8
#include <libciomr/libciomr.h>
9
#include <libpsio/psio.h>
12
** chkpt_rd_frzcpi(): Reads in the number of frozen doubly occupied molecular orbitals in each irrep.
14
** takes no arguments.
17
** int *frzcpi an array which has an element for each irrep of the
18
** point group of the molecule (n.b. not just the ones
19
** with a non-zero number of basis functions). each
20
** element contains the number of frozen doubly occupied
21
** molecular orbitals for
22
** that irrep. Also, see chkpt_rd_sopi().
25
int *chkpt_rd_frzcpi(void)
30
nirreps = chkpt_rd_nirreps();
31
frzcpi = init_int_array(nirreps);
33
psio_read_entry(PSIF_CHKPT, "::Frozen DOCC per irrep", (char *) frzcpi,
41
** chkpt_wt_frzcpi(): Writes the number of frozen doubly occupied molecular orbitals in each irrep.
43
** \param frzcpi = an array which has an element for each irrep of the
44
** point group of the molecule (n.b. not just the ones
45
** with a non-zero number of basis functions). each
46
** element contains the number of frozen doubly occupied molecular orbitals for
47
** that irrep. Also, see chkpt_rd_sopi().
52
void chkpt_wt_frzcpi(int *frzcpi)
56
nirreps = chkpt_rd_nirreps();
58
psio_write_entry(PSIF_CHKPT, "::Frozen DOCC per irrep", (char *) frzcpi,