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operatorUtilities.C
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operatorUtilities.C
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/*
Developed by Sandeep Sharma and Garnet K.-L. Chan, 2012
Copyright (c) 2012, Garnet K.-L. Chan
This program is integrated in Molpro with the permission of
Sandeep Sharma and Garnet K.-L. Chan
*/
#include "IntegralMatrix.h"
#include "StackBaseOperator.h"
#include "csf.h"
#include "couplingCoeffs.h"
#include "operatorfunctions.h"
#include "operatorloops.h"
#include "distribute.h"
#include "tensor_operator.h"
#include "SpinQuantum.h"
#include "pario.h"
#include "enumerator.h"
//using namespace SpinAdapted::operatorfunctions;
bool SpinAdapted::StackSparseMatrix::nonZeroTensorComponent(Csf& c1, SpinQuantum& opsym, Csf& ladder, int& nonzeroindex, double& cleb)
{
if (!dmrginp.spinAdapted()) {
double clebsp = Symmetry::spatial_cg(ladder.sym_is().getirrep(), opsym.get_symm().getirrep(), c1.sym_is().getirrep(), ladder.row(), 0, c1.row());
if(c1.n_is() == ladder.n_is() + opsym.get_n() && c1.S.getirrep() == ladder.S.getirrep()+opsym.get_s().getirrep() &&
fabs(clebsp) >=1.0e-14) {
nonzeroindex = 0;
cleb = 1.0;
return true;
}
else
return false;
}
nonzeroindex = 0;
cleb = 0.0;
bool found = false;
int spin = opsym.get_s().getirrep();
for (int Lz = 0; Lz< Symmetry::sizeofIrrep(opsym.get_symm().getirrep())&&!found; Lz++)
for (int sz=spin; sz>-spin-1&&!found; sz-=2)
{
cleb = Symmetry::spatial_cg(ladder.sym_is().getirrep(), opsym.get_symm().getirrep(), c1.sym_is().getirrep(), ladder.row(), Lz, c1.row());
cleb *= cg(ladder.S.getirrep(), spin, c1.S.getirrep(), ladder.Sz, sz, c1.Sz);
if (fabs(cleb) >= 1.0e-14)
found = true;
else
nonzeroindex++;
}
return found;
}
std::vector<double> SpinAdapted::StackSparseMatrix::calcMatrixElements(Csf& c1, TensorOp& Top, Csf& c2, vector<bool>& backupSlater1, vector<bool>& backupSlater2)
{
vector< vector<double> >& szops = Top.Szops;
vector<int>& optypes = Top.optypes;
std::vector<double> elements(szops.size(), 0.0);
int slatersize = backupSlater1.size();
for (int isz=0; isz<szops.size(); isz++)
for (map<Slater, double>::iterator it1 = c1.det_rep.begin(); it1!= c1.det_rep.end(); it1++)
for (map<Slater, double>::iterator it2 = c2.det_rep.begin(); it2!= c2.det_rep.end(); it2++) {
vector<double>& sz = szops[isz];
for (int j=0; j<sz.size(); j++) {
if (fabs(sz[j]) < 1.0e-14)
continue;
vector<int>& Ind = Top.opindices[j]; //Indices of c and d operators
Slater &s1 = const_cast<Slater&>((*it1).first);
Slater &s2 = const_cast<Slater&>((*it2).first);
const double &d1 = (*it1).second, &d2 = (*it2).second;
int sign1 = s1.getSign(), sign2 = s2.getSign();
for (int i=0; i<slatersize; i++) {
//backupSlater1[i] = s1.get_orbstring().get_occ_rep()[i];
backupSlater2[i] = s2.get_orbstring().get_occ_rep()[i];
}
for (int k=Ind.size()-1; k>=0; k--) { //go from high to low
if (optypes[k] == 1) s2.c(Ind[k]);
