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Code for the CI vector class. More...

#include <cstdio>
#include <cstdlib>
#include <cmath>
#include "psi4/pybind11.h"
#include "psi4/libciomr/libciomr.h"
#include "psi4/libqt/qt.h"
#include "psi4/libpsio/psio.h"
#include "psi4/libmints/wavefunction.h"
#include "psi4/detci/structs.h"
#include "psi4/detci/ci_tol.h"
#include "psi4/detci/civect.h"
#include "psi4/libpsi4util/PsiOutStream.h"
#include "psi4/libmints/vector.h"


 This is all defined in initialize.


#define MIN0(a, b)   (((a) < (b)) ? (a) : (b))
#define MAX0(a, b)   (((a) > (b)) ? (a) : (b))


void psi::detci::transp_sigma (double **a, int rows, int cols, int phase)
void psi::detci::xey (double *x, double *y, int size)
void psi::detci::xeay (double *x, double a, double *y, int size)
void psi::detci::xpeay (double *x, double a, double *y, int size)
void psi::detci::xpey (double *x, double *y, int size)
void psi::detci::xeax (double *x, double a, int size)
void psi::detci::xexmy (double *x, double *y, int size)
double psi::detci::calc_d2 (double *target, double lambda, double *Hd, int size, int precon)
double psi::detci::calc_mpn_vec (double *target, double energy, double *Hd, int size, double sign1, double sign2, int precon)
void psi::detci::xeaxmy (double *x, double *y, double a, int size)
void psi::detci::xeaxpby (double *x, double *y, double a, double b, int size)
void psi::detci::xexy (double *x, double *y, int size)
int psi::detci::calc_orb_diff (int cnt, unsigned char *I, unsigned char *J, int *I_alpha_diff, int *J_alpha_diff, int *sign, int *same, int extended)

Detailed Description

Code for the CI vector class.

David Sherrill, 15 June 1995 Center for Comptuational Quantum Chemistry

Update Feb 1996 to ensure everything works symmetry block at a time Rewrite blk_xxx members to buf_xxx to avoid confusion with RAS blocks

Current working assumption for Ms=0: try to fix it so that no disk space is required for redundant buffers, but once in memory, assume that a buffer has been transposed to give redundant information. That is, assume complete core storage for whole buffer, but don't write redundant buffers to disk. Modification: actually, don't store redundant buffers, but store redundant blocks if needed.

Macro Definition Documentation

#define MAX0 (   a,
)    (((a) > (b)) ? (a) : (b))
#define MIN0 (   a,
)    (((a) < (b)) ? (a) : (b))