now compiles but bug in the calculation of s2

.gitignore

@@ -0,0 +1,4 @@
+*bin/*
+*/obj/*
+*mod.mod*
+irpf90.a

Makefile

@@ -1,6 +1,7 @@
 include ${SLEPC_DIR}/lib/slepc/conf/slepc_common
 #CC=gcc
 #FC = ifort
+CLINKER = mpicc -fPIC  #-wd1572 -O3 -axAVX,SSE4.2 -fno-alias -no-prec-div -no-prec-sqrt -ip
 MAKE = /usr/bin/make
 MKDIR_P = /bin/mkdir -p
 OBJ_DIR := obj
@@ -24,14 +25,29 @@ ${BIN_DIR}:
 directories: ${OBJ_DIR} ${LIB_DIR} ${BIN_DIR}
 
 ${LIB_DIR}/irpf90.a: directories
-	cd ${SRC_DIR} && irpf90 init && $(MAKE) irpf90.a && cp IRPF90_temp/irpf90.a ../${LIB_DIR}
+	cd ${SRC_DIR} && irpf90 init && $(MAKE) irpf90.a && cp irpf90.a ../${LIB_DIR}
 
 ${OBJ_DIR}/read2.o: ${SRC_DIR}/read2.c directories chkopts
 	${CC} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -c -o  $@ $< ${SLEPC_EPS_LIB} 
 
+${OBJ_DIR}/get_s2.o: ${SRC_DIR}/get_s2.c directories chkopts
+	${CC} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -c -o  $@ $< ${SLEPC_EPS_LIB} 
+
+${OBJ_DIR}/get_s2_cyclic.o: ${SRC_DIR}/get_s2_cyclic.c directories chkopts
+	${CC} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -c -o  $@ $< ${SLEPC_EPS_LIB} 
+
+${OBJ_DIR}/get_s2_mov.o: ${SRC_DIR}/get_s2_mov.c directories chkopts
+	${CC} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -c -o  $@ $< ${SLEPC_EPS_LIB} 
+
+${OBJ_DIR}/get_dmat.o: ${SRC_DIR}/get_dmat.c directories chkopts
+	${CC} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -c -o  $@ $< ${SLEPC_EPS_LIB} 
+
+${OBJ_DIR}/get_val_iaa2.o: ${SRC_DIR}/get_val_iaa2.c directories chkopts
+	${CC} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -c -o  $@ $< ${SLEPC_EPS_LIB} 
+
 ${OBJ_DIR}/ex1.o: ${SRC_DIR}/ex1.c
 	-${CC} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -c -o $@ $< ${SLEPC_EPS_LIB}
 
-${BIN_DIR}/ex1: ${OBJ_DIR}/read2.o ${LIB_DIR}/irpf90.a ${OBJ_DIR}/ex1.o ${SRC_DIR}/read2.h ${SRC_DIR}/stimsyr.h chkopts
+${BIN_DIR}/ex1: ${OBJ_DIR}/read2.o ${OBJ_DIR}/get_s2_mov.o ${OBJ_DIR}/get_s2_cyclic.o ${OBJ_DIR}/get_s2.o ${OBJ_DIR}/get_dmat.o ${OBJ_DIR}/get_val_iaa2.o ${LIB_DIR}/irpf90.a ${OBJ_DIR}/ex1.o ${SRC_DIR}/read2.h ${SRC_DIR}/stimsyr.h chkopts
-	    -${CLINKER} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -o ${BIN_DIR}/ex1 ${OBJ_DIR}/ex1.o ${OBJ_DIR}/read2.o ${LIB_DIR}/irpf90.a ${SLEPC_EPS_LIB}# -lifcore -lirc -lcomposerxe_gen_helpers_core_2.3
+	    -${CLINKER} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -o ${BIN_DIR}/ex1 ${OBJ_DIR}/ex1.o ${OBJ_DIR}/read2.o ${OBJ_DIR}/get_s2.o ${OBJ_DIR}/get_s2_mov.o ${OBJ_DIR}/get_s2_cyclic.o ${OBJ_DIR}/get_dmat.o ${OBJ_DIR}/get_val_iaa2.o ${LIB_DIR}/irpf90.a ${SLEPC_EPS_LIB}# -lifcore -lirc -lcomposerxe_gen_helpers_core_2.3
 #    ${RM} ex1.o read2.o

src/.gitignore

@@ -0,0 +1,5 @@
+IRPF90_temp/
+IRPF90_man/
+irpf90.make
+irpf90_entities
+tags

src/get_dmat.h

@@ -6,4 +6,4 @@
 #include <string.h>
 
 void get_1rdm(PetscScalar *, PetscInt *, PetscInt *, int *,  PetscReal *);
-void get_2rdm(PetscScalar *, PetscInt *, PetscInt *, int *,  PetscReal *, double ****);
+void get_2rdm(PetscScalar *valxr, PetscInt *Istart, PetscInt *Iend, int *natom, PetscReal *trace2rdm, double densmat2[*natom][*natom][*natom][*natom]);

src/get_s2.c

@@ -676,7 +676,7 @@ void get_s2(Vec xr, PetscInt *Istart, PetscInt *Iend, PetscScalar *valxr, int *n
 //              if(mpiid==3)printf(" ii = %d norm = %18f %18f 3 = %18f 4 = %18f\n", ii, *norm2, *norm3, *xymat2, *xymat3);
           }
 