else s2.d(Ind[k]);
if (s2.isempty())
break;
}
elements[isz] += sz[j]*d1*d2*(s1.trace(s2));
for (int i=0; i<slatersize; i++) {
//s1.get_orbstring().get_occ_rep()[i] = backupSlater1[i];
s2.get_orbstring().get_occ_rep()[i] = backupSlater2[i];
}
s1.setSign(sign1); s2.setSign(sign2);
s1.setempty(false); s2.setempty(false);
}
}
return elements;
}
double SpinAdapted::StackSparseMatrix::calcMatrixElements(Csf& c1, TensorOp& Top, Csf& c2, vector<bool>& backupSlater1, vector<bool>& backupSlater2, int isz)
{
vector< vector<double> >& szops = Top.Szops;
vector<int>& optypes = Top.optypes;
double element = 0.0;
int slatersize = backupSlater1.size();
for (map<Slater, double>::iterator it1 = c1.det_rep.begin(); it1!= c1.det_rep.end(); it1++)
for (map<Slater, double>::iterator it2 = c2.det_rep.begin(); it2!= c2.det_rep.end(); it2++){
vector<double>& sz = szops[isz];
for (int j=0; j<sz.size(); j++) {
if (fabs(sz[j]) < 1.0e-14)
continue;
vector<int>& Ind = Top.opindices[j]; //Indices of c and d operators
Slater &s1 = const_cast<Slater&>((*it1).first);
Slater &s2 = const_cast<Slater&>((*it2).first);
const double &d1 = (*it1).second, &d2 = (*it2).second;
int sign1 = s1.getSign(), sign2 = s2.getSign();
for (int i=0; i<slatersize; i++)
backupSlater2[i] = s2.get_orbstring().get_occ_rep()[i];
for (int k=Ind.size()-1; k>=0; k--) { //go from high to low
if (optypes[k] == 1) s2.c(Ind[k]);
else s2.d(Ind[k]);
if (s2.isempty())
break;
}
element += sz[j]*d1*d2*(s1.trace(s2));
for (int i=0; i<slatersize; i++)
s2.get_orbstring().get_occ_rep()[i] = backupSlater2[i];
s1.setSign(sign1); s2.setSign(sign2);
s1.setempty(false); s2.setempty(false);
}
}
return element;
}
// s*s -> 0
double SpinAdapted::StackSparseMatrix::calcCompfactor(int i, int j, int k, int l, int spin, CompType comp, const TwoElectronArray& v_2, int integralIndex)
{
if (!dmrginp.spinAdapted()) {
if (comp == CD)
return 0.5*(-v_2(i, k, l, j) - v_2(k, i, j, l)
+ v_2(k, i, l, j) + v_2(i, k, j, l));
else if (comp == DD)
return 0.5*(v_2(i, j, l, k));
}
double cleb = clebsch(spin, spin, spin, -spin, 0, 0);
double factor = 0.0;
if (fabs(cleb) <= 1.0e-14)
return 0.0;
if (comp == CD && spin==0) {
int Ind10 = dmrginp.spatial_to_spin()[i], Ind11 = dmrginp.spatial_to_spin()[j], Ind20 = dmrginp.spatial_to_spin()[k], Ind21 = dmrginp.spatial_to_spin()[l];
factor += 0.5*(-v_2(Ind10, Ind20, Ind21, Ind11) - v_2(Ind20, Ind10, Ind11, Ind21)
+ v_2(Ind20, Ind10, Ind21, Ind11) + v_2(Ind10, Ind20, Ind11, Ind21))/cleb/2.;
Ind10 = dmrginp.spatial_to_spin()[i], Ind11 = dmrginp.spatial_to_spin()[j], Ind20 = dmrginp.spatial_to_spin()[k]+1, Ind21 = dmrginp.spatial_to_spin()[l]+1;
factor += 0.5*(-v_2(Ind10, Ind20, Ind21, Ind11) - v_2(Ind20, Ind10, Ind11, Ind21)
+ v_2(Ind20, Ind10, Ind21, Ind11) + v_2(Ind10, Ind20, Ind11, Ind21))/cleb/2.;
Ind10 = dmrginp.spatial_to_spin()[i]+1, Ind11 = dmrginp.spatial_to_spin()[j]+1, Ind20 = dmrginp.spatial_to_spin()[k], Ind21 = dmrginp.spatial_to_spin()[l];
