DEHam/src/get_dmat.h

#include <stdio.h>
#include <petsctime.h>
#include <slepceps.h>
#include <stdlib.h>
#include <ctype.h>
#include <string.h>

void get_1rdm(PetscScalar *, PetscInt *, PetscInt *, int *,  PetscReal *, const int natomax);
void get_2rdm(PetscScalar *valxr, PetscInt *Istart, PetscInt *Iend, int *natom, PetscReal *trace2rdm, double densmat2[*natom][*natom][*natom][*natom], const int natomax);
updating code to the current local version, it might not compile atm. Many new features added: 1. getting S2 values 2. possibility of setting position of hole 3. possibility of setting Sbox 4. three Sbox definitions at once 5. Doing only FAM1 or the full set of states 6. efficiency improvements 2018-01-27 12:41:48 +01:00			`#include <stdio.h>`
			`#include <petsctime.h>`
			`#include <slepceps.h>`
			`#include <stdlib.h>`
			`#include <ctype.h>`
			`#include <string.h>`

looks like now it works for natom > 16 2018-01-29 00:10:47 +01:00			`void get_1rdm(PetscScalar , PetscInt , PetscInt , int , PetscReal *, const int natomax);`
			`void get_2rdm(PetscScalar valxr, PetscInt Istart, PetscInt Iend, int natom, PetscReal trace2rdm, double densmat2[natom][natom][natom][*natom], const int natomax);`