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g2.cc
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g2.cc
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/*
*@BEGIN LICENSE
*
* v2RDM-CASSCF, a plugin to:
*
* Psi4: an open-source quantum chemistry software package
*
* This program is free software; you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation; either version 2 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License along
* with this program; if not, write to the Free Software Foundation, Inc.,
* 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
* Copyright (c) 2014, The Florida State University. All rights reserved.
*
*@END LICENSE
*
*/
#include <psi4/psi4-dec.h>
#include <psi4/liboptions/liboptions.h>
#include <psi4/libqt/qt.h>
#include<psi4/libtrans/integraltransform.h>
#include<psi4/libtrans/mospace.h>
#include<psi4/libmints/wavefunction.h>
//#include<psi4/libmints/mints.h>
#include<psi4/libmints/vector.h>
#include<psi4/libmints/matrix.h>
//#include<../bin/fnocc/blas.h>
#include<time.h>
#include"v2rdm_solver.h"
#ifdef _OPENMP
#include<omp.h>
#else
#define omp_get_wtime() ( (double)clock() / CLOCKS_PER_SEC )
#define omp_get_max_threads() 1
#endif
using namespace psi;
//using namespace fnocc;
namespace psi{ namespace v2rdm_casscf{
void v2RDMSolver::G2_constraints_guess_spin_adapted(SharedVector u){
double * u_p = u->pointer();
// G200
for (int h = 0; h < nirrep_; h++) {
#pragma omp parallel for schedule (static)
for (int ijg = 0; ijg < gems_ab[h]; ijg++) {
int i = bas_ab_sym[h][ijg][0];
int j = bas_ab_sym[h][ijg][1];
for (int klg = 0; klg < gems_ab[h]; klg++) {
int k = bas_ab_sym[h][klg][0];
int l = bas_ab_sym[h][klg][1];
double dum = 0.0;
if ( j == l ) {
int h3 = symmetry[i];
int ii = i - pitzer_offset[h3];
int kk = k - pitzer_offset[h3];
dum += u_p[d1aoff[h3] + ii*amopi_[h3]+kk] * 0.5; // D1(i,k) djl
dum += u_p[d1boff[h3] + ii*amopi_[h3]+kk] * 0.5; // D1(i,k) djl
}
int h2 = SymmetryPair(symmetry[i],symmetry[l]);
if ( i != l && k != j ) {
int sil = ( i < l ? 1 : -1 );
int skj = ( k < j ? 1 : -1 );
int ild = ibas_aa_sym[h2][i][l];
int kjd = ibas_aa_sym[h2][k][j];
dum -= u_p[d2aaoff[h2] + ild*gems_aa[h2]+kjd] * sil * skj * 0.5; // -D2aa(il,kj)
dum -= u_p[d2bboff[h2] + ild*gems_aa[h2]+kjd] * sil * skj * 0.5; // -D2bb(il,kj)
}
int ild = ibas_ab_sym[h2][i][l];
int jkd = ibas_ab_sym[h2][j][k];
dum += u_p[d2aboff[h2] + ild*gems_ab[h2]+jkd] * 0.5; // D2ab(il,jk)
int lid = ibas_ab_sym[h2][l][i];
int kjd = ibas_ab_sym[h2][k][j];
dum += u_p[d2aboff[h2] + lid*gems_ab[h2]+kjd] * 0.5; // D2ab(li,kj)
u_p[g2soff[h] + ijg*gems_ab[h]+klg] = dum;
}
}
offset += gems_ab[h]*gems_ab[h];
}
// G210
for (int h = 0; h < nirrep_; h++) {
#pragma omp parallel for schedule (static)
for (int ijg = 0; ijg < gems_ab[h]; ijg++) {
int i = bas_ab_sym[h][ijg][0];
int j = bas_ab_sym[h][ijg][1];
for (int klg = 0; klg < gems_ab[h]; klg++) {
int k = bas_ab_sym[h][klg][0];