factor += 0.5*(-v_2(Ind10, Ind20, Ind21, Ind11) - v_2(Ind20, Ind10, Ind11, Ind21)
+ v_2(Ind20, Ind10, Ind21, Ind11) + v_2(Ind10, Ind20, Ind11, Ind21))/cleb/2.;
Ind10 = dmrginp.spatial_to_spin()[i]+1, Ind11 = dmrginp.spatial_to_spin()[j]+1, Ind20 = dmrginp.spatial_to_spin()[k]+1, Ind21 = dmrginp.spatial_to_spin()[l]+1;
factor += 0.5*(-v_2(Ind10, Ind20, Ind21, Ind11) - v_2(Ind20, Ind10, Ind11, Ind21)
+ v_2(Ind20, Ind10, Ind21, Ind11) + v_2(Ind10, Ind20, Ind11, Ind21))/cleb/2.;
}
else if (comp == CD && spin==2) {
int Ind10 = dmrginp.spatial_to_spin()[i], Ind11 = dmrginp.spatial_to_spin()[j]+1, Ind20 = dmrginp.spatial_to_spin()[k]+1, Ind21 = dmrginp.spatial_to_spin()[l];
factor += -0.5*(-v_2(Ind10, Ind20, Ind21, Ind11) - v_2(Ind20, Ind10, Ind11, Ind21)
+ v_2(Ind20, Ind10, Ind21, Ind11) + v_2(Ind10, Ind20, Ind11, Ind21))/cleb;
}
else if (comp == DD && spin==0) {
int Ind10 = dmrginp.spatial_to_spin()[i], Ind11 = dmrginp.spatial_to_spin()[j]+1, Ind20 = dmrginp.spatial_to_spin()[k], Ind21 = dmrginp.spatial_to_spin()[l]+1;
factor += 0.5*(v_2(Ind10, Ind11, Ind21, Ind20))/cleb/2.;
Ind10 = dmrginp.spatial_to_spin()[i], Ind11 = dmrginp.spatial_to_spin()[j]+1, Ind20 = dmrginp.spatial_to_spin()[k]+1, Ind21 = dmrginp.spatial_to_spin()[l];
factor += -0.5*(v_2(Ind10, Ind11, Ind21, Ind20))/cleb/2.;
Ind10 = dmrginp.spatial_to_spin()[i]+1, Ind11 = dmrginp.spatial_to_spin()[j], Ind20 = dmrginp.spatial_to_spin()[k], Ind21 = dmrginp.spatial_to_spin()[l]+1;
factor += -0.5*(v_2(Ind10, Ind11, Ind21, Ind20))/cleb/2.;
Ind10 = dmrginp.spatial_to_spin()[i]+1, Ind11 = dmrginp.spatial_to_spin()[j], Ind20 = dmrginp.spatial_to_spin()[k]+1, Ind21 = dmrginp.spatial_to_spin()[l];
factor += 0.5*(v_2(Ind10, Ind11, Ind21, Ind20))/cleb/2.;
}
else if (comp == DD && spin==2) {
int Ind10 = dmrginp.spatial_to_spin()[i], Ind11 = dmrginp.spatial_to_spin()[j], Ind20 = dmrginp.spatial_to_spin()[k], Ind21 = dmrginp.spatial_to_spin()[l];
//cout <<Ind10<<" "<<Ind11<<" "<<Ind20<<" "<<Ind21<<endl;
factor = 0.5*(v_2(Ind10, Ind11, Ind21, Ind20))/cleb;
}
return factor;
}
double SpinAdapted::StackSparseMatrix::calcCompfactor(TensorOp& op1, TensorOp& op2, CompType comp, const TwoElectronArray& v_2, int integralIndex)
{
double factor = 0.0;
vector<double>& iSz1 = op1.Szops[0];
bool found = false;
for (int ilz2=0; ilz2 <op2.rows; ilz2++)
for (int sz2=-op2.Spin; sz2< (dmrginp.spinAdapted() ? op2.Spin+1 : -op2.Spin+1); sz2+=2) {
if (found) break;
int ilz1 = 0;
int sz2index = dmrginp.spinAdapted() ? ilz2*(op2.Spin+1)+(-sz2+op2.Spin)/2 : 0;
std::vector<double>& iSz2 = op2.Szops[sz2index];
double cleb = clebsch(op1.Spin, op1.Spin, op2.Spin, sz2, 0, 0);
cleb *= Symmetry::spatial_cg(op1.irrep, op2.irrep, 0, ilz1, ilz2, 0);
if (fabs(cleb) <= 1.0e-14)
continue;
else
found = true;
int i1, i2;
for (i1=0; i1<iSz1.size(); i1++)
for (i2 =0; i2<iSz2.size(); i2++) {
vector<int>& Ind1 = op1.opindices[i1], &Ind2 = op2.opindices[i2];
if (comp == CD) {
