add_core_ROHF.cc

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#include <stdio.h>
#include <libciomr/libciomr.h>
#include <libiwl/iwl.h>
#include "MOInfo.h"
#include "Params.h"
#include "Frozen.h"
#define EXTERN
#include "globals.h"

namespace psi { namespace ccdensity {

void add_core_ROHF(struct iwlbuf *OutBuf)
{
  int p,q,m,n;
  int nmo, nfzv, nfzc;
  double value;

  nmo = moinfo.nmo;
  nfzv = moinfo.nfzv;
  nfzc = moinfo.nfzc;

  for(p=nfzc; p < (nmo - nfzv); p++) {
      for(q=nfzc; q < (nmo - nfzv); q++) {
          value = moinfo.opdm[p][q];
          for(m=0; m < nfzc; m++) {
              
              iwl_buf_wrt_val(OutBuf, p, q, m, m,value,0,outfile,0);
              iwl_buf_wrt_val(OutBuf, p, m, m, q,-0.5*value,0,outfile,0);
              
            }
        }
    }
}


}} // namespace psi::ccdensity

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