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DEHam/src/ex1.c

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#include <petsctime.h>
#include <petscvec.h>
#include "read2.h"
#include "stimsyr.h"
#include "get_s2.h"
#include "get_ntot.h"
#undef __FUNCT__
#define __FUNCT__ "main"
void solvequad(double *a, double *b, double *c, double *res){
*res = -*b/(2.0*(*a)) + sqrt((*b)*(*b) - 4.0*(*a)*(*c))/(2.0*(*a));
}
int main(int argc,char **argv)
{
Mat A; /* problem matrix */
EPS eps; /* eigenproblem solver context */
EPSType type;
PetscReal error,tol,re,im;
PetscReal norm=0.0;
PetscReal norm2=0.0;
PetscReal norm3=0.0;
PetscReal norm4=0.0;
PetscReal normfin=0.0;
PetscReal normfin2=0.0;
PetscReal normfin3=0.0;
PetscReal normfin4=0.0;
const int natomax=900;
PetscScalar kr,ki,value[natomax];
Vec xr,xi;
PetscInt i,Istart,Iend,col[natomax],maxit,its,nconv,countcol;
PetscInt nev, ncv, mpd;
PetscLogDouble t1,t2,tt1,tt2;
PetscErrorCode ierr;
int mpiid;
char const* const fileName = argv[1];
FILE* file = fopen(fileName, "r");
Data getdata;
PetscInt nlocal;
/* gather the input data */
Data_new(file, &getdata);
getdata.n = get_ntot(getdata.FAM1, getdata.natom, getdata.isz, getdata.ntrou, getdata.fix_trou1, getdata.fix_trou2);
nlocal = getdata.n/getdata.npar;
PetscScalar *valxr;
PetscInt indxr[nlocal];
char filename[PETSC_MAX_PATH_LEN]="FIL666";
PetscViewer viewer;
PetscBool ishermitian;
PetscInt kk,ll,mm,nn,iii2,iiii;
PetscInt ii;
long int iii;
long int tcountcol2,tcol[natomax],tcountcol[getdata.nnz];
double val[natomax];
PetscReal xymat=0.0;
PetscReal xymat2=0.0;
PetscReal xymat3=0.0;
PetscReal xymat4=0.0;
PetscReal xymatfin=0.0;
PetscReal xymatfin2=0.0;
PetscReal xymatfin3=0.0;
PetscReal xymatfin4=0.0;
PetscReal weight3fin = 0.0;
PetscReal XS = 0.0;
PetscReal XS2 = 0.0;
PetscReal XS3 = 0.0;
PetscReal XS4 = 0.0;
PetscReal W3 = 0.0;
PetscReal weight3 = 0.0;
PetscReal trace1rdm=0.0;
PetscReal trace1rdmfin=0.0;
PetscReal trace2rdm=0.0;
PetscReal trace2rdmfin=0.0;
IS from, to; /* index sets that define the scatter */
PetscInt idx_to[nlocal], idx_from[nlocal];
PetscScalar *values;
int ndim=(getdata.natom/2)*((getdata.natom/2)-1)/2;
double a, b, c;
double gamma_p = 0.0, gamma_m = 0.0;
double gamma_pfin = 0.0, gamma_mfin = 0.0;
double nel, s2dens;
double nelfin, s2densfin;
double densmat2[getdata.natom][getdata.natom][getdata.natom][getdata.natom];
