9
#include <libpsio/psio.hpp>
11
#include <libchkpt/chkpt.h>
13
#include <libchkpt/chkpt.hpp>
17
double **Chkpt::rd_lagr(void)
22
keyword = build_keyword("MO Lagrangian");
26
lagr = matrix<double>(nmo,nmo);
28
psio->read_entry(PSIF_CHKPT, keyword, (char *) lagr[0],
29
nmo*nmo*sizeof(double));
35
void Chkpt::wt_lagr(double **lagr)
39
keyword = build_keyword("MO Lagrangian");
43
psio->write_entry(PSIF_CHKPT, keyword, (char *) lagr[0],
44
nmo*nmo*sizeof(double));
49
double **Chkpt::rd_alpha_lagr(void)
54
keyword = build_keyword("Alpha MO Lagrangian");
58
lagr = matrix<double>(nmo,nmo);
60
psio->read_entry(PSIF_CHKPT, keyword, (char *) lagr[0],
61
nmo*nmo*sizeof(double));
67
void Chkpt::wt_alpha_lagr(double **lagr)
71
keyword = build_keyword("Alpha MO Lagrangian");
75
psio->write_entry(PSIF_CHKPT, keyword, (char *) lagr[0],
76
nmo*nmo*sizeof(double));
81
double **Chkpt::rd_beta_lagr(void)
86
keyword = build_keyword("Beta MO Lagrangian");
90
lagr = matrix<double>(nmo,nmo);
92
psio->read_entry(PSIF_CHKPT, keyword, (char *) lagr[0],
93
nmo*nmo*sizeof(double));
99
void Chkpt::wt_beta_lagr(double **lagr)
103
keyword = build_keyword("Beta MO Lagrangian");
107
psio->write_entry(PSIF_CHKPT, keyword, (char *) lagr[0],
108
nmo*nmo*sizeof(double));
115
** chkpt_rd_lagr(): Reads in the MO lagrangian matrix for RHF/ROHF.
120
** double **lagr, a matrix nmo by nmo.
124
double **chkpt_rd_lagr(void)
127
lagr = _default_chkpt_lib_->rd_lagr();
133
** chkpt_wt_lagr(): Writes the MO lagrangian matrix for RHF/ROHF.
135
** \param lagr = Lagrangian matrix with dimensions nmo by nmo.
140
void chkpt_wt_lagr(double **lagr)
142
_default_chkpt_lib_->wt_lagr(lagr);
146
** chkpt_rd_alpha_lagr(): Reads in the alpha MO lagrangian matrix for UHF.
151
** double **lagr, a matrix nmo by nmo.
154
double **chkpt_rd_alpha_lagr(void)
157
lagr = _default_chkpt_lib_->rd_alpha_lagr();
162
** chkpt_wt_alpha_lagr(): Writes the alpha MO lagrangian matrix for UHF.
164
** \param lagr = Lagrangian matrix of size nmo by nmo.
169
void chkpt_wt_alpha_lagr(double **lagr)
171
_default_chkpt_lib_->wt_alpha_lagr(lagr);
176
** chkpt_rd_beta_lagr(): Reads in the beta MO lagrangian matrix for UHF.
178
** takes no arguments.
181
** double **lagr a matrix nmo by nmo.
184
double **chkpt_rd_beta_lagr(void)
187
lagr = _default_chkpt_lib_->rd_beta_lagr();
192
** chkpt_wt_beta_lagr(): Writes the beta MO lagrangian matrix for UHF.
194
** \param lagr = Lagrangian matrix of size nmo by nmo.
199
void chkpt_wt_beta_lagr(double **lagr)
201
_default_chkpt_lib_->wt_beta_lagr(lagr);