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DEHam
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looks like its working with 1 proc

This commit is contained in:
vijay gopal chilkuri 2016-12-21 19:09:11 +01:00
parent 04acb8af41
commit 934b7494e0
1 changed files with 23 additions and 10 deletions
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33
src/ex1.c
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@ -29,6 +29,7 @@ int main(int argc,char **argv)
int ideter[natomax];
int ideter2[natomax];
PetscScalar densmat[4][4]={0.0};
PetscScalar densmatfin[4][4]={0.0};
PetscScalar trace;
char const* const fileName = argv[1];
@ -57,6 +58,11 @@ int main(int argc,char **argv)
PetscReal xymatfin=0.0;
PetscReal XS = 0.0;
int kko,kok,kkio;
Vec xiaa2; /* initial vector, destination vector */
VecScatter scatter; /* scatter context */
IS from, to; /* index sets that define the scatter */
PetscScalar *values;
int idx_from[] = {0}, idx_to[] = {0};
SlepcInitialize(&argc,&argv,(char*)0,NULL);
ierr = PetscPrintf(PETSC_COMM_WORLD,"\n1-D t-J Eigenproblem, n=%D\n\n",getdata.n);CHKERRQ(ierr);
@ -353,10 +359,11 @@ int main(int argc,char **argv)
* Calculating the one-particle density matrix
*/
for(ii=Istart;ii<=Iend;ii+=1){
for(kko=0;kko<=3;kko++){
for(kok=0;kok<=3;kok++){
for(ii=Istart;ii<=Iend;ii+=1){
iii = ii+1;
getdet_(&iii,ideter);
@ -369,21 +376,23 @@ int main(int argc,char **argv)
ideter2[kko]=3;
adr_(ideter2, &iaa2);
iaa2 = iaa2 - 1;
Vec xiaa2; /* 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};
/* get value from other processor */
idx_from[0] = iaa2;
IS from, to; /* index sets that define the scatter */
VecCreateSeq(PETSC_COMM_SELF,1,&xiaa2);
ISCreateGeneral(PETSC_COMM_SELF,1,idx_from,PETSC_COPY_VALUES,&from);
ISCreateGeneral(PETSC_COMM_SELF,1,idx_to, PETSC_COPY_VALUES,&to);
VecScatterCreate(xr,from,xiaa2,to,&scatter);
VecScatterBegin(scatter,xr,xiaa2,INSERT_VALUES,SCATTER_FORWARD);
VecScatterEnd(scatter,xr,xiaa2, INSERT_VALUES,SCATTER_FORWARD);
VecScatterEnd (scatter,xr,xiaa2,INSERT_VALUES,SCATTER_FORWARD);
VecGetArray(xiaa2,&values);
ISDestroy(&from);
ISDestroy(&to);
VecScatterDestroy(&scatter);
/* value stored in values */
densmat[kko][kok]=densmat[kko][kok]+valxr[ii]*values[0];
if(1)printf("id = %d iaa2 = %d valxr = %18f\n", mpiid, iaa2, values[0]);
}
@ -392,19 +401,23 @@ int main(int argc,char **argv)
densmat[kko][kko]=densmat[kko][kko]+valxr[ii]*valxr[ii];
}
}
}
}
printf("mpiid = %d ii = %d kko = %d kok = %d\n", mpiid, ii, kko, kok);
}
printf("done----done");
trace = 0.0;
MPI_Reduce(densmat, densmatfin, 16, MPI_DOUBLE, MPI_SUM, 0, PETSC_COMM_WORLD);
if(!mpiid){
for(kko=0;kko<=3;kko++){
trace = trace + densmat[kko][kko];
trace = trace + densmatfin[kko][kko];
}
for(kko=0;kko<=3;kko++){
for(kok=0;kok<=3;kok++){
densmat[kko][kok]=0.0;
densmatfin[kko][kok]=0.0;
}
}
}