memset(densmat2, 0, sizeof(densmat2));
SlepcInitialize(&argc,&argv,(char*)0,NULL);
ierr = PetscPrintf(PETSC_COMM_WORLD,"\n1-D t-J Eigenproblem, n=%D\n\n",getdata.n);CHKERRQ(ierr);
ierr = MatCreate(PETSC_COMM_WORLD,&A);CHKERRQ(ierr);
ierr = MatCreateAIJ(PETSC_COMM_WORLD,PETSC_DECIDE,PETSC_DECIDE,getdata.n,getdata.n,10*getdata.natom,NULL,10*getdata.natom,NULL,&A);CHKERRQ(ierr);
ierr = MatMPIAIJSetPreallocation(A,10*getdata.natom,NULL,10*getdata.natom,NULL);CHKERRQ(ierr);
MPI_Comm_rank(MPI_COMM_WORLD,&mpiid);
ierr = MatGetOwnershipRange(A,&Istart,&Iend);CHKERRQ(ierr);
ierr = PetscTime(&tt1);CHKERRQ(ierr);
ierr = PetscPrintf(PETSC_COMM_WORLD," start: %d end: %d \n",Istart, Iend);CHKERRQ(ierr);
for (i=Istart; i<Iend; i+=getdata.nnz) {
tcountcol2=0;
for(kk=0;kk<getdata.nnz;kk++){
tcountcol[kk]=0;
}
iii=i+1;
unit_l1_(
getdata.l1,
getdata.l2,
getdata.ktyp,
&iii,
&getdata.nnz,
getdata.xjjxy,
getdata.xjjz ,
getdata.xtt ,
getdata.E ,
tcountcol,
&getdata.ntrou,
&getdata.isz,
&getdata.fix_trou1,
&getdata.fix_trou2,
&getdata.FAM1,
&mpiid,
tcol,
val);
// if(i%getdata.npar == 0 && mpiid==0){
// ierr = PetscPrintf(PETSC_COMM_WORLD," i: %d \n",i);CHKERRQ(ierr);
// }
for(ll=0;ll<getdata.nnz;ll++){
// printf("%d) ll=%d countcol=%d\n",i,ll,tcountcol[ll]+1);
for(kk=0;kk<tcountcol[ll]+1;kk++){
value[kk] = val[kk+tcountcol2];
col[kk] = tcol[kk+tcountcol2]-1;
// printf("%d) kk=%d col=%d val=%1.4f\n",i,kk,col[kk],value[kk]);
}
for(kk=tcountcol2+tcountcol[ll]+1;kk<natomax;kk++){
value[kk] = 0.0;
col[kk] = 0;
}
tcountcol2=tcountcol2 + tcountcol[ll]+1;
countcol=tcountcol[ll]+1;
iii2=i+ll;
ierr = MatSetValues(A,1,&iii2,countcol,col,value,INSERT_VALUES);CHKERRQ(ierr);
}
}
ierr = PetscTime(&tt2);CHKERRQ(ierr);
ierr = PetscPrintf(PETSC_COMM_WORLD," Time used to build the matrix: %f\n",tt2-tt1);CHKERRQ(ierr);
printf("time = %f mpiid = %d \n",tt2-tt1, mpiid);
ierr = PetscTime(&tt1);CHKERRQ(ierr);
ierr = MatAssemblyBegin(A,MAT_FINAL_ASSEMBLY);CHKERRQ(ierr);
ierr = MatAssemblyEnd(A,MAT_FINAL_ASSEMBLY);CHKERRQ(ierr);
ierr = PetscTime(&tt2);CHKERRQ(ierr);
ierr = PetscPrintf(PETSC_COMM_WORLD," Time used to assemble the matrix: %f\n",tt2-tt1);CHKERRQ(ierr);
ierr = MatCreateVecs(A,NULL,&xr);CHKERRQ(ierr);
ierr = MatCreateVecs(A,NULL,&xi);CHKERRQ(ierr);
ierr = EPSCreate(PETSC_COMM_WORLD,&eps);CHKERRQ(ierr);
ierr = EPSSetOperators(eps,A,NULL);CHKERRQ(ierr);
