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action_util.c
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/* File: action_util.c */
/*
* action_util
* -----------
* Utilities for performing Hv=c
*
* Subfunctions:
*
* hmatels: compute matrix element <i|H|j>
* make_orbital_strings_virt: make orbital strings with virtual occupations
* virtdiffs_1: find location of virtual orbital replacements
*
*
* By Christopher L Malbon
* Dept of Chemistry, The Johns Hopkins University
*/
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include "pjayci_global.h"
#include "mpi_utilities.h"
#include "errorlib.h"
#include "arrayutil.h"
#include "bitutil.h"
#include "binarystr.h"
#include "binary.h"
#include "moindex.h"
#include "action_util.h"
#include <ga.h>
#include <macdecls.h>
#include <mpi.h>
/* -- OpenMP options -- */
#ifdef _OPENMP
#include <omp.h>
#else
#define omp_get_thread_num() 0
#endif
/* ----------------- */
/*
* cas_to_virt_replacements: compute excitations for cas<->virt replacements
*/
void cas_to_virt_replacements(int ncreps, int ncr, int nvr, long long int xi,
long long int xf, int *restrict vxi,
int *restrict vxj, int *restrict reps, int ninto)
{
/* if there are 2 cas-> virtual replacements */
if (ncreps == 2) {
if (xi == 0) {
reps[2] = vxi[0];
reps[3] = vxi[1];
nonzerobits(xf, ninto, &(reps[0]));
/*
reps[0] = vxi[0];
reps[1] = vxi[1];
nonzerobits(xf, ninto, &(reps[2]));
*/
} else {
nonzerobits(xi, ninto, &(reps[0]));
reps[2] = vxj[0];
reps[3] = vxj[1];
}
} else {
/* test if cas->virt is the only excitation */
if (nvr + ncr == 0) {
if (xi != 0) {
nonzerobits(xi, ninto, &(reps[0]));
virtdiffs_single_cas_to_virt(vxi, vxj,
&(reps[2]));
} else {
nonzerobits(xf, ninto, &(reps[2]));
virtdiffs_single_cas_to_virt(vxj, vxi,
&(reps[0]));
}
} else if (ncr == 1) {
nonzerobits(xi, ninto, &(reps[0]));
if (reps[1] == 0) {
nonzerobits(xf, ninto, &(reps[2]));
virtdiffs_single_cas_to_virt(vxj, vxi,
&(reps[1]));
} else {
nonzerobits(xf, ninto, &(reps[2]));
virtdiffs_single_cas_to_virt(vxi, vxj,
&(reps[3]));
}
} else {
if (vxi[1] == 0) {
nonzerobits(xi, ninto, &(reps[0]));
reps[1] = vxi[0];
reps[2] = vxj[0];
reps[3] = vxj[1];
} else {
reps[0] = vxi[0];
reps[1] = vxi[1];
nonzerobits(xf, ninto, &(reps[2]));
reps[3] = vxj[0];
}
}
}
return;
}
/*
* hmatels: compute matrix element <i|H|j>
* ---------------------------------------
* Input:
* deti = determinant i
* detj = determinant j
* moints1 = 1-e integrals
* moints2 = 2-e integrals
* aelec = alpha electrons
* belec = beta electrons
* Returns:
* val = <i|H|j>
*/
double hmatels(struct det deti, struct det detj, double *moints1,
double *moints2, int aelec, int belec, int nactv)
{
double val = 0.0;
/* .. local scalars ..
* detdiff = differences between determinants
* numaxc = number of CAS alpha excitations
* numbxc = number of CAS beta excitations
* numaxv = number of virtual alpha excitations
* numbxv = number of virtual beta excitations
* axi = alpha excitations initial orbitals
* axf = alpha excitations final orbitals
* bxi = beta excitaitons initial orbitals
* bxf = beta excitations final orbitals */
int detdiff = 0;
int numaxc = 0, numbxc = 0, numaxv = 0,
numbxv = 0, numaxcv = 0, numbxcv = 0;
long long int axi = 0, axf = 0, bxi = 0, bxf = 0;
/* test if determinants are CAS-flagged. */
if (deti.cas + detj.cas < 2) {
detdiff = comparedets_ncas(
deti, detj, &numaxc, &numbxc, &numaxv, &numbxv,
&numaxcv, &numbxcv, &axi, &axf, &bxi, &bxf, nactv);
if (detdiff > 2) return val;
val = evaluate_dets_ncas(
detdiff, deti, detj, numaxc, numbxc, numaxcv,
numbxcv, numaxv, numbxv, axi, axf, bxi, bxf,
aelec, belec, moints1, moints2, nactv);
} else {
detdiff = comparedets_cas(
deti, detj, &numaxc, &numbxc, &axi, &axf, &bxi, &bxf,
nactv);
if (detdiff > 2) return val;
val = evaluate_dets_cas(
detdiff, deti, detj, numaxc, numbxc, axi, axf,
bxi, bxf, aelec, belec, moints1, moints2, nactv);
}
return val;
}
/*
* hmatels_0x: compute diagonal matrix elements.