int l = bas_ab_sym[h][klg][1];
double dum = 0.0;
if ( j == l ) {
int h3 = symmetry[i];
int ii = i - pitzer_offset[h3];
int kk = k - pitzer_offset[h3];
dum += u_p[d1aoff[h3] + ii*amopi_[h3]+kk] * 0.5; // D1(i,k) djl
dum += u_p[d1boff[h3] + ii*amopi_[h3]+kk] * 0.5; // D1(i,k) djl
}
int h2 = SymmetryPair(symmetry[i],symmetry[l]);
if ( i != l && k != j ) {
int sil = ( i < l ? 1 : -1 );
int skj = ( k < j ? 1 : -1 );
int ild = ibas_aa_sym[h2][i][l];
int kjd = ibas_aa_sym[h2][k][j];
dum -= u_p[d2aaoff[h2] + ild*gems_aa[h2]+kjd] * sil * skj * 0.5; // -D2aa(il,kj)
dum -= u_p[d2bboff[h2] + ild*gems_aa[h2]+kjd] * sil * skj * 0.5; // -D2bb(il,kj)
}
int ild = ibas_ab_sym[h2][i][l];
int jkd = ibas_ab_sym[h2][j][k];
dum -= u_p[d2aboff[h2] + ild*gems_ab[h2]+jkd] * 0.5; // D2ab(il,jk)
int lid = ibas_ab_sym[h2][l][i];
int kjd = ibas_ab_sym[h2][k][j];
dum -= u_p[d2aboff[h2] + lid*gems_ab[h2]+kjd] * 0.5; // D2ab(li,kj)
u_p[g2toff[h] + ijg*gems_ab[h]+klg] = dum;
}
}
offset += gems_ab[h]*gems_ab[h];
}
// G211 constraints:
for (int h = 0; h < nirrep_; h++) {
#pragma omp parallel for schedule (static)
for (int ijg = 0; ijg < gems_ab[h]; ijg++) {
int i = bas_ab_sym[h][ijg][0];
int j = bas_ab_sym[h][ijg][1];
for (int klg = 0; klg < gems_ab[h]; klg++) {
int k = bas_ab_sym[h][klg][0];
int l = bas_ab_sym[h][klg][1];
double dum = 0.0;
if ( j==l ) {
int h3 = symmetry[i];
int ii = i - pitzer_offset[h3];
int kk = k - pitzer_offset[h3];
dum += u_p[d1aoff[h3] + ii*amopi_[h3]+kk]; // D1(i,k) djl
}
int h2 = SymmetryPair(symmetry[i],symmetry[l]);
int ild = ibas_ab_sym[h2][i][l];
int kjd = ibas_ab_sym[h2][k][j];
dum -= u_p[d2aboff[h2] + ild*gems_ab[h2]+kjd]; // - D2ab(il,kj)
u_p[g2toff_p1[h] + ijg*gems_ab[h]+klg] = dum;
}
}
offset += gems_ab[h]*gems_ab[h];
}
// G21-1 constraints:
for (int h = 0; h < nirrep_; h++) {
#pragma omp parallel for schedule (static)
for (int ijg = 0; ijg < gems_ab[h]; ijg++) {
int i = bas_ab_sym[h][ijg][0];
int j = bas_ab_sym[h][ijg][1];
for (int klg = 0; klg < gems_ab[h]; klg++) {
int k = bas_ab_sym[h][klg][0];
int l = bas_ab_sym[h][klg][1];
double dum = 0.0;
if ( j == l ) {
int h3 = symmetry[i];
int ii = i - pitzer_offset[h3];
int kk = k - pitzer_offset[h3];
dum += u_p[d1boff[h3] + ii*amopi_[h3]+kk]; // D1(i,k) djl
}
int h2 = SymmetryPair(symmetry[i],symmetry[l]);
int ild = ibas_ab_sym[h2][l][i];
int kjd = ibas_ab_sym[h2][j][k];
dum -= u_p[d2aboff[h2] + ild*gems_ab[h2]+kjd]; // - D2ab(il,kj)
u_p[g2toff_m1[h] + ijg*gems_ab[h]+klg] = dum;
}
}
offset += gems_ab[h]*gems_ab[h];
}
}
void v2RDMSolver::G2_constraints_Au_spin_adapted(SharedVector A,SharedVector u){
double * A_p = A->pointer();
double * u_p = u->pointer();
// G200
for (int h = 0; h < nirrep_; h++) {
#pragma omp parallel for schedule (static)
for (int ijg = 0; ijg < gems_ab[h]; ijg++) {
int i = bas_ab_sym[h][ijg][0];
int j = bas_ab_sym[h][ijg][1];
for (int klg = 0; klg < gems_ab[h]; klg++) {
int k = bas_ab_sym[h][klg][0];
int l = bas_ab_sym[h][klg][1];