ierr = EPSSetProblemType(eps,EPS_HEP);CHKERRQ(ierr);
ierr = EPSSetWhichEigenpairs(eps,EPS_SMALLEST_REAL);CHKERRQ(ierr);
ierr = EPSSetFromOptions(eps);CHKERRQ(ierr);
tol = 1.e-9;
maxit = 10000000;
ierr = EPSSetTolerances(eps,tol,maxit);CHKERRQ(ierr);
ncv = 10;
mpd = 10;
nev = getdata.nroots;
ierr = EPSSetDimensions(eps,nev,PETSC_DECIDE,PETSC_DECIDE);CHKERRQ(ierr);
ierr = PetscTime(&t1);CHKERRQ(ierr);
ierr = EPSSolve(eps);CHKERRQ(ierr);
ierr = PetscTime(&t2);CHKERRQ(ierr);
ierr = PetscPrintf(PETSC_COMM_WORLD," Time used: %f\n",t2-t1);CHKERRQ(ierr);
ierr = EPSGetIterationNumber(eps,&its);CHKERRQ(ierr);
ierr = PetscPrintf(PETSC_COMM_WORLD," Number of iterations of the method: %D\n",its);CHKERRQ(ierr);
ierr = EPSGetType(eps,&type);CHKERRQ(ierr);
ierr = PetscPrintf(PETSC_COMM_WORLD," Solution method: %s\n\n",type);CHKERRQ(ierr);
ierr = EPSGetDimensions(eps,&nev,NULL,NULL);CHKERRQ(ierr);
ierr = PetscPrintf(PETSC_COMM_WORLD," Number of converged eigenvalues: %D\n",nev);CHKERRQ(ierr);
ierr = EPSGetTolerances(eps,&tol,&maxit);CHKERRQ(ierr);
ierr = PetscPrintf(PETSC_COMM_WORLD," Stopping condition: tol=%.4g, maxit=%D\n",(double)tol,maxit);CHKERRQ(ierr);
ierr = EPSGetConverged(eps,&nconv);CHKERRQ(ierr);
//ierr = EPSPrintSolution(eps,NULL);CHKERRQ(ierr);
/*
Save eigenvectors, if == ested
*/
EPSGetConverged(eps,&nconv);
if (getdata.print_wf) {
PetscViewerASCIIOpen(PETSC_COMM_WORLD,filename,&viewer);
PetscViewerSetFormat(viewer,PETSC_VIEWER_ASCII_MATLAB);
PetscViewerSetFormat(viewer,PETSC_VIEWER_ASCII_SYMMODU);
EPSIsHermitian(eps,&ishermitian);
for (i=0;i<nev;i++) {
EPSGetEigenvector(eps,i,xr,xi);
VecView(xr,viewer);
#if !defined(PETSC_USE_COMPLEX)
if (!ishermitian) { VecView(xi,viewer); }
#endif
}
PetscViewerDestroy(&viewer);
}
/*
* now analyzing the eigenvector
*/
if (nconv>0) {
ierr = PetscPrintf(PETSC_COMM_WORLD,
" k ||Ax-kx||/||kx|| <S>\n"
" ----------------- ----------------- ------------------\n");CHKERRQ(ierr);
for(i=0;i<nev;i++){
/*
Get converged eigenpairs: i-th eigenvalue is stored in kr (real part) and
ki (imaginary part)
*/
Vec vec2;
VecScatter scatter; /* scatter context */
ierr = EPSGetEigenpair(eps,i,&kr,&ki,xr,xi);CHKERRQ(ierr);
xymat = 0.0;
xymat2 = 0.0;
xymat3 = 0.0;
xymat4 = 0.0;
weight3 = 0.0;
norm = 0.0;
norm2 = 0.0;
norm3 = 0.0;
norm4 = 0.0;
// ierr = PetscTime(&tt1);CHKERRQ(ierr);
// ierr = VecGetArray(xr, &valxr);CHKERRQ(ierr);