*/
double hmatels_0x(int *istr1, int ne1, int *istr2, int ne2,
double *m1, double *m2)
{
double val = 0.0;
int i, j;
int i1, i2;
/* alpha contribution */
for (i = 0; i < ne1; i++) {
/* 1-e contribution */
i1 = index1e(istr1[i],istr1[i]);
val = val + m1[i1 - 1];
/* 2-e contribution */
for (j = 0; j < i; j++) {
i1 = index2e(istr1[i], istr1[i], istr1[j], istr1[j]);
i2 = index2e(istr1[i], istr1[j], istr1[i], istr1[j]);
val = val + (m2[i1 - 1] - m2[i2 - 1]);
}
}
/* beta contribution */
for (i = 0; i < ne2; i++) {
/* 1-e contribution */
i1 = index1e(istr2[i],istr2[i]);
val = val + m1[i1 - 1];
/* 2-e contribution */
for (j = 0; j < i; j++) {
i1 = index2e(istr2[i], istr2[i], istr2[j], istr2[j]);
i2 = index2e(istr2[i], istr2[j], istr2[i], istr2[j]);
val = val + (m2[i1 - 1] - m2[i2 - 1]);
}
}
/* both */
for (i = 0; i < ne1; i++) {
for (j = 0; j < ne2; j++) {
i1 = index2e(istr1[i], istr1[i], istr2[j], istr2[j]);
val = val + m2[i1 - 1];
}
}
return val;
}
/*
* hmatels_1x: compute single replacement matrix elements.
*/
double hmatels_1x(int *istr1, int *io, int *fo, int pi, int ne1,
int *istr2, int ne2, double *m1, double *m2)
{
double val = 0.0;
int i1, i2;
int i;
/* 1-e contribution */
i1 = index1e(io[0], fo[0]);
val = pi * m1[i1 - 1];
/* 2-e contribution */
for (i = 0; i < ne1; i++) {
if (istr1[i] != io[0]) {
i1 = index2e(istr1[i], istr1[i], io[0], fo[0]);
i2 = index2e(istr1[i], io[0], istr1[i], fo[0]);
val = val + pi * (m2[i1 - 1] - m2[i2 - 1]);
}
}
for (i = 0; i < ne2; i++) {
i1 = index2e(istr2[i], istr2[i], io[0], fo[0]);
val = val + pi * m2[i1 - 1];
}
return val;
}
/*
* hmatels_2xaa: compute double replacements in one string matrix elements.
*/
double hmatels_2xaa(int *aio, int *afo, int api, double *m2)
{
double val = 0.0;
int i1, i2;
i1 = index2e(aio[0], afo[0], aio[1], afo[1]);
i2 = index2e(aio[0], afo[1], aio[1], afo[0]);
val = api * (m2[i1 - 1] - m2[i2 - 1]);
return val;
}
/*
* hmatels_2xab: compute single replacements in both strings matrix elements.
*/
double hmatels_2xab(int *aio, int *afo, int api, int *bio, int *bfo, int bpi,
double *m2)
{
double val = 0.0;
int i1;
i1 = index2e(aio[0], afo[0], bio[0], bfo[0]);
val = api * bpi * m2[i1 - 1];
return val;
}
/*
* evaluate_dets_cas: evaluate matrix element <i|H|j>.
