mirror of
https://github.com/LCPQ/DEHam
synced 2024-06-27 23:52:14 +02:00
3278aabfeb
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
146 lines
4.4 KiB
C
146 lines
4.4 KiB
C
#include <stdio.h>
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#include <petsctime.h>
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#include <slepceps.h>
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#include <stdlib.h>
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#include <ctype.h>
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#include <string.h>
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#include "get_dmat.h"
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/*
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*---------------------------------------
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* One particle density matrix
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*----------------------------------------
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*
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* The One particle density matrix
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* Input
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* =====
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* valxr = The full vector
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* Istart = Local starting id
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* Iend = Local ending id
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* natom = number of sites
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* Output
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* =====
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* trace = trace
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*/
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void get_1rdm(PetscScalar *valxr, PetscInt *Istart, PetscInt *Iend, int *natom, PetscReal *trace1rdm){
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const int natomax=700;
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long int ideter[natomax];
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long int ideter2[natomax];
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int kko,kok,kkio;
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long int ii;
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PetscInt iiii;
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long int iii;
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long int iaa2, iaa;
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int ndim=(*natom)*(*natom)/8-(*natom)/2;
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double densmat[ndim][ndim];
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memset(densmat, 0, sizeof(densmat[0][0]) * ndim * ndim);
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for(kko=0;kko<(*natom/2);kko++){
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for(kok=0;kok<(*natom/2);kok++){
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for(ii=*Istart;ii<*Iend;ii++) {
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iii = ii + 1;
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iiii = ii;
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getdet_(&iii, ideter);
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for(kkio=0;kkio<=*natom-1;kkio++){
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ideter2[kkio]=ideter[kkio];
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}
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if(ideter[kko] != 3){
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if(ideter[kok] == 3){
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ideter2[kok]=ideter[kko];
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ideter2[kko]=3;
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adr_(ideter2, &iaa2);
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densmat[kko][kok]=densmat[kko][kok]+valxr[iiii]*valxr[iaa2];
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}
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}
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if(kko == kok && ideter[kko] != 3){
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densmat[kko][kko]=densmat[kko][kko]+valxr[iiii]*valxr[iiii];
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}
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}
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if(kko == kok){
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*trace1rdm+=densmat[kko][kko];
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}
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}
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}
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} /** END **/
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/*
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*
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*----------------------------------------
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* two particle density matrix
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*----------------------------------------
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* Input
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* =====
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* valxr = The full vector
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* Istart = Local starting id
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* Iend = Local ending id
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* Output
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* =====
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* trace = trace
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*/
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void get_2rdm(PetscScalar *valxr, PetscInt *Istart, PetscInt *Iend, int *natom, PetscReal *trace2rdm, double densmat2[*natom][*natom][*natom][*natom]){
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const int natomax=700;
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long int ideter[natomax];
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long int ideter2[natomax];
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int kko,kok,kkio;
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int mmo,mom,mmio;
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long int ii;
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PetscInt iiii;
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long int iii;
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long int iaa2, iaa;
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long int nrow=-1, ncol=-1;
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//int ndim=(*natom/2)*((*natom/2)-1)/2;
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//double densmat2[ndim][ndim];
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//memset(densmat2, 0, sizeof(densmat2[0][0]) * ndim * ndim);
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for(kko=0;kko<(*natom/2);kko++){
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for(kok=0;kok<(*natom/2);kok++){
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nrow=nrow+1;
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ncol=-1;
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for(mmo=0;mmo<(*natom/2);mmo++){
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for(mom=0;mom<(*natom/2);mom++){
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ncol=ncol+1;
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for(ii=*Istart;ii<*Iend;ii++) {
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iii = ii + 1;
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iiii = ii;
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getdet_(&iii, ideter);
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for(kkio=0;kkio<=*natom-1;kkio++){
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ideter2[kkio]=ideter[kkio];
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}
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if(ideter[kko] == 3 && ideter[kok] == 3 && kko != kok && mmo != mom){
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ideter2[kko]=ideter[mmo];
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ideter2[mmo]=3;
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ideter2[kok]=ideter[mom];
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ideter2[mom]=3;
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adr_(ideter2, &iaa2);
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densmat2[kko][kok][mmo][mom]=densmat2[kko][kok][mmo][mom]+valxr[iiii]*valxr[iaa2];
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}
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if(kko == mmo && kok == mom && ideter[kko]==3 && ideter[kok]==3 && kko != kok){
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densmat2[kko][kok][mmo][mom]=densmat2[kko][kok][mmo][mom]+valxr[iiii]*valxr[iiii];
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}
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}
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printf("%d\t%d\t%d\t%d\t%18f\n",kko,kok,mmo,mom,densmat2[kko][kok][mmo][mom]);
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if(kko == mmo && kok == mom)*trace2rdm+=densmat2[kko][kok][mmo][mom];
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}
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}
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}
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}
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} /** END **/
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