mirror of
https://github.com/LCPQ/DEHam
synced 2024-07-30 09:04:19 +02:00
Added bigger examples and improved notebook functions.
This commit is contained in:
parent
6a456a13ba
commit
0f145b9641
@ -11,7 +11,7 @@ false
|
||||
1.0,-1.0,0.0000
|
||||
-1.00,0.0,0.00
|
||||
0.0,0.0,0.0,0.0
|
||||
2
|
||||
12
|
||||
1
|
||||
1
|
||||
1
|
||||
|
30
examples/tJ_4x5.inp
Normal file
30
examples/tJ_4x5.inp
Normal file
@ -0,0 +1,30 @@
|
||||
20
|
||||
26
|
||||
4
|
||||
1
|
||||
0
|
||||
false
|
||||
1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20
|
||||
2, 3, 4, 1, 6, 7, 8, 5, 10, 11, 12, 9, 14, 15, 16, 13, 18, 19, 20, 17, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 1, 2, 3, 4
|
||||
1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1
|
||||
1.0,-1.0,0.00
|
||||
1.0,-1.0,0.00
|
||||
-1.000,0.0,0.00
|
||||
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
||||
2
|
||||
1
|
||||
1
|
||||
1
|
||||
1
|
||||
1
|
||||
1
|
||||
1
|
||||
1
|
||||
1
|
||||
1
|
||||
1
|
||||
1
|
||||
1
|
||||
0
|
||||
0
|
||||
0
|
30
examples/tJ_4x6.inp
Normal file
30
examples/tJ_4x6.inp
Normal file
@ -0,0 +1,30 @@
|
||||
24
|
||||
7
|
||||
4
|
||||
1
|
||||
0
|
||||
false
|
||||
1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24
|
||||
2, 3, 4, 1, 6, 7, 8, 5, 10, 11, 12, 9, 14, 15, 16, 13, 18, 19, 20, 17, 22, 23, 24, 21, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 1, 2, 3, 4
|
||||
1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1
|
||||
1.0,-1.0,0.00
|
||||
1.0,-1.0,0.00
|
||||
-1.000,0.0,0.00
|
||||
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
|
||||
2
|
||||
1
|
||||
1
|
||||
1
|
||||
1
|
||||
1
|
||||
1
|
||||
1
|
||||
1
|
||||
1
|
||||
1
|
||||
1
|
||||
1
|
||||
1
|
||||
0
|
||||
0
|
||||
0
|
@ -11,7 +11,7 @@ false
|
||||
1.0,-1.0,0.0000
|
||||
-1.00,0.0,0.00
|
||||
1.0,1.0,1.0,1.0
|
||||
12
|
||||
120
|
||||
1
|
||||
1
|
||||
1
|
||||
|
@ -74,10 +74,10 @@
|
||||
nt2= 3
|
||||
nt1 4
|
||||
nt2= 3 nbeta= 1
|
||||
Time used to build the matrix: 0.007798
|
||||
time = 0.007798 mpiid = 0
|
||||
Time used to assemble the matrix: 0.000026
|
||||
Time used: 0.000336
|
||||
Time used to build the matrix: 0.009882
|
||||
time = 0.009882 mpiid = 0
|
||||
Time used to assemble the matrix: 0.000258
|
||||
Time used: 0.004857
|
||||
Number of iterations of the method: 1
|
||||
Solution method: krylovschur
|
||||
|
||||
|
File diff suppressed because one or more lines are too long
20
src/ex1.c
20
src/ex1.c
@ -35,20 +35,24 @@ int main(int argc,char **argv)
|
||||
PetscLogDouble t1,t2,tt1,tt2;
|
||||
PetscErrorCode ierr;
|
||||
int mpiid;
|
||||
SlepcInitialize(&argc,&argv,(char*)0,NULL);
|
||||
MPI_Comm_rank(MPI_COMM_WORLD,&mpiid);
|
||||
|
||||
char const* const fileName = argv[1];
|
||||
FILE* file = fopen(fileName, "r");
|
||||
Data getdata;
|
||||
PetscInt nlocal;
|
||||
//PetscInt nlocal;
|
||||
|
||||
/* gather the input data */
|
||||
if(mpiid==0)printf("Reading data\n");
|
||||
Data_new(file, &getdata);
|
||||
getdata.n = get_ntot(getdata.FAM1, getdata.natom, getdata.isz, getdata.ntrou, getdata.fix_trou1, getdata.fix_trou2);
|
||||
if(mpiid==0)printf("Done reading data\n");
|
||||
|
||||
nlocal = getdata.n/getdata.npar;
|
||||
//nlocal = getdata.n/getdata.npar;
|
||||
|
||||
PetscScalar *valxr;
|
||||
PetscInt indxr[nlocal];
|
||||
//PetscInt indxr[nlocal];
|
||||
char filename[PETSC_MAX_PATH_LEN]="FIL666";
|
||||
PetscViewer viewer;
|
||||
PetscBool ishermitian;
|
||||
@ -77,7 +81,7 @@ int main(int argc,char **argv)
|
||||
PetscReal trace2rdm=0.0;
|
||||
PetscReal trace2rdmfin=0.0;
|
||||
IS from, to; /* index sets that define the scatter */
|
||||
PetscInt idx_to[nlocal], idx_from[nlocal];
|
||||
//PetscInt idx_to[nlocal], idx_from[nlocal];
|
||||
PetscScalar *values;
|
||||
int ndim=(getdata.natom/2)*((getdata.natom/2)-1)/2;
|
||||
double a, b, c;
|
||||
@ -85,16 +89,16 @@ int main(int argc,char **argv)
|
||||
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));
|
||||
//double densmat2[getdata.natom][getdata.natom][getdata.natom][getdata.natom];
|
||||
//memset(densmat2, 0, sizeof(densmat2));
|
||||
|
||||
SlepcInitialize(&argc,&argv,(char*)0,NULL);
|
||||
if(mpiid==0)printf("Initializing Slepc vars\n");
|
||||
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);
|
||||
if(mpiid==0)printf("Done Initializing Slepc\n");
|
||||
|
||||
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);
|
||||
|
Loading…
Reference in New Issue
Block a user