factor += 0.5*(-v_2(Ind1[0], Ind2[0], Ind2[1], Ind1[1]) - v_2(Ind2[0], Ind1[0], Ind1[1], Ind2[1])
+ v_2(Ind2[0], Ind1[0], Ind2[1], Ind1[1]) + v_2(Ind1[0], Ind2[0], Ind1[1], Ind2[1]))*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == DD) {
factor += 0.5*v_2(Ind1[0], Ind1[1], Ind2[1], Ind2[0])*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == CCD) {
factor += 0.5*(v_2(Ind1[0], Ind1[1], Ind2[0], Ind1[2]) - v_2(Ind1[1], Ind1[0], Ind2[0], Ind1[2]) )*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == CDD) {
factor += 0.5*(v_2(Ind2[0], Ind1[0], Ind1[2], Ind1[1]) - v_2(Ind1[0], Ind2[0], Ind1[2], Ind1[1]) )*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == C) {
if (op1.dn() + op2.dn() == 0) {
factor += 0.5*v_1[integralIndex](Ind1[0], Ind2[0])*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else { // D
factor += 0.5*(v_cc[integralIndex](Ind2[0], Ind1[0]) - v_cc[integralIndex](Ind1[0], Ind2[0]))*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
}
}
}
return factor;
}
double SpinAdapted::StackSparseMatrix::calcCompfactor(TensorOp& op1, TensorOp& op2, CompType comp, int op2index, const TwoElectronArray& v_2, int integralIndex)
{
if(!dmrginp.spinAdapted())
return calcCompfactor(op1, op2, comp, v_2, integralIndex);
double factor = 0.0;
vector<double>& iSz2 = op2.Szops[op2index];
bool found = false;
for (int ilz1=0; ilz1 <op1.rows; ilz1++)
for (int sz1=-op1.Spin; sz1< op1.Spin+1; sz1+=2) {
if (found) break;
int ilz2 = op2index/(op2.Spin+1);
int sz2index = (op2index - ilz2*(op2.Spin+1)), sz2 = op2.Spin - 2*sz2index;
std::vector<double>& iSz1 = op1.Szops[ilz1*(op1.Spin+1)+(-sz1+op1.Spin)/2];
//double cleb = cleb_(op1.Spin, sz1, op2.Spin, sz2, 0, 0);
double cleb = clebsch(op1.Spin, sz1, op2.Spin, sz2, 0, 0);
cleb *= Symmetry::spatial_cg(op1.irrep, op2.irrep, 0, ilz1, ilz2, 0);
if (fabs(cleb) <= 1.0e-14)
continue;
else
found = true;
int i1, i2;
for (i1=0; i1<iSz1.size(); ++i1)
for (i2 =0; i2<iSz2.size(); ++i2) {
vector<int>& Ind1 = op1.opindices[i1], &Ind2 = op2.opindices[i2];
if (comp == CD) {
factor += (-v_2(Ind1[0], Ind2[0], Ind2[1], Ind1[1]) +
v_2(Ind2[0], Ind1[0], Ind2[1], Ind1[1]))*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == DD) {
factor += 0.5*(v_2(Ind1[0], Ind1[1], Ind2[1], Ind2[0]))*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == CCD) {
factor += v_2(Ind1[0], Ind1[1], Ind2[0], Ind1[2])*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == CDD) {
factor += 0.5*(v_2(Ind2[0], Ind1[0], Ind1[2], Ind1[1]) - v_2(Ind1[0], Ind2[0], Ind1[2], Ind1[1]) )*iSz1.at(i1)*iSz2.at(i2)/cleb;
//factor += 0.5*(v_2(Ind2[0], Ind1[0], Ind1[1], Ind1[2]) - v_2(Ind1[0], Ind2[0], Ind1[1], Ind1[2]) )*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == C) {
if (op1.dn() + op2.dn() == 0) {
factor += 0.5*v_1[integralIndex](Ind1[0], Ind2[0])*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else { // D
factor += 0.5*(v_cc[integralIndex](Ind2[0], Ind1[0]) - v_cc[integralIndex](Ind1[0], Ind2[0]))*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