double dum = -u_p[g2soff[h] + ijg*gems_ab[h]+klg]; // - G2s(ij,kl)
if ( j == l ) {
int h3 = symmetry[i];
int ii = i - pitzer_offset[h3];
int kk = k - pitzer_offset[h3];
dum += u_p[d1aoff[h3] + ii*amopi_[h3]+kk] * 0.5; // D1(i,k) djl
dum += u_p[d1boff[h3] + ii*amopi_[h3]+kk] * 0.5; // D1(i,k) djl
}
int h2 = SymmetryPair(symmetry[i],symmetry[l]);
//int ils = ibas_00_sym[h2][i][l];
//int jks = ibas_00_sym[h2][j][k];
//dum += u_p[d2soff[h2] + INDEX(ils,jks)] * 0.5; // D2s(li,kj)
if ( i != l && k != j ) {
int sil = ( i < l ? 1 : -1 );
int skj = ( k < j ? 1 : -1 );
int ild = ibas_aa_sym[h2][i][l];
int kjd = ibas_aa_sym[h2][k][j];
dum -= u_p[d2aaoff[h2] + ild*gems_aa[h2]+kjd] * sil * skj * 0.5; // -D2aa(il,kj)
dum -= u_p[d2bboff[h2] + ild*gems_aa[h2]+kjd] * sil * skj * 0.5; // -D2bb(il,kj)
//int ilt = ibas_aa_sym[h2][i][l];
//int kjt = ibas_aa_sym[h2][k][j];
//dum -= u_p[d2toff[h2] + INDEX(ilt,kjt)] * sil * skj * 0.5; // D210(il,kj)
//dum -= u_p[d2toff_p1[h2] + INDEX(ilt,kjt)] * sil * skj * 0.5; // D211(il,kj)
//dum -= u_p[d2toff_m1[h2] + INDEX(ilt,kjt)] * sil * skj * 0.5; // D21-1(il,kj)
}
int ild = ibas_ab_sym[h2][i][l];
int jkd = ibas_ab_sym[h2][j][k];
dum += u_p[d2aboff[h2] + ild*gems_ab[h2]+jkd] * 0.5; // D2ab(il,jk)
int lid = ibas_ab_sym[h2][l][i];
int kjd = ibas_ab_sym[h2][k][j];
dum += u_p[d2aboff[h2] + lid*gems_ab[h2]+kjd] * 0.5; // D2ab(li,kj)
A_p[offset + ijg*gems_ab[h]+klg] = dum;
}
}
offset += gems_ab[h]*gems_ab[h];
}
// G210
for (int h = 0; h < nirrep_; h++) {
#pragma omp parallel for schedule (static)
for (int ijg = 0; ijg < gems_ab[h]; ijg++) {
int i = bas_ab_sym[h][ijg][0];
int j = bas_ab_sym[h][ijg][1];
for (int klg = 0; klg < gems_ab[h]; klg++) {
int k = bas_ab_sym[h][klg][0];
int l = bas_ab_sym[h][klg][1];
double dum = -u_p[g2toff[h] + ijg*gems_ab[h]+klg]; // - G2t(ij,kl)
if ( j == l ) {
int h3 = symmetry[i];
int ii = i - pitzer_offset[h3];
int kk = k - pitzer_offset[h3];
dum += u_p[d1aoff[h3] + ii*amopi_[h3]+kk] * 0.5; // D1(i,k) djl
dum += u_p[d1boff[h3] + ii*amopi_[h3]+kk] * 0.5; // D1(i,k) djl
}
int h2 = SymmetryPair(symmetry[i],symmetry[l]);
//int ils = ibas_00_sym[h2][i][l];
//int jks = ibas_00_sym[h2][j][k];
//dum -= u_p[d2soff[h2] + INDEX(ils,jks)] * 0.5; // D2s(li,kj)
if ( i != l && k != j ) {
int sil = ( i < l ? 1 : -1 );
int skj = ( k < j ? 1 : -1 );
int ild = ibas_aa_sym[h2][i][l];
int kjd = ibas_aa_sym[h2][k][j];
dum -= u_p[d2aaoff[h2] + ild*gems_aa[h2]+kjd] * sil * skj * 0.5; // -D2aa(il,kj)
dum -= u_p[d2bboff[h2] + ild*gems_aa[h2]+kjd] * sil * skj * 0.5; // -D2bb(il,kj)
//int ilt = ibas_aa_sym[h2][i][l];
//int kjt = ibas_aa_sym[h2][k][j];
//dum += u_p[d2toff[h2] + INDEX(ilt,kjt)] * sil * skj * 0.5; // D210(il,kj)
//dum -= u_p[d2toff_p1[h2] + INDEX(ilt,kjt)] * sil * skj * 0.5; // D211(il,kj)
//dum -= u_p[d2toff_m1[h2] + INDEX(ilt,kjt)] * sil * skj * 0.5; // D21-1(il,kj)
}
int ild = ibas_ab_sym[h2][i][l];
int jkd = ibas_ab_sym[h2][j][k];