VecScatterCreateToAll(xr,&scatter,&vec2);
VecScatterBegin(scatter,xr,vec2,INSERT_VALUES,SCATTER_FORWARD);
VecScatterEnd(scatter,xr,vec2,INSERT_VALUES,SCATTER_FORWARD);
ierr = VecGetArray(vec2,&values);CHKERRQ(ierr);
get_s2(xr, &Istart, &Iend, values, &getdata.natom, &norm, &norm2, &norm3, &norm4, &xymat, &xymat2, &xymat3, &xymat4, &weight3,
&getdata.s21a1, &getdata.s21a2, &getdata.s21b1, &getdata.s21b2, &getdata.s22a1, &getdata.s22a2,
&getdata.s22b1, &getdata.s22b2, &getdata.s23a1, &getdata.s23a2,
&getdata.s23b1, &getdata.s23b2, &getdata.postrou, natomax);
// get_s2_cyclic(xr, &Istart, &Iend, values, &getdata.natom, &norm, &norm2, &norm3, &norm4, &xymat, &xymat2, &xymat3, &xymat4,
// &getdata.s21a1, &getdata.s21a2, &getdata.s21b1, &getdata.s21b2, &getdata.s22a1, &getdata.s22a2,
// &getdata.s22b1, &getdata.s22b2, &getdata.s23a1, &getdata.s23a2,
// &getdata.s23b1, &getdata.s23b2, &getdata.postrou, natomax);
// get_1rdm(values, &Istart, &Iend, &getdata.natom, &trace1rdm, natomax);
// get_2rdm(values, &Istart, &Iend, &getdata.natom, &trace2rdm, densmat2, natomax);
// analyse_(valxr, (Iend-Istart), &Istart, &Iend, &xymat, &norm);
VecRestoreArray(vec2,&values);
ierr = VecRestoreArray(xr, &valxr);CHKERRQ(ierr);
MPI_Reduce(&xymat, &xymatfin, 1, MPI_DOUBLE, MPI_SUM, 0, PETSC_COMM_WORLD);
MPI_Reduce(&xymat2, &xymatfin2, 1, MPI_DOUBLE, MPI_SUM, 0, PETSC_COMM_WORLD);
MPI_Reduce(&xymat3, &xymatfin3, 1, MPI_DOUBLE, MPI_SUM, 0, PETSC_COMM_WORLD);
MPI_Reduce(&xymat4, &xymatfin4, 1, MPI_DOUBLE, MPI_SUM, 0, PETSC_COMM_WORLD);
MPI_Reduce(&weight3, &weight3fin, 1, MPI_DOUBLE, MPI_SUM, 0, PETSC_COMM_WORLD);
MPI_Reduce(&norm, &normfin, 1, MPI_DOUBLE, MPI_SUM, 0, PETSC_COMM_WORLD);
MPI_Reduce(&norm2, &normfin2, 1, MPI_DOUBLE, MPI_SUM, 0, PETSC_COMM_WORLD);
MPI_Reduce(&norm3, &normfin3, 1, MPI_DOUBLE, MPI_SUM, 0, PETSC_COMM_WORLD);
MPI_Reduce(&norm4, &normfin4, 1, MPI_DOUBLE, MPI_SUM, 0, PETSC_COMM_WORLD);
// MPI_Reduce(&trace1rdm, &trace1rdmfin, 1, MPI_DOUBLE, MPI_SUM, 0, PETSC_COMM_WORLD);
// printf("done calc densmat\n");
// for(ll=0;ll<getdata.natom/2;ll++){
// for(kk=0;kk<getdata.natom/2;kk++){
// gamma_p = gamma_p + 0.5*(densmat2[ll][kk][kk][ll] + densmat2[ll][kk][ll][kk]);
// gamma_m = gamma_m + 0.5*(densmat2[ll][kk][kk][ll] - densmat2[ll][kk][ll][kk]);
// }
// }
// MPI_Reduce(&trace2rdm, &trace2rdmfin, 1, MPI_DOUBLE, MPI_SUM, 0, PETSC_COMM_WORLD);