}
else {
abort();
}
}
}
return factor;
}
double SpinAdapted::StackSparseMatrix::calcCompfactor(TensorOp& op1, TensorOp& op2, CompType comp, const CCCDArray& vcccd) {
double factor = 0.0;
vector<double>& iSz1 = op1.Szops[0];
bool found = false;
for (int ilz2=0; ilz2 <op2.rows; ilz2++)
for (int sz2=-op2.Spin; sz2< (dmrginp.spinAdapted() ? op2.Spin+1 : -op2.Spin+1); sz2+=2) {
if (found) break;
int ilz1 = 0;
int sz2index = dmrginp.spinAdapted() ? ilz2*(op2.Spin+1)+(-sz2+op2.Spin)/2 : 0;
std::vector<double>& iSz2 = op2.Szops[sz2index];
double cleb = clebsch(op1.Spin, op1.Spin, op2.Spin, sz2, 0, 0);
cleb *= Symmetry::spatial_cg(op1.irrep, op2.irrep, 0, ilz1, ilz2, 0);
if (fabs(cleb) <= 1.0e-14)
continue;
else
found = true;
int i1, i2;
for (i1=0; i1<iSz1.size(); ++i1)
for (i2 =0; i2<iSz2.size(); ++i2) {
vector<int>& Ind1 = op1.opindices[i1], &Ind2 = op2.opindices[i2];
if (comp == CD) {
if (op2.dn() == 2) {
factor += 0.5*vcccd(Ind1[0],Ind2[0],Ind2[1],Ind1[1])*iSz1.at(i1)*iSz2.at(i2)/cleb;
} else {
factor += 0.5*vcccd(Ind2[1],Ind2[0],Ind1[1],Ind1[0])*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
} else if (comp == DD) {
if (op1.dn() == 2) {
factor += 0.5*vcccd(Ind1[0],Ind1[1],Ind2[0],Ind2[1])*iSz1.at(i1)*iSz2.at(i2)/cleb;
} else { // CC_comp
factor += 0.5*vcccd(Ind1[1],Ind1[0],Ind2[1],Ind2[0])*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
} else if (comp == CCD) { // two cases CDD and CCC
if (op1.dn() == 3) { // CCC
factor += (1./6) * vcccd(Ind1[0], Ind1[1], Ind1[2], Ind2[0])*iSz1.at(i1)*iSz2.at(i2)/cleb;
} else { // CDD
factor += 0.5 * vcccd(Ind2[0], Ind1[2], Ind1[1], Ind1[0]) *iSz1.at(i1)*iSz2.at(i2)/cleb;
}
} else if (comp == CDD) {
if (op1.dn() == -3) {
factor += (1./6) * vcccd(Ind1[2], Ind1[1], Ind1[0], Ind2[0])*iSz1.at(i1)*iSz2.at(i2)/cleb;
} else {
factor += 0.5 * vcccd(Ind2[0], Ind1[0], Ind1[1], Ind1[2])*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
} else {
abort();
}
}
}
return factor;
}
double SpinAdapted::StackSparseMatrix::calcCompfactor(TensorOp& op1, TensorOp& op2, CompType comp, int op2index, const CCCDArray& vcccd) {
if(!dmrginp.spinAdapted())
return calcCompfactor(op1, op2, comp, vcccd);
pout << "Sorry, SpinAdapted BCS calculation not implemented" << endl;
abort();
return 0.;
}
double SpinAdapted::StackSparseMatrix::calcCompfactor(TensorOp& op1, TensorOp& op2, CompType comp, const CCCCArray& vcccc) {
double factor = 0.0;
vector<double>& iSz1 = op1.Szops[0];
bool found = false;
for (int ilz2=0; ilz2 <op2.rows; ilz2++)
for (int sz2=-op2.Spin; sz2< (dmrginp.spinAdapted() ? op2.Spin+1 : -op2.Spin+1); sz2+=2) {
if (found) break;
int ilz1 = 0;
int sz2index = dmrginp.spinAdapted() ? ilz2*(op2.Spin+1)+(-sz2+op2.Spin)/2 : 0;
std::vector<double>& iSz2 = op2.Szops[sz2index];
double cleb = clebsch(op1.Spin, op1.Spin, op2.Spin, sz2, 0, 0);
cleb *= Symmetry::spatial_cg(op1.irrep, op2.irrep, 0, ilz1, ilz2, 0);