dum -= u_p[d2aboff[h2] + ild*gems_ab[h2]+jkd] * 0.5; // D2ab(il,jk)
int lid = ibas_ab_sym[h2][l][i];
int kjd = ibas_ab_sym[h2][k][j];
dum -= u_p[d2aboff[h2] + lid*gems_ab[h2]+kjd] * 0.5; // D2ab(li,kj)
A_p[offset + ijg*gems_ab[h]+klg] = dum;
}
}
offset += gems_ab[h]*gems_ab[h];
}
// G211 constraints:
for (int h = 0; h < nirrep_; h++) {
#pragma omp parallel for schedule (static)
for (int ijg = 0; ijg < gems_ab[h]; ijg++) {
int i = bas_ab_sym[h][ijg][0];
int j = bas_ab_sym[h][ijg][1];
for (int klg = 0; klg < gems_ab[h]; klg++) {
int k = bas_ab_sym[h][klg][0];
int l = bas_ab_sym[h][klg][1];
double dum = -u_p[g2toff_p1[h] + ijg*gems_ab[h]+klg]; // - G2ab(ij,kl)
if ( j==l ) {
int h3 = symmetry[i];
int ii = i - pitzer_offset[h3];
int kk = k - pitzer_offset[h3];
dum += u_p[d1aoff[h3] + ii*amopi_[h3]+kk]; // D1(i,k) djl
}
int h2 = SymmetryPair(symmetry[i],symmetry[l]);
int ild = ibas_ab_sym[h2][i][l];
int kjd = ibas_ab_sym[h2][k][j];
dum -= u_p[d2aboff[h2] + ild*gems_ab[h2]+kjd]; // - D2ab(il,kj)
//int h2 = SymmetryPair(symmetry[i],symmetry[l]);
//int ils = ibas_00_sym[h2][i][l];
//int kjs = ibas_00_sym[h2][k][j];
//dum -= u_p[d2soff[h2] + INDEX(ils,kjs)] * 0.5; // D2s(li,kj)
//if ( i != l && k != j ) {
// int sil = ( i < l ? 1 : -1 );
// int skj = ( k < j ? 1 : -1 );
// int ilt = ibas_aa_sym[h2][i][l];
// int kjt = ibas_aa_sym[h2][k][j];
// dum -= u_p[d2toff_p1[h2] + INDEX(ilt,kjt)] * sil * skj * 0.5; // D211(il,kj)
//}
A_p[offset + ijg*gems_ab[h]+klg] = dum;
}
}
offset += gems_ab[h]*gems_ab[h];
}
// G21-1 constraints:
for (int h = 0; h < nirrep_; h++) {
#pragma omp parallel for schedule (static)
for (int ijg = 0; ijg < gems_ab[h]; ijg++) {
int i = bas_ab_sym[h][ijg][0];
int j = bas_ab_sym[h][ijg][1];
for (int klg = 0; klg < gems_ab[h]; klg++) {
int k = bas_ab_sym[h][klg][0];
int l = bas_ab_sym[h][klg][1];
double dum = -u_p[g2toff_m1[h] + ijg*gems_ab[h]+klg]; // - G2ab(ij,kl)
if ( j == l ) {
int h3 = symmetry[i];
int ii = i - pitzer_offset[h3];
int kk = k - pitzer_offset[h3];
dum += u_p[d1boff[h3] + ii*amopi_[h3]+kk]; // D1(i,k) djl
}
int h2 = SymmetryPair(symmetry[i],symmetry[l]);
int ild = ibas_ab_sym[h2][l][i];
int kjd = ibas_ab_sym[h2][j][k];
dum -= u_p[d2aboff[h2] + ild*gems_ab[h2]+kjd]; // - D2ab(il,kj)
//int h2 = SymmetryPair(symmetry[i],symmetry[l]);
//int ils = ibas_00_sym[h2][i][l];
//int kjs = ibas_00_sym[h2][k][j];
//dum -= u_p[d2soff[h2] + INDEX(ils,kjs)] * 0.5; // D2s(li,kj)
//if ( i != l && k != j ) {
// int sil = ( i < l ? 1 : -1 );
// int skj = ( k < j ? 1 : -1 );
// int ilt = ibas_aa_sym[h2][i][l];
// int kjt = ibas_aa_sym[h2][k][j];
// dum -= u_p[d2toff_m1[h2] + INDEX(ilt,kjt)] * sil * skj * 0.5; // D211(il,kj)
//}
A_p[offset + ijg*gems_ab[h]+klg] = dum;
}
}
offset += gems_ab[h]*gems_ab[h];
}
// contraction condition:
/*int na = nalpha_ - nrstc_ - nfrzc_;
int nb = nbeta_ - nrstc_ - nfrzc_;
int ms = (multiplicity_ - 1)/2;
for (int h = 0; h < nirrep_; h++) {
for (int klg = 0; klg < gems_ab[h]; klg++) {