*
* Input:
* ndiff = number of differences (excitation level)
* deti = determinant i
* detj = determinant j
* numax = number of alpha excitations
* numbx = number of beta excitations
* axi = alpha excitation initial orbitals
* axf = alpha excitation final orbitals
* bxi = beta excitation initial orbitals
* bxf = beta excitation final orbitals
* moints1 = 1-e integrals
* moints2 = 2-e integrals
* Returns:
* value = value of matrix element
*/
double evaluate_dets_cas(int ndiff, struct det deti, struct det detj,
int numax, int numbx, long long int axi,
long long int axf, long long int bxi, long long int bxf,
int aelec, int belec, double *moints1, double *moints2,
int ninto)
{
double value = 0.0;
/* check number of differences and call appropriate subfunction */
if (ndiff == 2) {
/* 1,1 or 2,0 or 0,2 */
if (numax == 1) {
value = eval2_11_cas(axi, axf, bxi, bxf, moints2,
ninto, deti.astr.byte1,
deti.bstr.byte1);
} else if (numax == 2) {
value = eval2_20_cas(axi, axf, moints2, ninto,
deti.astr.byte1);
} else {
value = eval2_20_cas(bxi, bxf, moints2, ninto,
deti.bstr.byte1);
}
} else if (ndiff == 1) {
if (numax == 1) {
value = eval1_10_cas(
deti.astr, axi, axf, deti.bstr, aelec, belec,
moints1, moints2, ninto);
} else {
value = eval1_10_cas(
deti.bstr, bxi, bxf, deti.astr, belec, aelec,
moints1, moints2, ninto);
}
} else {
value = eval0_cas(deti, aelec, belec, moints1, moints2, ninto);
}
return value;
}
/*
* eval0_cas: evaluate diagonal elements that are CAS-flagged
* ----------------------------------------------------------
* Input:
* deti = determinant i
* detj = determinant j
* aelec = alpha electrons
* belec = beta electrons
* moints1 = 1-e integrals
* moints2 = 2-e integrals
* Returns:
* val = <i|H|i>
*/
double eval0_cas(struct det deti, int aelec, int belec,
double *moints1, double *moints2, int ninto)
{
double val = 0.0;
/* .. local scalars ..
* i1, i2 = integral indexes */
int i1, i2;
int i, j;
/* .. local arrays ..
* eostr1 = electron orbital occupation string 1
* eostr2 = electron orbital occupation string 2 */
int eostr1[aelec], eostr2[belec];
init_int_array_0(eostr1, aelec);
init_int_array_0(eostr2, belec);
/* form eostr1 and eostr2 */
nonzerobits(deti.astr.byte1, ninto, eostr1);
nonzerobits(deti.bstr.byte1, ninto, eostr2);
val = 0.0;
/* compute alpha contribution */
for (i = 0; i < aelec; i++) {
/* one electron integral contribution */
i1 = index1e(eostr1[i], eostr1[i]);
val = val + moints1[i1 - 1];
for (j = 0; j < i; j++) {
/* two electron integral contribution */
i1 = index2e(eostr1[i], eostr1[i], eostr1[j], eostr1[j]);
i2 = index2e(eostr1[i], eostr1[j], eostr1[i], eostr1[j]);
val = val + (moints2[i1 - 1] - moints2[i2 - 1]);
}
}
/* compute beta contribution */
for (i = 0; i < belec; i++) {
/* one electron integral contribution */
i1 = index1e(eostr2[i], eostr2[i]);
val = val + moints1[i1 - 1];
for (j = 0; j < i; j++) {
/* two electron integral contribution */
i1 = index2e(eostr2[i], eostr2[i], eostr2[j], eostr2[j]);
i2 = index2e(eostr2[i], eostr2[j], eostr2[i], eostr2[j]);
val = val + (moints2[i1 - 1] - moints2[i2 - 1]);
}
}
/* compute alpha and beta contribution */
for (i = 0; i < aelec; i++) {
for (j = 0; j < belec; j++) {
i1 = index2e(eostr1[i], eostr1[i], eostr2[j], eostr2[j]);
val = val + moints2[i1 - 1];
}
}
return val;
}
/*
* eval1_10_cas: evaluate the matrix element of a single replacement
*/
double eval1_10_cas(struct occstr ostr1, long long int xi, long long int xf,
struct occstr ostr2, int ne1, int ne2, double *moints1,
double *moints2, int ninto)
{
double val = 0.0;
/* .. local scalars ..
* pindx = permuational index
* io = initial orbital
* fo = final orbital
* i1, i2 = integral indexes */
int pindx = 1;
int io = 0, fo = 0;
int i1, i2;
/* .. local arrays ..
