Combined commit including all necessary changes to make the code IBM-…

…XL compilable as well as changes related to the usage as force calculation for molecular dynamics. There is still polish needed to make it ready for master.

.gitignore

@@ -63,6 +63,8 @@ source/*.o
 source/*.mod
 HswfQMC*
 source/HswfQMC*
+*.x
+*/*.x
 lapack_lib
 <<<<<<< HEAD
 source/makefile.users_settings*

pilot-HswfQMC.sh

@@ -323,8 +323,10 @@ complete -F _pilot-HswfQMC.sh pilot-HswfQMC.sh" >> ~/.${FILE_TO_SET}
          \rm -r -f markuspline/
          git clone https://github.com/francesco086/markuspline
 			cd markuspline/
-         ${FF} -c -O3 module_markuspline.f90 -L${pilot_PATH}/${LAPACK_FOLDER} -llapack${HswfQMC_NAME} -lblas${HswfQMC_NAME}
-         ar rcv libmarkuspline.a *.o
+         #${FF} -c -O3 module_markuspline.f90 -L${pilot_PATH}/${LAPACK_FOLDER} -llapack${HswfQMC_NAME} -lblas${HswfQMC_NAME}
+	 cp ../source/module_markuspline_XL.f90 module_markuspline.f90
+         ${FF} -c -O3 -qstrict -qarch=qp -qtune=qp -qsimd=auto -qessl -qmaxmem=-1 -qfree=f90 -qport=mod module_markuspline.f90 -L${LAPACK_LIB} -L/bgsys/local/lib -llapack -lesslbg
+	 ar rcv libmarkuspline.a *.o
          ranlib libmarkuspline.a
          mv libmarkuspline.a libmarkuspline${HswfQMC_NAME}.a
 			cd $CURRENT_PATH

source/Makefile

@@ -10,7 +10,7 @@ USERNAME:=$(shell whoami)
 IDENTIFIER:=$(USERNAME)@$(COMPUTER)
 
 #set the flags for the compiler 
-FFLAGS=-O3
+FFLAGS=-O5 -qstrict -qarch=qp -qtune=qp -qsimd=noauto -qessl -qmaxmem=-1 -qfree=f90 -qport=mod
 #standard: append _exe to the executable name
 EXEC1=$(EXEC2)_exe
 
@@ -65,9 +65,9 @@ endif
 # dei vari moduli)
 OBJECTS=main.o module_dft.o module_dati_fisici.o module_dati_mc.o module_dnfH.o module_stati_eccitati.o module_generic_tools.o module_lattice.o module_VMC.o module_estimatori.o module_momenta.o module_calcola_accettazione.o module_funzione_onda.o module_walkers.o module_variational_opt.o module_variational_calculations.o module_grad_lapl_psi.o module_fermi_k.o
 
-
 # crea tutti gli oggetti e li linka correttamente con le librerie; scrivere "make"
 all: $(OBJECTS)
+#	$(FC) $(FFLAGS) -o $(EXEC) $(OBJECTS) -I/homea/hpb01/hpb015/HswfQMC/markuspline -L/homea/hpb01/hpb015/HswfQMC/markuspline -lmarkusplineHswfQMC -L$(LAPACK_LIB) -L/bgsys/local/lib -lblas -llapack -lesslbg
 	$(FC) $(FFLAGS) $(LDFLAGS) -o $(EXEC) $(OBJECTS) $(LIBS)
 