int k = bas_ab_sym[h][klg][0];
int l = bas_ab_sym[h][klg][1];
double dum = 0.0;
for (int ijg = 0; ijg < gems_ab[h]; ijg++) {
int i = bas_ab_sym[h][ijg][0];
int j = bas_ab_sym[h][ijg][1];
if ( i != j ) continue;
dum += (na+nb)*u_p[g2toff[h] + ijg*gems_ab[h] + klg];
dum += -2.0 * ms * u_p[g2soff[h] + ijg*gems_ab[h] + klg];
}
A_p[offset + k*amo_+l] = dum;
}
}
offset += amo_*amo_;*/
// maximal spin constraint:
/*for (int h = 0; h < nirrep_; h++) {
for (int klg = 0; klg < gems_ab[h]; klg++) {
int k = bas_ab_sym[h][klg][0];
int l = bas_ab_sym[h][klg][1];
double maxs = 0.0;
for (int ijg = 0; ijg < gems_ab[h]; ijg++) {
int i = bas_ab_sym[h][ijg][0];
int j = bas_ab_sym[h][ijg][1];
if ( i != j ) continue;
maxs += u_p[g2toff_p1[h] + ijg*gems_ab[h] + klg];
}
printf("%20.12lf\n",maxs);
A_p[offset + k*amo_+l] = maxs;
}
}
offset += amo_*amo_;
for (int h = 0; h < nirrep_; h++) {
for (int klg = 0; klg < gems_ab[h]; klg++) {
int k = bas_ab_sym[h][klg][0];
int l = bas_ab_sym[h][klg][1];
double maxs = 0.0;
for (int ijg = 0; ijg < gems_ab[h]; ijg++) {
int i = bas_ab_sym[h][ijg][0];
int j = bas_ab_sym[h][ijg][1];
if ( i != j ) continue;
maxs += u_p[g2toff_p1[h] + klg*gems_ab[h] + ijg];
}
A_p[offset + k*amo_+l] = maxs;
}
}
offset += amo_*amo_;*/
}
// G2 portion of A^T.y (spin adapted)
void v2RDMSolver::G2_constraints_ATu_spin_adapted(SharedVector A,SharedVector u){
double * A_p = A->pointer();
double * u_p = u->pointer();
// G200
for (int h = 0; h < nirrep_; h++) {
for (int ijg = 0; ijg < gems_ab[h]; ijg++) {
int i = bas_ab_sym[h][ijg][0];
int j = bas_ab_sym[h][ijg][1];
for (int klg = 0; klg < gems_ab[h]; klg++) {
int k = bas_ab_sym[h][klg][0];
int l = bas_ab_sym[h][klg][1];
double dum = u_p[offset + ijg*gems_ab[h]+klg];
A_p[g2soff[h] + ijg*gems_ab[h]+klg] -= dum;
if ( j == l ) {
int h3 = symmetry[i];
int ii = i - pitzer_offset[h3];
int kk = k - pitzer_offset[h3];
A_p[d1aoff[h3] + ii*amopi_[h3]+kk] += 0.5 * dum;
A_p[d1boff[h3] + ii*amopi_[h3]+kk] += 0.5 * dum;
}
//int h2 = SymmetryPair(symmetry[i],symmetry[l]);
//int ils = ibas_00_sym[h2][i][l];
//int jks = ibas_00_sym[h2][j][k];
//A_p[d2soff[h2] + INDEX(ils,jks)] += dum * 0.5;
if ( i != l && k != j ) {
int sil = ( i < l ? 1 : -1 );
int skj = ( k < j ? 1 : -1 );
int h2 = SymmetryPair(symmetry[i],symmetry[l]);
int ild = ibas_aa_sym[h2][i][l];
int kjd = ibas_aa_sym[h2][k][j];
A_p[d2aaoff[h2] + ild*gems_aa[h2]+kjd] -= 0.5 * dum * sil * skj;
A_p[d2bboff[h2] + ild*gems_aa[h2]+kjd] -= 0.5 * dum * sil * skj;
//int ilt = ibas_aa_sym[h2][i][l];
//int kjt = ibas_aa_sym[h2][k][j];
//A_p[d2toff[h2] + INDEX(ilt,kjt)] -= dum * sil * skj * 0.5; // 10
//A_p[d2toff_p1[h2] + INDEX(ilt,kjt)] -= dum * sil * skj * 0.5; // 11
//A_p[d2toff_m1[h2] + INDEX(ilt,kjt)] -= dum * sil * skj * 0.5; // 1-1
}
int h2 = SymmetryPair(symmetry[i],symmetry[l]);
int ild = ibas_ab_sym[h2][i][l];
int jkd = ibas_ab_sym[h2][j][k];
A_p[d2aboff[h2] + ild*gems_ab[h2]+jkd] += 0.5 * dum;
