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/*!
\file lagr.c
\ingroup (CHKPT)
*/
#include <stdio.h>
#include <stdlib.h>
#include "chkpt.h"
#include <libciomr/libciomr.h>
#include <psifiles.h>
#include <libpsio/psio.h>
/*!
** chkpt_rd_lagr(): Reads in the MO lagrangian matrix for RHF/ROHF.
**
** takes no arguments.
**
** returns:
** double **lagr a matrix nmo by nmo.
**
** \ingroup(CHKPT)
*/
double **chkpt_rd_lagr(void)
{
int nmo;
double **lagr;
nmo = chkpt_rd_nmo();
lagr = block_matrix(nmo,nmo);
psio_read_entry(PSIF_CHKPT, "::MO Lagrangian", (char *) lagr[0],
nmo*nmo*sizeof(double));
return lagr;
}
/*!
** chkpt_wt_lagr(): Writes the MO lagrangian matrix for RHF/ROHF.
**
** \param lagr = Lagrangian matrix with dimensions nmo by nmo.
**
** returns: none
** \ingroup(CHKPT)
*/
void chkpt_wt_lagr(double **lagr)
{
int nmo;
nmo = chkpt_rd_nmo();
psio_write_entry(PSIF_CHKPT, "::MO Lagrangian", (char *) lagr[0],
nmo*nmo*sizeof(double));
}
/*!
** chkpt_rd_alpha_lagr(): Reads in the alpha MO lagrangian matrix for UHF.
**
** takes no arguments.
**
** returns:
** double **lagr a matrix nmo by nmo.
** \ingroup(CHKPT)
*/
double **chkpt_rd_alpha_lagr(void)
{
int nmo;
double **lagr;
nmo = chkpt_rd_nmo();
lagr = block_matrix(nmo,nmo);
psio_read_entry(PSIF_CHKPT, "::Alpha MO Lagrangian", (char *) lagr[0],
nmo*nmo*sizeof(double));
return lagr;
}
/*!
** chkpt_wt_alpha_lagr(): Writes the alpha MO lagrangian matrix for UHF.
**
** \param lagr = Lagrangian matrix of size nmo by nmo.
**
** returns: none
** \ingroup(CHKPT)
*/
void chkpt_wt_alpha_lagr(double **lagr)
{
int nmo;
nmo = chkpt_rd_nmo();
psio_write_entry(PSIF_CHKPT, "::Alpha MO Lagrangian", (char *) lagr[0],
nmo*nmo*sizeof(double));
}
/*!
** chkpt_rd_beta_lagr(): Reads in the beta MO lagrangian matrix for UHF.
**
** takes no arguments.
**
** returns:
** double **lagr a matrix nmo by nmo.
** \ingroup (CHKPT)
*/
double **chkpt_rd_beta_lagr(void)
{
int nmo;
double **lagr;
nmo = chkpt_rd_nmo();
lagr = block_matrix(nmo,nmo);
psio_read_entry(PSIF_CHKPT, "::Beta MO Lagrangian", (char *) lagr[0],
nmo*nmo*sizeof(double));
return lagr;
}
/*!
** chkpt_wt_beta_lagr(): Writes the beta MO lagrangian matrix for UHF.
**
** \param lagr = Lagrangian matrix of size nmo by nmo.
**
** returns: none
** \ingroup (CHKPT)
*/
void chkpt_wt_beta_lagr(double **lagr)
{
int nmo;
nmo = chkpt_rd_nmo();
psio_write_entry(PSIF_CHKPT, "::Beta MO Lagrangian", (char *) lagr[0],
nmo*nmo*sizeof(double));
}
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