if (fabs(cleb) <= 1.0e-14)
continue;
else
found = true;
int i1, i2;
for (i1=0; i1<iSz1.size(); ++i1)
for (i2 =0; i2<iSz2.size(); ++i2) {
vector<int>& Ind1 = op1.opindices[i1], Ind2 = op2.opindices[i2];
if (comp == DD) {
factor += 0.25 * vcccc(Ind1[0], Ind1[1], Ind2[0], Ind2[1]) *iSz1.at(i1)*iSz2.at(i2)/cleb;
} else if (comp == CCD) {
factor += (1./6) * vcccc(Ind2[0], Ind1[2], Ind1[1], Ind1[0]) * iSz1.at(i1)*iSz2.at(i2)/cleb;
} else if (comp == CDD) {
factor += (1./6) * vcccc(Ind2[0], Ind1[0], Ind1[1], Ind1[2]) * iSz1.at(i1)*iSz2.at(i2)/cleb;
} else {
abort();
}
}
}
return factor;
}
double SpinAdapted::StackSparseMatrix::calcCompfactor(TensorOp& op1, TensorOp& op2, CompType comp, const PerturbTwoElectronArray& v_2, int integralIndex)
{
double factor = 0.0;
vector<double>& iSz1 = op1.Szops[0];
bool found = false;
for (int ilz2=0; ilz2 <op2.rows; ilz2++)
for (int sz2=-op2.Spin; sz2< (dmrginp.spinAdapted() ? op2.Spin+1 : -op2.Spin+1); sz2+=2) {
if (found) break;
int ilz1 = 0;
int sz2index = dmrginp.spinAdapted() ? ilz2*(op2.Spin+1)+(-sz2+op2.Spin)/2 : 0;
std::vector<double>& iSz2 = op2.Szops[sz2index];
double cleb = clebsch(op1.Spin, op1.Spin, op2.Spin, sz2, 0, 0);
cleb *= Symmetry::spatial_cg(op1.irrep, op2.irrep, 0, ilz1, ilz2, 0);
if (fabs(cleb) <= 1.0e-14)
continue;
else
found = true;
int i1, i2;
for (i1=0; i1<iSz1.size(); i1++)
for (i2 =0; i2<iSz2.size(); i2++) {
vector<int>& Ind1 = op1.opindices[i1], Ind2 = op2.opindices[i2];
if (comp == CDD_CD) {
factor += (v_2(Ind1[0], Ind2[0], Ind1[1], Ind2[1])-v_2(Ind1[0], Ind2[0], Ind2[1], Ind1[1]) )*iSz1.at(i1)*iSz2.at(i2)/cleb;
//factor += (v_2(Ind1[0], Ind2[0], Ind1[1], Ind2[1])- v_2(Ind1[0], Ind2[0], Ind2[1], Ind1[1]))*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == CCD_CD){
factor += (v_2(Ind2[0], Ind1[0], Ind2[1], Ind1[1])-v_2(Ind1[0], Ind2[0], Ind2[1], Ind1[1]))*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == DD) {
//factor += 0.5*v_2(Ind1[0], Ind1[1], Ind2[1], Ind2[0])*iSz1.at(i1)*iSz2.at(i2)/cleb;
factor += v_2(Ind1[0], Ind1[1], Ind2[1], Ind2[0])*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == CDD) {
//factor += v_2(Ind1[0], Ind2[0], Ind2[2], Ind2[1])*iSz1.at(i1)*iSz2.at(i2)/cleb;
factor += (v_2(Ind1[0], Ind2[0], Ind2[2], Ind2[1]))*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == CCD) {
//factor += v_2(Ind1[0], Ind2[0], Ind2[2], Ind2[1])*iSz1.at(i1)*iSz2.at(i2)/cleb;
factor += (v_2(Ind1[0], Ind1[1], Ind2[0], Ind1[2]))*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else {
assert(false);
}
}
}
return factor;
}
double SpinAdapted::StackSparseMatrix::calcCompfactor(TensorOp& op1, TensorOp& op2, CompType comp, int op2index, const PerturbTwoElectronArray& v_2, int integralIndex)
{
if(!dmrginp.spinAdapted())
return calcCompfactor(op1, op2, comp, v_2, integralIndex);
double factor = 0.0;
vector<double>& iSz2 = op2.Szops[op2index];
bool found = false;
for (int ilz1=0; ilz1 <op1.rows; ilz1++)
