIX}
       WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
       DEPENDENCY_TREE ${PARENT_DIR}
       )
@@ -16,11 +16,31 @@ foreach( EXECUTABLE IN LISTS EXECUTABLES_S_L
      set( PREFIX "mpirun -np 2" )
      add_test_dependency_tree(
       NAME "Test LRDMC TILTED run (${EXECUTABLE})"
-	  COMMAND ${BASH_EXECUTABLE} cm.test1.sh $<TARGET_FILE:${EXECUTABLE}> $<TARGET_FILE:readf> NA mpi_np2.out out_true_mpi_np2.o REFERENCE_fortXXI_mpi_np2 6 "${PREFIX}"
+	    COMMAND ${BASH_EXECUTABLE} cm.test1.sh $<TARGET_FILE:${EXECUTABLE}> $<TARGET_FILE:readf> NA datasfn.d mpi_np2.out out_true_mpi_np2.o REFERENCE_fortXXI_mpi_np2 6 "${PREFIX}"
       WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
       DEPENDENCY_TREE ${PARENT_DIR}
       )
   endif()
+  if( ${EXT_GPU} )
+      if( ${EXECUTABLE} MATCHES ".*-serial" )
+         set( PREFIX "" )
+         add_test_dependency_tree(
+          NAME "Test LRDMC TILTED run, forcing yes_ontarget (${EXECUTABLE})"
+	        COMMAND ${BASH_EXECUTABLE} cm.test1.sh $<TARGET_FILE:${EXECUTABLE}> $<TARGET_FILE:readf> NA datasfn_yot.d serial.out out_true.o REFERENCE_fortXXI 6 ${PREFIX}
+          WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
+          DEPENDENCY_TREE ${PARENT_DIR}
+          )
+      endif()
+      if( ${EXECUTABLE} MATCHES ".*-mpi" )
+         set( PREFIX "mpirun -np 2" )
+         add_test_dependency_tree(
+          NAME "Test LRDMC TILTED run, forcing yes_ontarget (${EXECUTABLE})"
+	        COMMAND ${BASH_EXECUTABLE} cm.test1.sh $<TARGET_FILE:${EXECUTABLE}> $<TARGET_FILE:readf> NA datasfn_yot.d mpi_np2.out out_true_mpi_np2.o REFERENCE_fortXXI_mpi_np2 6 "${PREFIX}"
+          WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
+          DEPENDENCY_TREE ${PARENT_DIR}
+          )
+      endif()
+  endif()
   endif()
 
 endforeach()

test/test_lrdmc_tilted/cm.test1.sh

@@ -5,12 +5,13 @@ if [[ $# -gt 0 ]]; then
 	TURBORVB=$1
 	READF=$2
 	FORCEFN=$3
-	OUT=$4
-	TRUEOUT=$5
-	REF_FORT21=$6
-	ROUND_OFF=$7
-        if [[ $# -gt 7 ]]; then
-		PREFIX=$8
+	IN=$4
+	OUT=$5
+	TRUEOUT=$6
+	REF_FORT21=$7
+	ROUND_OFF=$8
+        if [[ $# -gt 8 ]]; then
+		PREFIX=$9
 	else
 		PREFIX=""
 	fi
@@ -25,7 +26,7 @@ fi
 
 echo " LRDMC PBC TILTED TEST " 
 echo " dir=test_lrdmc_tilted" 
-$PREFIX $TURBORVB < datasfn.d > $OUT
+$PREFIX $TURBORVB < $IN > $OUT
 [ $? -eq 0 ] && echo " Run with non-zero exit code" || exit 1
 
 echo "  Calculate local energies:'0 1 1 1' | readf.x" 

test/test_lrdmc_tilted/datasfn_yot.d

@@ -0,0 +1,39 @@
+&simulation
+itestr4=-6        ! LRDMC option 
+ngen=10         ! Number of branching 
+nscra=5         !Recomputing by scratch determinant each nscra accepted moves
+nw=8             ! Number of walkers 
+iseedr=536473883  ! Initial random number 
+kappar=6.d0
+ksq=0.5d0
+membig=.false.
+membigcpu=.false.
+!yesfast=0
+yes_sparse_choose=.false.
+yes_sparse=.true.
+max_target=0
+/
+&pseudo 
+nintpsa=6        ! 6 points integration pseudo
+!npsamax=1       ! Max number of atoms closer than 2 rc (pseudo core radius).
+/
+&dmclrdmc
+tbra=0.01d0      ! DMC time between consecutive branching 
+etry=-5.42d0    ! Guess of the energy
+plat(1)=-0.16d0
+plat(2)=1.2d0   ! eta in LRDMC eta = 1 + O(a^2) 
+alat=0.25d0     ! lattice space a 
+parcutg=0       ! Standard LRDMC
+alat2=2.64575131106459d0
+iesrandoma=.false.
+yes_fastbranch=.false.
+/        
+&readio 
+wherescratch='old'
+/
+&parameters
+epsbas=1.d-6
+ieser=1         ! Energy 
+isfix=1         ! Variance 
+yes_scemama=.false.
+/