* eostr1 = electron orbital occupation string 1
* eostr2 = electron orbital occupation string 2 */
int eostr1[ne1];
int eostr2[ne2];
int i;
init_int_array_0(eostr1, ne1);
init_int_array_0(eostr2, ne2);
/* locate nonzero bits in xi and xf, and ostr1 and ostr2*/
nonzerobits(xi, ninto, &io);
nonzerobits(xf, ninto, &fo);
nonzerobits(ostr1.byte1, ninto, eostr1);
nonzerobits(ostr2.byte1, ninto, eostr2);
/* compute permuation index */
pindx = pindex_single_rep(eostr1, io, fo, ne1);
if (pindx == 0) {
pindx = pindex_single_rep(eostr2, io, fo, ne2);
}
/* compute 1-e contribution */
i1 = index1e(io, fo);
val = pindx * moints1[i1 - 1];
/* compute 2-e contributions */
for (i = 0; i < ne1; i++) {
if (eostr1[i] != io) {
i1 = index2e(eostr1[i], eostr1[i], io, fo);
i2 = index2e(eostr1[i], io, eostr1[i], fo);
val = val + pindx * (moints2[i1 - 1] - moints2[i2 - 1]);
}
}
for (i = 0; i < ne2; i++) {
i1 = index2e(eostr2[i], eostr2[i], io, fo);
val = val + pindx * moints2[i1 - 1];
}
return val;
}
/*
* eval2_11_cas: evaluate the matrix element of one replacement in two strings
*/
double eval2_11_cas(long long int axi, long long int axf, long long int bxi,
long long int bxf, double *moints2, int ninto,
long long int abyte, long long int bbyte)
{
double val = 0.0;
/* .. local scalars ..
* aio = alpha initial orbital
* afo = alpha final orbital
* bio = beta intital orbital
* bfo = beta final orbital
* pindx = alpha permuational index
* i1 = integral indexes */
int aio = 0, afo = 0, bio = 0, bfo = 0;
int pindx = 1;
int i1;
/* locate nonzero bits in axi, axf, bxi, bxf */
nonzerobits(axi, ninto, &aio);
nonzerobits(axf, ninto, &afo);
nonzerobits(bxi, ninto, &bio);
nonzerobits(bxf, ninto, &bfo);
/* compute permuation index */
#ifndef BIGCAS
pindx = pindex_single_rep_cas(abyte, axi, axf, ninto);
pindx = pindx * pindex_single_rep_cas(bbyte, bxi, bxf, ninto);
#endif
/* compute matrix element */
i1 = index2e(aio, afo, bio, bfo);
val = pindx * (moints2[i1 - 1]);
return val;
}
/*
* eval2_20_cas: evaluate the matrix element of two replacements in one string
* ---------------------------------------------------------------------------
* Input:
* xi = initial orbitals
* xf = final orbitals
* moints2 = 2-e integrals **bounds not passed!!
* Returns:
* val = <i|H|j> = (xi(1),xi(2)|xf(1),xf(2))
*/
double eval2_20_cas(long long int xi, long long int xf, double *moints2,
int ninto, long long int str)
{
double val = 0.0;
/* .. local scalars ..
* pindx = permuation index
* i1,i2 = integral indexes */
int pindx = 1;
int i1, i2;
/* .. local arrays ..
* init_orbs = initial orbitals
* finl_orbs = final orbitals */
int init_orbs[2] = {0};
int finl_orbs[2] = {0};
/* locate nonzero bits in xi and xf to get initial and final orbitals */
nonzerobits(xi, ninto, init_orbs);
nonzerobits(xf, ninto, finl_orbs);
/* compute permuation index */
i1 = init_orbs[0];
init_orbs[0] = init_orbs[1];
init_orbs[1] = i1;
pindx = pindex_double_rep_cas(str, init_orbs, finl_orbs, ninto);
/* compute matrix element */
//i1 = index2e(init_orbs[0], init_orbs[1], finl_orbs[0], finl_orbs[1]);
//i2 = index2e(init_orbs[0], finl_orbs[0], init_orbs[1], finl_orbs[1]);