// MPI_Reduce(&gamma_p, &gamma_pfin, 1, MPI_DOUBLE, MPI_SUM, 0, PETSC_COMM_WORLD);
// MPI_Reduce(&gamma_m, &gamma_mfin, 1, MPI_DOUBLE, MPI_SUM, 0, PETSC_COMM_WORLD);
// if(mpiid==0){
// for(kk=0;kk<getdata.natom;kk++){
// for(ll=0;ll<getdata.natom;ll++){
// for(mm=0;mm<getdata.natom;mm++){
// for(nn=0;nn<getdata.natom;nn++){
//// printf("%d\t%d\t%d\t%d\t%18f\n",kk,ll,mm,nn,densmat2[kk][ll][mm][nn]);
// }
// }
// }
// }
// /* calc nel */
// a=1.0;
// b=-1.0;
// c=-2.0*(gamma_mfin + gamma_pfin);
// printf("\n gp= %18f gm= %18f a=%18f b=%18f c=%18f\n", gamma_pfin, gamma_mfin, a, b, c);
// nel = -b/(2.0*(a)) + sqrt((b)*(b) - 4.0*(a)*(c))/(2.0*(a));
//// solvequad(&a, &b, &c, &nel);
//
// /* calc s^2 */
// a=1.0;
// b=1.0;
// c=-1.0*((gamma_mfin - gamma_pfin) - nel*(nel - 4.0)/4.0);
// s2dens = -b/(2.0*(a)) + sqrt((b)*(b) - 4.0*(a)*(c))/(2.0*(a));
//// solvequad(&a, &b, &c, &s2dens);
// printf("\n mpiid = %d # trace = %18f nel = %18f s2dens = %18f\n", mpiid, trace2rdmfin, nel, s2dens);
// }
if(!mpiid){
XS=(1.0/2.0)*(-1.0+sqrt(1.0+(4.0*xymatfin/normfin)));
// XS2=(1.0/2.0)*(-1.0+sqrt(1.0+(4.0*xymatfin2/normfin2)));
// XS3=(1.0/2.0)*(-1.0+sqrt(1.0+(4.0*xymatfin3/normfin3)));
XS2=(1.0/2.0)*(-1.0+sqrt(1.0+(4.0*xymatfin2)));
XS3=(1.0/2.0)*(-1.0+sqrt(1.0+(4.0*xymatfin3)));
XS4=(1.0/2.0)*(-1.0+sqrt(1.0+(4.0*xymatfin4/normfin4)));
XS4=(1.0/2.0)*(-1.0+sqrt(1.0+(4.0*xymatfin4/normfin4)));
W3=weight3fin/normfin2;
// W3=weight3fin;
}
xymatfin = 0.0;
normfin = 0.0;
/*
* Compute the relative error associated to each eigenpair
*/
ierr = EPSComputeError(eps,i,EPS_ERROR_RELATIVE,&error);CHKERRQ(ierr);
#if defined(PETSC_USE_COMPLEX)
re = PetscRealPart(kr);
im = PetscImaginaryPart(kr);
#else
re = kr;
im = ki;
#endif
if (im!=0.0) {
ierr = PetscPrintf(PETSC_COMM_WORLD," %14f%+14fi %12g\n",(double)re,(double)im,(double)error);CHKERRQ(ierr);
} else {
ierr = PetscPrintf(PETSC_COMM_WORLD," %18f %12g %18f %18f %18f %18f\n",(double)re,(double)error,(double)XS,(double)XS2,(double)XS3, (double)W3);CHKERRQ(ierr);
}
VecScatterDestroy(&scatter);
VecDestroy(&vec2);
}
ierr = PetscPrintf(PETSC_COMM_WORLD,"\n");CHKERRQ(ierr);
}
ierr = EPSDestroy(&eps);CHKERRQ(ierr);
ierr = MatDestroy(&A);CHKERRQ(ierr);
ierr = VecDestroy(&xr);CHKERRQ(ierr);
ierr = VecDestroy(&xi);CHKERRQ(ierr);
ierr = SlepcFinalize();
return 0;
}
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