 # rimuove tutti gli oggetti e moduli creati lasciando solo i sorgenti; "make clean"
@@ -115,7 +115,7 @@ module_dnfH.o: module_dati_fisici.o module_fermi_k.o module_walkers.o module_dnf
 	$(FC) $(FFLAGS) -c module_dnfH.f90 
 
 module_funzione_onda.o: module_dft.o module_momenta.o module_generic_tools.o module_dati_mc.o module_dati_fisici.o module_dnfH.o module_walkers.o module_funzione_onda.f90
-	$(FC) $(FFLAGS) $(LDFLAGS) -c module_funzione_onda.f90 $(LIBS)
+	$(FC) $(FFLAGS) $(LDFLAGS) -c module_funzione_onda.f90
 
 module_momenta.o: module_dati_fisici.o module_dati_mc.o module_fermi_k.o module_momenta.f90
 	$(FC) $(FFLAGS) -c module_momenta.f90 

source/main.f90

@@ -19,7 +19,7 @@ PROGRAM main
 			OPEN (UNIT=7, FILE='output.d', STATUS='OLD', POSITION='APPEND')
 			IF (mpi_myrank==0) THEN
 				PRINT * , 'Esisteva giá un file output.d, proseguo.'
-				IF (flag_output) WRITE (7, *), 'Esisteva giá un file output.d, proseguo.'
+				IF (flag_output) WRITE (7, *) 'Esisteva giá un file output.d, proseguo.'
 			END IF
 		ELSE IF (mpi_myrank==0) THEN
 			OPEN (UNIT=7, FILE='output.d', STATUS='NEW')
@@ -57,12 +57,12 @@ PROGRAM main
 		delta_t=time2-time1
 		CALL MPI_REDUCE(delta_t,t_sum,1,MPI_REAL,MPI_SUM,0,MPI_COMM_WORLD,mpi_ierr)
 		IF (mpi_myrank==0) THEN
-			PRINT *, 
+			PRINT *, ""
 			PRINT '(A39,F10.1,A6)' , '< < < TEMPO EFFETTIVO CAMPIONAMENTO = ', t_sum, ' > > >'
-			IF (flag_output) WRITE (7, '(A39,F10.1,A6)'), &
+			IF (flag_output) WRITE (7, '(A39,F10.1,A6)') &
 			  '< < < TEMPO EFFETTIVO CAMPIONAMENTO = ', t_sum, ' > > >'
 			PRINT '(1X,A19,E12.5,A6)' , '< < < EFFICIENZA = ', 1./(t_sum*variance_efficiency), ' > > >'
-			IF (flag_output) WRITE (7, '(1X,A19,E12.5,A6)'), &
+			IF (flag_output) WRITE (7, '(1X,A19,E12.5,A6)') &
 			  '< < < EFFICIENZA = ', 1./(t_sum*variance_efficiency), ' > > >'
 		END IF
    CASE('q-e_gen')

source/makefile.users_settings

@@ -46,3 +46,24 @@ ifeq ($(IDENTIFIER),[email protected])
         FC=mpif90
 endif
 
+ifeq ($(IDENTIFIER),[email protected])
+        EXEC=$(EXEC1)
+        LIBS=-lmarkusplineHswfQMC -llapack -lesslbg
+        LDFLAGS=-L$(LAPACK_LIB) -L/bgsys/local/lib -I/homea/hpb01/hpb015/HswfQMC/markuspline -L/homea/hpb01/hpb015/HswfQMC/markuspline
+        FC=mpixlf2003_r
+endif
+
+ifeq ($(IDENTIFIER),[email protected])
+        EXEC=$(EXEC1)
+        LIBS=-lmarkusplineHswfQMC -llapack -lesslbg
+        LDFLAGS=-L$(LAPACK_LIB) -L/bgsys/local/lib -I/homea/hpb01/hpb015/HswfQMC/markuspline -L/homea/hpb01/hpb015/HswfQMC/markuspline
+        FC=mpixlf2003_r
+endif
+
+ifeq ($(IDENTIFIER),[email protected])
+        EXEC=$(EXEC1)
+        LIBS=-lmarkusplineHswfQMC -llapack -lesslbg
+        LDFLAGS=-L$(LAPACK_LIB) -L/bgsys/local/lib -I/homea/hpb01/hpb015/HswfQMC/markuspline -L/homea/hpb01/hpb015/HswfQMC/markuspline
+        FC=mpixlf2003_r
+endif
+