test/test_vmc/CMakeLists.txt

@@ -7,7 +7,14 @@ foreach( EXECUTABLE IN LISTS EXECUTABLES_S_L
      set( PREFIX "" )
      add_test_dependency_tree(
       NAME "Test VMC run (${EXECUTABLE})"
-      COMMAND ${BASH_EXECUTABLE} cm.test1.sh $<TARGET_FILE:${EXECUTABLE}> $<TARGET_FILE:readf> NA serial.out NA out_true.o NA REFERENCE_fortXXI NA 6 ${PREFIX}
+      COMMAND ${BASH_EXECUTABLE} cm.test1.sh TURBORVB=$<TARGET_FILE:${EXECUTABLE}> 
+                                             READF=$<TARGET_FILE:readf> 
+                                             INPUT_TURBORVB=datasvmc.d
+                                             OUTPUT_TURBORVB=serial.out
+                                             OUTPUT_REF=out_true.o
+                                             FORT21_REF=REFERENCE_fortXXI
+                                             ROUND_OFF=6
+                                             EXECUTE_PREFIX=${PREFIX}
       WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
       DEPENDENCY_TREE ${PARENT_DIR}
       )
@@ -16,17 +23,58 @@ foreach( EXECUTABLE IN LISTS EXECUTABLES_S_L
      set( PREFIX "mpirun -np 2" )
      add_test_dependency_tree(
       NAME "Test VMC run (${EXECUTABLE})"
-      COMMAND ${BASH_EXECUTABLE} cm.test1.sh $<TARGET_FILE:${EXECUTABLE}> $<TARGET_FILE:readf> NA mpi_np2.out NA out_true_mpi_np2.o NA REFERENCE_fortXXI_mpi_np2 NA 6 "${PREFIX}"
+      COMMAND ${BASH_EXECUTABLE} cm.test1.sh TURBORVB=$<TARGET_FILE:${EXECUTABLE}>
+                                             READF=$<TARGET_FILE:readf>
+                                             INPUT_TURBORVB=datasvmc.d
+                                             OUTPUT_TURBORVB=mpi_np2.out
+                                             OUTPUT_REF=out_true_mpi_np2.o
+                                             FORT21_REF=REFERENCE_fortXXI_mpi_np2
+                                             ROUND_OFF=6
+                                             EXECUTE_PREFIX=${PREFIX}
       WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
       DEPENDENCY_TREE ${PARENT_DIR}
       )
   endif()
+  if( ${EXT_GPU} )
+      if( ${EXECUTABLE} MATCHES ".*-serial" )
+         set( PREFIX "" )
+         add_test_dependency_tree(
+          NAME "Test VMC run, forcing yes_ontarget (${EXECUTABLE})"
+          COMMAND ${BASH_EXECUTABLE} cm.test1.sh TURBORVB=$<TARGET_FILE:${EXECUTABLE}> 
+                                                 READF=$<TARGET_FILE:readf> 
+                                                 INPUT_TURBORVB=datasvmc_yot.d
+                                                 OUTPUT_TURBORVB=serial_yot.out
+                                                 OUTPUT_REF=out_true.o
+                                                 FORT21_REF=REFERENCE_fortXXI
+                                                 ROUND_OFF=6
+                                                 EXECUTE_PREFIX=${PREFIX}
+          WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
+          DEPENDENCY_TREE ${PARENT_DIR}
+          )
+      endif()
+      if( ${EXECUTABLE} MATCHES ".*-mpi" )
+         set( PREFIX "mpirun -np 2" )
+         add_test_dependency_tree(
+          NAME "Test VMC run, forcing yes_ontarget (${EXECUTABLE})"
+          COMMAND ${BASH_EXECUTABLE} cm.test1.sh TURBORVB=$<TARGET_FILE:${EXECUTABLE}>
+                                                 READF=$<TARGET_FILE:readf>
+                                                 INPUT_TURBORVB=datasvmc_yot.d
+                                                 OUTPUT_TURBORVB=mpi_np2_yot.out
+                                                 OUTPUT_REF=out_true_mpi_np2.o
+                                                 FORT21_REF=REFERENCE_fortXXI_mpi_np2
+                                                 ROUND_OFF=6
+                                                 EXECUTE_PREFIX=${PREFIX}
+          WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
+          DEPENDENCY_TREE ${PARENT_DIR}
+          )
+      endif()
+  endif()
   endif()
 