int lid = ibas_ab_sym[h2][l][i];
int kjd = ibas_ab_sym[h2][k][j];
A_p[d2aboff[h2] + lid*gems_ab[h2]+kjd] += 0.5 * dum;
}
}
offset += gems_ab[h]*gems_ab[h];
}
// G210
for (int h = 0; h < nirrep_; h++) {
for (int ijg = 0; ijg < gems_ab[h]; ijg++) {
int i = bas_ab_sym[h][ijg][0];
int j = bas_ab_sym[h][ijg][1];
for (int klg = 0; klg < gems_ab[h]; klg++) {
int k = bas_ab_sym[h][klg][0];
int l = bas_ab_sym[h][klg][1];
double dum = u_p[offset + ijg*gems_ab[h]+klg];
A_p[g2toff[h] + ijg*gems_ab[h]+klg] -= dum;
if ( j == l ) {
int h3 = symmetry[i];
int ii = i - pitzer_offset[h3];
int kk = k - pitzer_offset[h3];
A_p[d1aoff[h3] + ii*amopi_[h3]+kk] += 0.5 * dum;
A_p[d1boff[h3] + ii*amopi_[h3]+kk] += 0.5 * dum;
}
//int h2 = SymmetryPair(symmetry[i],symmetry[l]);
//int ils = ibas_00_sym[h2][i][l];
//int jks = ibas_00_sym[h2][j][k];
//A_p[d2soff[h2] + INDEX(ils,jks)] -= dum * 0.5;
//if ( i != l && k != j ) {
// int sil = ( i < l ? 1 : -1 );
// int skj = ( k < j ? 1 : -1 );
// int ilt = ibas_aa_sym[h2][i][l];
// int kjt = ibas_aa_sym[h2][k][j];
// A_p[d2toff[h2] + INDEX(ilt,kjt)] += dum * sil * skj * 0.5; // 10
// A_p[d2toff_p1[h2] + INDEX(ilt,kjt)] -= dum * sil * skj * 0.5; // 11
// A_p[d2toff_m1[h2] + INDEX(ilt,kjt)] -= dum * sil * skj * 0.5; // 1-1
//}
if ( i != l && k != j ) {
int sil = ( i < l ? 1 : -1 );
int skj = ( k < j ? 1 : -1 );
int h2 = SymmetryPair(symmetry[i],symmetry[l]);
int ild = ibas_aa_sym[h2][i][l];
int kjd = ibas_aa_sym[h2][k][j];
A_p[d2aaoff[h2] + ild*gems_aa[h2]+kjd] -= 0.5 * dum * sil * skj;
A_p[d2bboff[h2] + ild*gems_aa[h2]+kjd] -= 0.5 * dum * sil * skj;
}
int h2 = SymmetryPair(symmetry[i],symmetry[l]);
int ild = ibas_ab_sym[h2][i][l];
int jkd = ibas_ab_sym[h2][j][k];
A_p[d2aboff[h2] + ild*gems_ab[h2]+jkd] -= 0.5 * dum;
int lid = ibas_ab_sym[h2][l][i];
int kjd = ibas_ab_sym[h2][k][j];
A_p[d2aboff[h2] + lid*gems_ab[h2]+kjd] -= 0.5 * dum;
}
}
offset += gems_ab[h]*gems_ab[h];
}
// G211 constraints:
for (int h = 0; h < nirrep_; h++) {
for (int ijg = 0; ijg < gems_ab[h]; ijg++) {
int i = bas_ab_sym[h][ijg][0];
int j = bas_ab_sym[h][ijg][1];
for (int klg = 0; klg < gems_ab[h]; klg++) {
int k = bas_ab_sym[h][klg][0];
int l = bas_ab_sym[h][klg][1];
double dum = u_p[offset + ijg*gems_ab[h]+klg];
A_p[g2toff_p1[h] + ijg*gems_ab[h]+klg] -= dum; // - G2ab(ij,kl)
if ( j == l ) {
int h3 = symmetry[i];
int ii = i - pitzer_offset[h3];
int kk = k - pitzer_offset[h3];
A_p[d1aoff[h3] + ii*amopi_[h3]+kk] += dum; // D1(i,k) djl
}
int h2 = SymmetryPair(symmetry[i],symmetry[l]);
int ild = ibas_ab_sym[h2][i][l];
int kjd = ibas_ab_sym[h2][k][j];
A_p[d2aboff[h2] + ild*gems_ab[h2]+kjd] -= dum; // - D2ab(il,kj)
//int h2 = SymmetryPair(symmetry[i],symmetry[l]);
//int ils = ibas_00_sym[h2][i][l];
//int kjs = ibas_00_sym[h2][k][j];
//A_p[d2soff[h2] + INDEX(ils,kjs)] -= dum * 0.5;
//if ( i != l && k != j ) {
// int sil = ( i < l ? 1 : -1 );
// int skj = ( k < j ? 1 : -1 );
// int ilt = ibas_aa_sym[h2][i][l];