i1 = index2e(init_orbs[0], finl_orbs[0], init_orbs[1], finl_orbs[1]);
i2 = index2e(init_orbs[0], finl_orbs[1], init_orbs[1], finl_orbs[0]);
val = pindx * (moints2[i1 - 1] - moints2[i2 - 1]);
return val;
}
/*
* evaluate_dets_ncas: evaluate <i|H|j> for non-cas flagged determinants
*
* Input:
* ndiff = number of differences (excitation level)
* deti = determinant i
* detj = determinant j
* numaxc = number of alpha cas excitations
* numbxc = number of beta cas excitations
* numaxcv = number of alpha cas->virtual excitations
* numbxcv = number of beta cas->virtual excitations
* numaxv = number of alpha virtual excitaitons
* numbxv = number of beta virtual excitations
* axi = alpha excitation initial orbitals
* axf = alpha excitation final orbitals
* bxi = beta excitation initial orbitals
* bxf = beta excitation final orbitals
* moints1 = 1-e integrals
* moints2 = 2-e integrals
* Returns:
* value = value of matrix element
*/
double evaluate_dets_ncas(int ndiff, struct det deti, struct det detj,
int numaxc, int numbxc, int numaxcv, int numbxcv,
int numaxv, int numbxv, long long int axi,
long long int axf, long long int bxi,
long long int bxf, int aelec, int belec,
double *moints1, double *moints2, int ninto)
{
double value = 0.0;
/* check for inter-space interactions then number of differences */
if (numaxcv + numbxcv == 0) {
if (ndiff == 2) {
if (numaxv == 1) {
/* x,1;x,x */
if (numbxv == 1) {
/* 0,1;0,1 */
value = eval2_ncas_c00cv00v11(
deti.astr.virtx, detj.astr.virtx,
deti.bstr.virtx, detj.bstr.virtx,
deti.astr.nvrtx, deti.bstr.nvrtx,
moints2);
} else if (numaxc == 1) {
/* 1,1;0,0 */
value = eval2_ncas_c1cv0v1(
deti.astr, axi, axf,
deti.astr.virtx,
detj.astr.virtx, aelec,
deti.astr.nvrtx, moints2, ninto);
} else if (numbxc == 1) {
/* 0,1;1,0 */
value = eval2_ncas_c10cv00v01(
deti.bstr, deti.astr, bxi, bxf,
deti.astr.virtx,
detj.astr.virtx,
moints2, ninto);
}
} else if (numbxv == 1) {
/* x,x;x,1 */
if (numbxc == 1) {
/* 0,0;1,1 */
value = eval2_ncas_c1cv0v1(
deti.bstr, bxi, bxf,
deti.bstr.virtx,
detj.bstr.virtx, belec,
deti.bstr.nvrtx, moints2, ninto);
} else if (numaxc == 1) {
/* 1,0;0,1 */
value = eval2_ncas_c10cv00v01(
deti.astr, deti.bstr, axi, axf,
deti.bstr.virtx,
detj.bstr.virtx,
moints2, ninto);
}
} else if (numaxv == 2) {
/* 0,2;0,0 */
value = eval2_ncas_c0cv0v2(
deti.astr.virtx, detj.astr.virtx,
moints2);
} else if (numbxv == 2) {
/* 0,0;0,2 */
value = eval2_ncas_c0cv0v2(
deti.bstr.virtx, detj.bstr.virtx,
moints2);
} else if (numaxc == 1) {
/* 1,0;1,0 */
value = eval2_11_cas(
axi, axf, bxi, bxf, moints2, ninto,
deti.astr.byte1, deti.bstr.byte1);
} else if (numaxc == 2) {
/* 2,0;0,0 */
value = eval2_20_cas(
axi, axf, moints2, ninto,
deti.astr.byte1);
} else {
/* 0,0;2,0 */
value = eval2_20_cas(
bxi, bxf, moints2, ninto,
deti.bstr.byte1);
}
} else if (ndiff == 1) {
if (numaxv == 1) {
value = eval1_ncas_c0cv0v1(
deti.astr, detj.astr, aelec, deti.bstr,
belec, moints1, moints2, ninto);
} else if (numbxv == 1) {
value = eval1_ncas_c0cv0v1(
deti.bstr, detj.bstr, belec, deti.astr,
aelec, moints1, moints2, ninto);
} else if (numaxc == 1) {
value = eval1_ncas_c1cv0v0(