for (int sz1=-op1.Spin; sz1< op1.Spin+1; sz1+=2) {
if (found) break;
int ilz2 = op2index/(op2.Spin+1);
int sz2index = (op2index - ilz2*(op2.Spin+1)), sz2 = op2.Spin - 2*sz2index;
std::vector<double>& iSz1 = op1.Szops[ilz1*(op1.Spin+1)+(-sz1+op1.Spin)/2];
//double cleb = cleb_(op1.Spin, sz1, op2.Spin, sz2, 0, 0);
double cleb = clebsch(op1.Spin, sz1, op2.Spin, sz2, 0, 0);
cleb *= Symmetry::spatial_cg(op1.irrep, op2.irrep, 0, ilz1, ilz2, 0);
if (fabs(cleb) <= 1.0e-14)
continue;
else
found = true;
int i1, i2;
for (i1=0; i1<iSz1.size(); i1++)
for (i2 =0; i2<iSz2.size(); i2++) {
vector<int>& Ind1 = op1.opindices[i1], Ind2 = op2.opindices[i2];
if (comp == CDD_CD) {
//factor += 0.5*(-v_2(Ind1[0], Ind2[0], Ind2[1], Ind1[1])
// + v_2(Ind1[0], Ind2[0], Ind1[1], Ind2[1]))*iSz1.at(i1)*iSz2.at(i2)/cleb;
factor += (v_2(Ind1[0], Ind2[0], Ind1[1], Ind2[1])-v_2(Ind1[0], Ind2[0], Ind2[1], Ind1[1])) *iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == CCD_CD){
factor += (v_2(Ind2[0], Ind1[0], Ind2[1], Ind1[1])-v_2(Ind1[0], Ind2[0], Ind2[1], Ind1[1]))*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == DD) {
//factor += 0.5*v_2(Ind1[0], Ind1[1], Ind2[1], Ind2[0])*iSz1.at(i1)*iSz2.at(i2)/cleb;
factor += v_2(Ind1[0], Ind1[1], Ind2[1], Ind2[0])*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == CDD) {
factor += v_2(Ind1[0], Ind2[0], Ind2[2], Ind2[1])*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else if (comp == CCD) {
//factor += v_2(Ind1[0], Ind2[0], Ind2[2], Ind2[1])*iSz1.at(i1)*iSz2.at(i2)/cleb;
factor += (v_2(Ind1[0], Ind1[1], Ind2[0], Ind1[2]))*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else {
assert(false);
}
}
}
return factor;
}
double SpinAdapted::StackSparseMatrix::calcCompfactor(TensorOp& op1, TensorOp& op2, CompType comp, const OneElectronArray& v_1, int integralIndex)
{
double factor = 0.0;
vector<double>& iSz1 = op1.Szops[0];
bool found = false;
for (int ilz2=0; ilz2 <op2.rows; ilz2++)
for (int sz2=-op2.Spin; sz2< (dmrginp.spinAdapted() ? op2.Spin+1 : -op2.Spin+1); sz2+=2) {
if (found) break;
int ilz1 = 0;
int sz2index = dmrginp.spinAdapted() ? ilz2*(op2.Spin+1)+(-sz2+op2.Spin)/2 : 0;
std::vector<double>& iSz2 = op2.Szops[sz2index];
double cleb = clebsch(op1.Spin, op1.Spin, op2.Spin, sz2, 0, 0);
cleb *= Symmetry::spatial_cg(op1.irrep, op2.irrep, 0, ilz1, ilz2, 0);
if (fabs(cleb) <= 1.0e-14)
continue;
else
found = true;
int i1, i2;
for (i1=0; i1<iSz1.size(); i1++)
for (i2 =0; i2<iSz2.size(); i2++) {
vector<int>& Ind1 = op1.opindices[i1], Ind2 = op2.opindices[i2];
if (comp == C) {
factor += v_1(Ind1[0], Ind2[0])*iSz1.at(i1)*iSz2.at(i2)/cleb;
}
else {
assert(false);
}
}
}
return factor;
}
double SpinAdapted::StackSparseMatrix::calcCompfactor(TensorOp& op1, TensorOp& op2, CompType comp, int op2index, const CCCCArray& vcccc) {
if(!dmrginp.spinAdapted())
return calcCompfactor(op1, op2, comp, vcccc);
pout << "Sorry, SpinAdapted BCS calculation not implemented" << endl;
abort();
return 0.;
}