-  ierr = PetscTime(&tt2);CHKERRQ(ierr);
+  ierr = PetscTime(&tt2);
 //printf(" norm = %18f weight = %18f weight/N = %18f tmpwe = %18f\n", *norm2, *weight3, *weight3/(*norm2),tmpwe);
 //printf(" norm = %18f %18f xymat = %18f %18f\n", *norm2, *norm3, *xymat2, *xymat3);
 //ierr = PetscPrintf(PETSC_COMM_WORLD," Time used for the s2 loop: %f\n",tt2-tt1);CHKERRQ(ierr);

src/get_s2_cyclic.c

@@ -778,7 +778,7 @@ void get_s2_cyclic(Vec xr, PetscInt *Istart, PetscInt *Iend, PetscScalar *valxr,
 //              if(mpiid==0)printf(" ii = %d xmat3 = %18f xmat4 = %18f diff = %18f\n", ii, xmat3, xmat4, (xmat3-xmat4));
           }
 
-  ierr = PetscTime(&tt2);CHKERRQ(ierr);
+  ierr = PetscTime(&tt2);
 //if(mpiid==0)printf(" norm3 = %18f norm4 = %18f xymat3= %18f xymat4= %18f\n", *norm3, *norm4, *xymat3, *xymat4);
 //ierr = PetscPrintf(PETSC_COMM_WORLD," Time used for the s2 loop: %f\n",tt2-tt1);CHKERRQ(ierr);
 }

src/get_s2_mov.c

@@ -676,7 +676,7 @@ void get_s2_mov(Vec xr, PetscInt *Istart, PetscInt *Iend, PetscScalar *valxr, in
 //              if(mpiid==3)printf(" ii = %d norm = %18f %18f 3 = %18f 4 = %18f\n", ii, *norm2, *norm3, *xymat2, *xymat3);
           }
 
-  ierr = PetscTime(&tt2);CHKERRQ(ierr);
+  ierr = PetscTime(&tt2);
 //printf(" norm = %18f weight = %18f weight/N = %18f tmpwe = %18f\n", *norm2, *weight3, *weight3/(*norm2),tmpwe);
 //printf(" norm = %18f %18f xymat = %18f %18f\n", *norm2, *norm3, *xymat2, *xymat3);
 //ierr = PetscPrintf(PETSC_COMM_WORLD," Time used for the s2 loop: %f\n",tt2-tt1);CHKERRQ(ierr);

src/get_val_iaa2.c

@@ -0,0 +1,34 @@
+#include <stdio.h>
+#include <petsctime.h>
+#include <slepceps.h>
+#include <stdlib.h>
+#include <ctype.h>
+#include <string.h>
+#include "get_val_iaa2.h"
+
+/*
+ * This function gets vector from a different processor
+ * xr           the full vector
+ * iaa2         adresse to get value from
+ * getvaliaa2   the value
+ */
+
+void get_val_iaa2(Vec xr,long int *iaa2,double *getvaliaa2){
+    Vec x; /* initial vector, destination vector */
+    VecScatter scatter; /* scatter context */
+    IS from, to; /* index sets that define the scatter */
+    PetscScalar *values;
+    int idx_from[] = {*iaa2}, idx_to[] = {0}; 
+    VecCreateSeq(   PETSC_COMM_SELF,1,&x);
+    ISCreateGeneral(PETSC_COMM_SELF,1,idx_from,PETSC_COPY_VALUES,&from); 
+    ISCreateGeneral(PETSC_COMM_SELF,1,idx_to,  PETSC_COPY_VALUES,&to); 
+    printf("in get_val");
+    VecScatterCreate(xr,from,x,to,&scatter);
+    VecScatterBegin(scatter,xr,x,INSERT_VALUES,SCATTER_FORWARD); 
+    VecScatterEnd(scatter,xr,x,  INSERT_VALUES,SCATTER_FORWARD); 
+    VecGetArray(x,&values);
+    *getvaliaa2 = values[0];
+    ISDestroy(&from);
+    ISDestroy(&to);
+    VecScatterDestroy(&scatter);
+}

src/get_val_iaa2.h

@@ -0,0 +1,8 @@
+#include <stdio.h>
+#include <petsctime.h>
+#include <slepceps.h>
+#include <stdlib.h>
+#include <ctype.h>
+#include <string.h>
+
+void get_val_iaa2(Vec, long int *, double *);

src/stimsyr.h

@@ -1,3 +1,5 @@
+#include <petscsys.h>
+
 void unit_l1_(
             long int *,
             long int *,
@@ -11,5 +13,8 @@ void unit_l1_(
             long int *,
             long int *,
             long int *,
+            long int *,
+            _Bool *,
+            long int *,
             double *);