// int kjt = ibas_aa_sym[h2][k][j];
// A_p[d2toff_p1[h2] + INDEX(ilt,kjt)] -= dum * sil * skj * 0.5;
//}
}
}
offset += gems_ab[h]*gems_ab[h];
}
// G21-1 constraints:
for (int h = 0; h < nirrep_; h++) {
for (int ijg = 0; ijg < gems_ab[h]; ijg++) {
int i = bas_ab_sym[h][ijg][0];
int j = bas_ab_sym[h][ijg][1];
for (int klg = 0; klg < gems_ab[h]; klg++) {
int k = bas_ab_sym[h][klg][0];
int l = bas_ab_sym[h][klg][1];
double dum = u_p[offset + ijg*gems_ab[h]+klg];
A_p[g2toff_m1[h] + ijg*gems_ab[h]+klg] -= dum; // - G2ab(ij,kl)
if ( j == l ) {
int h3 = symmetry[i];
int ii = i - pitzer_offset[h3];
int kk = k - pitzer_offset[h3];
A_p[d1boff[h3] + ii*amopi_[h3]+kk] += dum; // D1(i,k) djl
}
int h2 = SymmetryPair(symmetry[i],symmetry[l]);
int ild = ibas_ab_sym[h2][l][i];
int kjd = ibas_ab_sym[h2][j][k];
A_p[d2aboff[h2] + ild*gems_ab[h2]+kjd] -= dum; // - D2ab(il,kj)
//int h2 = SymmetryPair(symmetry[i],symmetry[l]);
//int ils = ibas_00_sym[h2][i][l];
//int kjs = ibas_00_sym[h2][k][j];
//A_p[d2soff[h2] + INDEX(ils,kjs)] -= dum * 0.5;
//if ( i != l && k != j ) {
// int sil = ( i < l ? 1 : -1 );
// int skj = ( k < j ? 1 : -1 );
// int ilt = ibas_aa_sym[h2][i][l];
// int kjt = ibas_aa_sym[h2][k][j];
// A_p[d2toff_m1[h2] + INDEX(ilt,kjt)] -= dum * sil * skj * 0.5;
//}
}
}
offset += gems_ab[h]*gems_ab[h];
}
// contraction condition:
/*int na = nalpha_ - nrstc_ - nfrzc_;
int nb = nbeta_ - nrstc_ - nfrzc_;
int ms = (multiplicity_ - 1)/2;
for (int h = 0; h < nirrep_; h++) {
for (int klg = 0; klg < gems_ab[h]; klg++) {
int k = bas_ab_sym[h][klg][0];
int l = bas_ab_sym[h][klg][1];
for (int ijg = 0; ijg < gems_ab[h]; ijg++) {
int i = bas_ab_sym[h][ijg][0];
int j = bas_ab_sym[h][ijg][1];
if ( i != j ) continue;
A_p[g2toff[h] + ijg*gems_ab[h] + klg] += (na+nb)*u_p[offset + k*amo_+l];
A_p[g2soff[h] + ijg*gems_ab[h] + klg] += -2.0 * ms * u_p[offset + k*amo_+l];
}
}
}
offset += amo_*amo_;*/
// maximal spin constraint:
/*for (int h = 0; h < nirrep_; h++) {
for (int klg = 0; klg < gems_ab[h]; klg++) {
int k = bas_ab_sym[h][klg][0];
int l = bas_ab_sym[h][klg][1];
double dum = u_p[offset + k * amo_ + l];
for (int ijg = 0; ijg < gems_ab[h]; ijg++) {
int i = bas_ab_sym[h][ijg][0];
int j = bas_ab_sym[h][ijg][1];
if ( i != j ) continue;
A_p[g2toff_p1[h] + ijg*gems_ab[h] + klg] += dum;
}
}
}
offset += amo_*amo_;
for (int h = 0; h < nirrep_; h++) {
for (int klg = 0; klg < gems_ab[h]; klg++) {
int k = bas_ab_sym[h][klg][0];
int l = bas_ab_sym[h][klg][1];
double dum = u_p[offset + k * amo_ + l];
for (int ijg = 0; ijg < gems_ab[h]; ijg++) {
int i = bas_ab_sym[h][ijg][0];
int j = bas_ab_sym[h][ijg][1];
if ( i != j ) continue;
A_p[g2toff_p1[h] + klg*gems_ab[h] + ijg] += dum;
}
}
}
offset += amo_*amo_;*/
}
void v2RDMSolver::G2_constraints_guess(SharedVector u){
double* u_p = u->pointer();
// G2ab constraints:
for (int h = 0; h < nirrep_; h++) {
#pragma omp parallel for schedule (static)
for (int ijg = 0; ijg < gems_ab[h]; ijg++) {