deti.astr, axi, axf, deti.bstr, aelec,
belec, moints1, moints2, ninto);
} else {
value = eval1_ncas_c1cv0v0(
deti.bstr, bxi, bxf, deti.astr, belec,
aelec, moints1, moints2, ninto);
}
} else {
value = eval0_ncas(deti, aelec, belec, moints1, moints2,
ninto);
}
} else if (numaxcv == 1 ) {
/* x,1,x;x,x,x */
if (ndiff == 2) {
if (numaxv == 1) {
/* 0,1,1;0,0,0 */
value = eval2_ncas_c00cv10v10(
axi, axf, deti.astr, detj.astr,
moints2, ninto);
} else if (numbxv == 1) {
/* 0,1,0;0,0,1 */
value = eval2_ncas_c00cv10v01(
axi, axf, deti.astr.virtx,
detj.astr.virtx, deti.bstr.virtx,
detj.bstr.virtx, moints2, ninto,
deti.astr.byte1);
} else if (numaxc == 1) {
/* 1,1,0;0,0,0 */
value = eval2_ncas_c10cv10v00(
deti.astr,
axi, axf, deti.astr.virtx,
detj.astr.virtx, aelec, moints2, ninto,
deti.astr.nvrtx, detj.astr.nvrtx);
} else if (numbxc == 1) {
/* 0,1,0;1,0,0 */
value = eval2_ncas_c01cv10v00(
deti.astr, deti.bstr, axi, axf,
deti.astr.virtx, detj.astr.virtx,
bxi, bxf, aelec, belec, moints2, ninto);
} else if (numbxcv == 1) {
/* 0,1,0;0,1,0 */
value = eval2_ncas_c00cv11v00(
axi, axf, deti.astr.virtx,
detj.astr.virtx, bxi, bxf,
deti.bstr.virtx, detj.bstr.virtx,
moints2, ninto, deti.astr.byte1,
deti.bstr.byte1, deti.astr.nvrtx,
detj.astr.nvrtx, deti.bstr.nvrtx,
detj.bstr.nvrtx);
}
} else if (ndiff == 1) {
/* 0,1,0;0,0,0 */
value = eval1_ncas_c0cv1v0(
axi, axf, deti.astr, detj.astr,
deti.bstr, aelec, belec,
moints1, moints2, ninto);
}
} else if (numbxcv == 1) {
/* x,x,x;x,1,x */
if (ndiff == 2) {
if (numaxv == 1) {
/* 0,0,1;0,1,0 */
value = eval2_ncas_c00cv10v01(
bxi, bxf, deti.bstr.virtx,
detj.bstr.virtx, deti.astr.virtx,
detj.astr.virtx, moints2, ninto,
deti.bstr.byte1);
} else if (numbxv == 1) {
/* 0,0,0;0,1,1 */
value = eval2_ncas_c00cv10v10(
bxi, bxf, deti.bstr, detj.bstr,
moints2, ninto);
} else if (numaxc == 1) {
/* 1,0,0;0,1,0 */
value = eval2_ncas_c01cv10v00(
deti.bstr, deti.astr, bxi, bxf,
deti.bstr.virtx, detj.bstr.virtx,
axi, axf, belec, aelec,moints2,
ninto);
} else if (numbxc == 1) {
/* 0,0,0;1,1,0 */
value = eval2_ncas_c10cv10v00(
deti.bstr, bxi, bxf, deti.bstr.virtx,
detj.bstr.virtx, belec, moints2, ninto,
deti.bstr.nvrtx, detj.bstr.nvrtx);
}
} else if (ndiff == 1) {
/* 0,0,0;0,1,0 */
value = eval1_ncas_c0cv1v0(
bxi, bxf, deti.bstr, detj.bstr,
deti.astr, belec, aelec,
moints1, moints2, ninto);
}
} else if (numaxcv == 2) {
value = eval2_ncas_c0cv2v0(
axi, axf, deti.astr.virtx, detj.astr.virtx, moints2,
ninto, deti.astr.byte1, deti.astr.nvrtx, detj.astr.nvrtx);
} else if (numbxcv == 2) {
value = eval2_ncas_c0cv2v0(
bxi, bxf, deti.bstr.virtx, detj.bstr.virtx, moints2,
ninto, deti.bstr.byte1, deti.bstr.nvrtx, detj.bstr.nvrtx);
}
return value;
}
/*
* eval0_ncas: evaluate matrix elements <i|H|i> with virtual occupations
*
* Input:
* deti = determinant
* aelec = alpha electrons
* belec = beta electrons
* moints1 = 1-e integrals
* moints2 = 2-e integrals
* Returns:
* value = <i|H|i>
*/
double eval0_ncas(struct det deti, int aelec, int belec, double *moints1,
double *moints2, int ninto)
{
double val = 0.0;
/* .. local scalars ..
* i1, i2 = integral indexes */
int i1, i2;
int i, j;
/* .. local arrays ..
