transqt.cc File Reference

Integral Transformation Program. More...

#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include <string.h>
#include <libipv1/ip_lib.h>
#include <libciomr/libciomr.h>
#include <libpsio/psio.h>
#include <libchkpt/chkpt.h>
#include <libiwl/iwl.h>
#include <libqt/qt.h>
#include <libdpd/dpd.h>
#include <psifiles.h>
#include "globals.h"

Go to the source code of this file.

Namespaces
namespace	psi
namespace	psi::transqt2
Functions
void	psi::transqt2::init_io (int argc, char *argv[])
void	psi::transqt2::title (void)
void	psi::transqt2::get_params ()
void	psi::transqt2::get_moinfo (void)
void	psi::transqt2::cleanup (void)
void	psi::transqt2::exit_io (void)
int **	psi::transqt2::cacheprep_rhf (int level, int *cachefiles)
void	psi::transqt2::cachedone_rhf (int **cachelist)
int	psi::transqt2::file_build_presort (dpdfile4 *File, int inputfile, double tolerance, long int memoryb, int keep, int fzc, double *D_a, double *D_b, double *fock_a, double *fock_b, int ref)
void	psi::transqt2::transtwo_rhf (void)
void	psi::transqt2::transtwo_uhf (void)
void	psi::transqt2::transone (int m, int n, double *input, double *output, double **C, int nc, int *order)
	main (int argc, char *argv[])
char *	gprgid (void)
	The obligatory gprgid function.

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Detailed Description

Integral Transformation Program.

A program to transform one- and two-electron integrals from the symmetry-orbital basis to the molecular-orbital basis.

This code replaces the original transqt code developed initially in 1995 by TDC, CDS, and JTF. This version is designed to take advantage of libdpd's ability to handle easily four-index quantities, including symmetry. This version requires significantly less disk space (ca. 1/2) than the original code, and is often much faster because of its reduced I/O requirements.

This version of the code can do RHF, ROHF, and UHF transformations that are compatible with all the coupled cluster codes, including frozen orbitals.

Remaining tasks to achieve full replacement of transqt: (1) Add reordering arrays needed for DETCI and SCF DERTYPE=2. (DONE) (2) Add partial transforms for MP2 and MP2-R12. (Still needed?) (3) Replace the backtransformation. (I want to do this with symmetry, though, so there's no hurry here.)

TDC, 7/06 (last updated 2/08)

Definition in file /transqt.cc.

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Function Documentation

char* gprgid

(

void

)

The obligatory gprgid function.

Returns:

program ID

Definition at line 322 of file /transqt.cc.

References gprgid().

Referenced by gprgid().

{ char *gprgid(void) { char *prgid = "TRANSQT"; return (prgid); } }

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