int i = bas_ab_sym[h][ijg][0];
int j = bas_ab_sym[h][ijg][1];
for (int klg = 0; klg < gems_ab[h]; klg++) {
int k = bas_ab_sym[h][klg][0];
int l = bas_ab_sym[h][klg][1];
double dum = 0.0;
if ( j==l ) {
int h3 = symmetry[i];
int ii = i - pitzer_offset[h3];
int kk = k - pitzer_offset[h3];
dum += u_p[d1aoff[h3] + ii*amopi_[h3]+kk]; // D1(i,k) djl
}
int h2 = SymmetryPair(symmetry[i],symmetry[l]);
int ild = ibas_ab_sym[h2][i][l];
int kjd = ibas_ab_sym[h2][k][j];
dum -= u_p[d2aboff[h2] + ild*gems_ab[h2]+kjd]; // - D2ab(il,kj)
u_p[g2aboff[h] + ijg*gems_ab[h]+klg] = dum;
}
}
offset += gems_ab[h]*gems_ab[h];
}
// G2ba constraints:
for (int h = 0; h < nirrep_; h++) {
#pragma omp parallel for schedule (static)
for (int ijg = 0; ijg < gems_ab[h]; ijg++) {
int i = bas_ab_sym[h][ijg][0];
int j = bas_ab_sym[h][ijg][1];
for (int klg = 0; klg < gems_ab[h]; klg++) {
int k = bas_ab_sym[h][klg][0];
int l = bas_ab_sym[h][klg][1];
double dum = 0.0;
if ( j==l ) {
int h3 = symmetry[i];
int ii = i - pitzer_offset[h3];
int kk = k - pitzer_offset[h3];
dum += u_p[d1boff[h3] + ii*amopi_[h3]+kk]; // D1(i,k) djl
}
int h2 = SymmetryPair(symmetry[i],symmetry[l]);
int lid = ibas_ab_sym[h2][l][i];
int jkd = ibas_ab_sym[h2][j][k];
dum -= u_p[d2aboff[h2] + lid*gems_ab[h2]+jkd]; // -D2ab(li,jk)
u_p[g2baoff[h] + ijg*gems_ab[h]+klg] = dum;
}
}
offset += gems_ab[h]*gems_ab[h];
}
// G2aaaa / G2aabb / G2bbaa / G2bbbb
for (int h = 0; h < nirrep_; h++) {
// G2aaaa
#pragma omp parallel for schedule (static)
for (int ijg = 0; ijg < gems_ab[h]; ijg++) {
int i = bas_ab_sym[h][ijg][0];
int j = bas_ab_sym[h][ijg][1];
for (int klg = 0; klg < gems_ab[h]; klg++) {
int k = bas_ab_sym[h][klg][0];
int l = bas_ab_sym[h][klg][1];
int h2 = SymmetryPair(symmetry[i],symmetry[l]);
double dum = 0.0;
if ( j == l ) {
int h3 = symmetry[i];
int ii = i - pitzer_offset[h3];
int kk = k - pitzer_offset[h3];
dum += u_p[d1aoff[h3] + ii*amopi_[h3]+kk]; // D1(i,k) djl
}
if ( i != l && k != j ) {
int sil = ( i < l ? 1 : -1 );
int skj = ( k < j ? 1 : -1 );
int ild = ibas_aa_sym[h2][i][l];
int kjd = ibas_aa_sym[h2][k][j];
dum -= u_p[d2aaoff[h2] + ild*gems_aa[h2]+kjd] * sil * skj; // -D2aa(il,kj)
}
u_p[g2aaoff[h] + ijg*2*gems_ab[h]+klg] = dum;
}
}
// G2bbbb
#pragma omp parallel for schedule (static)
for (int ijg = 0; ijg < gems_ab[h]; ijg++) {
int i = bas_ab_sym[h][ijg][0];
int j = bas_ab_sym[h][ijg][1];
for (int klg = 0; klg < gems_ab[h]; klg++) {
int k = bas_ab_sym[h][klg][0];
int l = bas_ab_sym[h][klg][1];
int h2 = SymmetryPair(symmetry[i],symmetry[l]);
double dum = 0.0;
if ( j == l ) {
int h3 = symmetry[i];
int ii = i - pitzer_offset[h3];
int kk = k - pitzer_offset[h3];
dum += u_p[d1boff[h3] + ii*amopi_[h3]+kk]; // D1(i,k) djl
}
if ( i != l && k != j ) {
int sil = ( i < l ? 1 : -1 );
int skj = ( k < j ? 1 : -1 );
int ild = ibas_aa_sym[h2][i][l];
int kjd = ibas_aa_sym[h2][k][j];
dum -= u_p[d2bboff[h2] + ild*gems_aa[h2]+kjd] * sil * skj; // -D2bb(il,kj)