* eostr1 = electron orbital occupation string 1
* eostr2 = electron orbital occupation string 2 */
int eostr1[aelec], eostr2[belec];
init_int_array_0(eostr1, aelec);
init_int_array_0(eostr2, belec);
/* form eostr1 and eostr2 */
make_orbital_strings_virt(deti.astr, eostr1, aelec, ninto);
make_orbital_strings_virt(deti.bstr, eostr2, belec, ninto);
/* compute alpha contribution */
for (i = 0; i < aelec; i++) {
/* one electron integral contribution */
i1 = index1e(eostr1[i], eostr1[i]);
val = val + moints1[i1 - 1];
for (j = 0; j < i; j++) {
/* two electron integral contribution */
i1 = index2e(eostr1[i], eostr1[i], eostr1[j], eostr1[j]);
i2 = index2e(eostr1[i], eostr1[j], eostr1[i], eostr1[j]);
val = val + (moints2[i1 - 1] - moints2[i2 - 1]);
}
}
/* compute beta contribution */
for (i = 0; i < belec; i++) {
/* one electron integral contribution */
i1 = index1e(eostr2[i], eostr2[i]);
val = val + moints1[i1 - 1];
for (j = 0; j < i; j++) {
/* two electron integral contribution */
i1 = index2e(eostr2[i], eostr2[i], eostr2[j], eostr2[j]);
i2 = index2e(eostr2[i], eostr2[j], eostr2[i], eostr2[j]);
val = val + (moints2[i1 - 1] - moints2[i2 - 1]);
}
}
/* compute alpha and beta contribution */
for (i = 0; i < aelec; i++) {
for (j = 0; j < belec; j++) {
i1 = index2e(eostr1[i], eostr1[i], eostr2[j], eostr2[j]);
val = val + moints2[i1 - 1];
}
}
return val;
}
/*
* eval1_ncas_c0cv1v0: evaluate single cas->virt replacement in matrix
* elements with non-cas-flagged determinants
*/
double eval1_ncas_c0cv1v0(long long int xi, long long int xf,
struct occstr str1i, struct occstr str1j,
struct occstr str2i, int ne1, int ne2,
double *moints1, double *moints2, int ninto)
{
double val = 0.0;
int ifo[4] = {0}; /* initial, final orbitals */
int i1, pindx = 1; /* integral, permuational index */
int eostr1[10] = {0}; /* electron occupation string */
int eostr2[10] = {0}; /* electron occupation string */
/* get replacement information */
cas_to_virt_replacements(1, 0, 0, xi, xf, str1i.virtx, str1j.virtx,
ifo, ninto);
/* make orbital strings */
make_orbital_strings_virt(str1i, eostr1, ne1, ninto);
make_orbital_strings_virt(str2i, eostr2, ne2, ninto);
/* compute permutational index and 1-e contribution */
pindx = pindex_single_rep(eostr1, ifo[0], ifo[2], ne1);
i1 = index1e(ifo[0], ifo[2]);
val = pindx * moints1[i1 - 1];
val = val + single_rep_2e_contribution(
eostr1, ifo[0], ifo[2], pindx, eostr2, ne1, ne2, moints2);
return val;
}
/*
* eval1_ncas_c0cv0v1: evaluate single virtual replacement matrix elements
* between non-cas-flagged determinants.
*/
double eval1_ncas_c0cv0v1(struct occstr ostr1i, struct occstr ostr1j,
int ne1, struct occstr ostr2i, int ne2,
double *moints1, double *moints2, int ninto)
{
double val = 0.0;
int pindx = 1; /* permuational index */
int ifo[2] = {0}; /* initial, final orbital */
int i1 = 0; /* integral indexes */
int eostr1[10] = {0}; /* electron occupation string */
int eostr2[10] = {0};
/* locate initial and final orbitals and construct
* eostr1 and eostr2 */
pindx = virtdiffs_single_rep(ostr1i.virtx, ostr1j.virtx, ifo);
make_orbital_strings_virt(ostr1i, eostr1, ne1, ninto);
make_orbital_strings_virt(ostr2i, eostr2, ne2, ninto);
/* compute permuational index and 1-e contriubtion */
//pindx = pindex_single_rep(eostr1, ifo[0], ifo[1], ne1);
//if (pindx == 0) {
// pindx = pindex_single_rep(eostr2, ifo[0], ifo[1], ne2);
//}
i1 = index1e(ifo[0], ifo[1]);
val = pindx * moints1[i1 - 1];
val = val + single_rep_2e_contribution(
eostr1, ifo[0], ifo[1], pindx, eostr2, ne1, ne2, moints2);
return val;
}
/*
* eval1_ncas_c1cv0v0: evaluate single cas replacement matrix elements