   if( ${EXECUTABLE} MATCHES testad*)
     add_test_dependency_tree(
     	NAME "Test VMC (AD) run"
-    	COMMAND ${BASH_EXECUTABLE} cm.test2.sh $<TARGET_FILE:testad>
+    	COMMAND ${BASH_EXECUTABLE} cm.test_ad.sh $<TARGET_FILE:testad>
         WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
         DEPENDENCY_TREE ${PARENT_DIR}
       )

test/test_vmc/cm.test1.sh

@@ -1,24 +1,36 @@
 #!/bin/bash
 set -euo pipefail
 
+# Set default values
+TURBORVB=turborvb-serial.x
+READF=readf.x
+FORCEVMC=NA
+INPUT_TURBORVB=datas.input
+OUTPUT_TURBORVB=out
+OUTPUT_FORCEVMC=out_forcevmc
+OUTPUT_REF=out_true
+OUTPUT_FORCEVMC_REF=out_forcevmc_true
+FORT21_REF=fort.21_true
+FORCEVMC_REF=force_vmc_true
+ROUND_OFF=6
+EXECUTE_PREFIX=""
+
 if [[ $# -gt 0 ]]; then
-	TURBORVB=$1
-	READF=$2
-	FORCEVMC=$3
-	OUT=$4
-	OUT_FORCEVMC=$5
-	TRUEOUT=$6
-	TRUEOUT_FORCEMVC=$7
-	REF_FORT21=$8
-	REF_FORCEVMC=$9
-	ROUND_OFF=${10}
-        if [[ $# -gt 10 ]]; then
-		PREFIX=${11}
-	else
-		PREFIX=""
-	fi
+  for ARG in "$@"; do
+    if [[ $ARG =~ ^([^=]+)=([^\']*)$ ]]; then
+
+      KEY="${BASH_REMATCH[1]}"
+      VALUE="${BASH_REMATCH[2]}"
+
+      eval "${KEY}='${VALUE}'"
+    else
+      echo "Uknown argument ${ARG}"
+      echo "Parameters has to be in key value pairs: $0 [key1=value1] [key2=value2] ..."
+      exit 1
+    fi
+  done
 else
-	source ../settings.sh
+  source ../settings.sh
 fi
 
 if [ ! -f "$TURBORVB" ]; then
@@ -29,22 +41,22 @@ fi
 #cd vmc
 echo " VMC and VMC forces TEST " 
 echo " dir=test_vmc" 
-$PREFIX $TURBORVB < datasvmc.d > $OUT
+$EXECUTE_PREFIX $TURBORVB < $INPUT_TURBORVB > $OUTPUT_TURBORVB
 [ $? -eq 0 ] && echo " Run without non-zero exit code" || exit 1
 
 #check energies
 echo "  Calculate local energies:'0 1 1 1' | readf.x" 
 echo "0 1 1 1" | $READF >& /dev/null
 
-if [ $(grep -c ERR $OUT) -gt 0 ]; then
+if [ $(grep -c ERR $OUTPUT_TURBORVB) -gt 0 ]; then
   echo "    Errors in output:"
-  echo `grep ERR $OUT`
+  echo `grep ERR $OUTPUT_TURBORVB`
   exit 1
 fi
 
 echo "    Rounds off values in fort.21 < 10**-${ROUND_OFF}".
 cat fort.21 | awk -v ROUND_OFF=${ROUND_OFF} '{printf("%.*f  %.*f  %.*f\n", ROUND_OFF, $1, ROUND_OFF, $2, ROUND_OFF, $3)}' > fort.21_roundoff
-cat ${REF_FORT21} | awk -v ROUND_OFF=${ROUND_OFF} '{printf("%.*f  %.*f  %.*f\n", ROUND_OFF, $1, ROUND_OFF, $2, ROUND_OFF, $3)}' > REFERENCE_fortXXI_roundoff
+cat ${FORT21_REF} | awk -v ROUND_OFF=${ROUND_OFF} '{printf("%.*f  %.*f  %.*f\n", ROUND_OFF, $1, ROUND_OFF, $2, ROUND_OFF, $3)}' > REFERENCE_fortXXI_roundoff
 
 #diff fort.21
 echo "    Compares fort.21_roundoff and REFERENCE_fortXXI_roundoff."