* between non-cas-flagged determinants
*/
double eval1_ncas_c1cv0v0(struct occstr ostr1, long long int xi,
long long int xf, struct occstr ostr2, int ne1,
int ne2, double *moints1, double *moints2,
int ninto)
{
double val = 0.0; /* <i|H|j> */
int pindx = 1; /* permuational index */
int io, fo; /* initial, final orbital */
int i1; /* integral indexes */
int eostr1[10] = {0}; /* electron occupation string */
int eostr2[10] = {0};
/* locate the nonzero bits in xi and xf and form occ_str1, occ_str2 */
nonzerobits(xi, ninto, &io);
nonzerobits(xf, ninto, &fo);
make_orbital_strings_virt(ostr1, eostr1, ne1, ninto);
make_orbital_strings_virt(ostr2, eostr2, ne2, ninto);
/* compute permuational index and 1-e contribution */
pindx = pindex_single_rep(eostr1, io, fo, ne1);
if (pindx == 0) {
pindx = pindex_single_rep(eostr2, io, fo, ne2);
}
i1 = index1e(io, fo);
val = pindx * moints1[i1 - 1];
val = val + single_rep_2e_contribution(
eostr1, io, fo, pindx, eostr2, ne1, ne2, moints2);
return val;
}
/*
* eval2_ncas_c0cv0v2: evaluate double virtual replacements for non-cas-flagged
* determinants
*/
double eval2_ncas_c0cv0v2(int *vxi, int *vxj, double *moints2)
{
double val = 0.0;
int i1, i2; /* integral indexes */
int pindx = 1;
/* vxi and vxj are always ordered. So any replacement: 0 -> 1, 1 -> 0
* needs to be flipped. Thus pindx = -1. */
pindx = -1;
// i1 = index2e(vxi[0],vxj[0],vxi[1],vxj[1]);
// i2 = index2e(vxi[0],vxj[1],vxi[1],vxj[0]);
// i1 = index2e(vxi[1],vxj[0],vxi[0],vxj[1]);
// i2 = index2e(vxi[1],vxj[1],vxi[0],vxj[0]);
i1 = index2e(vxi[0],vxj[1],vxi[1],vxj[0]);
i2 = index2e(vxi[0],vxj[0],vxi[1],vxj[1]);
val = pindx * (moints2[i1 - 1] - moints2[i2 - 1]);
return val;
}
/*
* eval2_ncas_c0cv2v0: evaluate cas->virtual replacements for non-cas-flagged
* determinants
*/
double eval2_ncas_c0cv2v0(long long int xi, long long int xf, int *vxi,
int *vxf, double *moints2, int ninto,
long long int str, int nvxi, int nvxj)
{
double val = 0.0;
int i1,i2; /* integral indexes */
int pindx = 1; /* permutational index */
int ifo[4] = {0}; /* initial, final orbitals */
long long int t = 0x0; /* pseudo-excitation byte */
long long int s = 0x0; /* scratch string to keep track of excitations*/
int tmp;
/* use pseudo-excitation byte to find number of bytes between
* cas orbital in excitation and virtuals. */
cas_to_virt_replacements(2, 0, 0, xi, xf, vxi, vxf, ifo, ninto);
tmp = ifo[0];
ifo[0] = ifo[1];
ifo[1] = tmp;
s = str;
for (i1 = 1; i1 >= 0; i1--) {
t = ((long long int) 1) << (ifo[i1] - 1);
pindx = pindx * pindex_single_rep_cas2virt(s, t, ninto);
/* turn of bit being excited in s */
s = s & ~t;
//printf(" p' = %d\n", pindx);
}
i1 = index2e(ifo[1], ifo[2], ifo[0], ifo[3]);
i2 = index2e(ifo[1], ifo[3], ifo[0], ifo[2]);
//i1 = index2e(ifo[0], ifo[3], ifo[1], ifo[2]);
//i2 = index2e(ifo[0], ifo[2], ifo[1], ifo[3]);
val = pindx * (moints2[i1 - 1] - moints2[i2 - 1]);
return val;
}
/*
* eval2_ncas_c1cv0v1: evaluate cas + virtual replacements for non-cas-flagged
* determinants.
*/
double eval2_ncas_c1cv0v1(struct occstr ostr, long long int xi, long long int xf,
int *vxi, int *vxj, int ne, int nvx, double *moints2,
int ninto)
{
double val = 0.0;
int i1,i2, pindx = 1; /* integral index, permuational index */
int ifov[2] = {0}, io = 0, fo = 0; /* initial, final orbitals */
int estr[10] = {0}; /* electron orbital index string */
pindx = virtdiffs_single_rep(vxi, vxj, ifov);
nonzerobits(xi, ninto, &io);
nonzerobits(xf, ninto, &fo);
make_orbital_strings_virt(ostr, estr, ne, ninto);
pindx = pindex_double_rep_str(estr, io, ifov[1], ifov[0], fo, ne);