void Backflow_pf_wf::getLap(Wavefunction_data * wfdata,
int e, Wf_return & lap)
{
getVal(wfdata,e,lap);
for(int d=0; d< ndim+1; d++) {
lap.amp(0,d+1)=gradlap(e,d);
//cout <<"lap.amp(0,d+1) "<<lap.amp(0,d+1)<<endl;
lap.phase(0,d+1)=0;
}
}
//-----------------------------------------------------------------------
void Backflow_pf_wf::getSymmetricVal(Wavefunction_data * wfdata,
int e, Wf_return & val){
Array1 <doublevar> si(1, 0.0);
Array2 <doublevar> vals(1,1,0.0);
val.setVals(vals, si);
}
void BCS_wf::getLap(Wavefunction_data * wfdata,
int e, Wf_return & lap)
{
getVal(wfdata,e,lap);
for(int d=1; d< 5; d++) {
if(spin(e)==0) {
for(int det=0; det < ndet; det++) {
doublevar temp=0;
for(int j=0; j< nelectrons(1); j++) {
temp+=derivatives(e,j,d-1)
*inverse(det)(e,j);
}
//
// unpaired electrons go into extra one-body orbitals, this
// functionality will be resurrected later
//
//for(int j=nelectrons(1); j < nelectrons(0); j++) {
// //error("need to do spin-polarized derivatives");
// temp+=moVal(e,parent->occupation(det,0)(j),d)
// *inverse(det)(e,j);
//}
if(ndet > 1) error("update BCS::getLap() for ndet > 1");
lap.amp(0,d)=parent->magnification_factor*temp;
}
}
else {
for(int det=0; det < ndet; det++) {
doublevar temp=0;
int red=parent->rede(e);
for(int i=0; i< nelectrons(0); i++) {
temp+=derivatives(i+nelectrons(0),red,d-1)
*inverse(det)(i,red);
}
lap.amp(0,d)=parent->magnification_factor*temp;
}
}
}
for(int d=1; d< 5; d++) {
lap.phase(0,d)=0.0;
}
}
void BCS_wf::getVal(Wavefunction_data * wfdata, int e,
Wf_return & val)
{
assert(val.amp.GetDim(0) >=1);
assert(val.amp.GetDim(1) >= 1);
doublevar funcval=0;
for(int det=0; det < ndet; det++) {
funcval += detVal(det);
}
if(fabs(funcval) > 0)
val.amp(0,0)=log(fabs(funcval));
else val.amp(0,0)=-1e3;
double si=sign(funcval);
if(si>0)
val.phase(0,0)=0;
else val.phase(0,0)=pi;
}
void Slat_Jastrow::getVal(Wavefunction_data * wfdata,
int e, Wf_return & val)
{
assert(val.amp.GetDim(0) >= nfunc_);
Wf_return slat_val(nfunc_, 2);
Wf_return jast_val(nfunc_, 2);
Slat_Jastrow_data * dataptr;
recast(wfdata, dataptr);
assert(dataptr != NULL);
slater_wf->getVal(dataptr->slater, e, slat_val);
jastrow_wf->getVal(dataptr->jastrow, e, jast_val);
if ( slat_val.is_complex==1 || jast_val.is_complex==1 )
val.is_complex=1;
for(int i=0; i< nfunc_; i++) {
val.phase(i,0)=slat_val.phase(i,0)+jast_val.phase(i,0);
val.amp(i,0)=slat_val.amp(i,0)+jast_val.amp(i,0); //add the logarithm
}
}
// JK: complex wavefunctions still behave weird, let's try to rewrite even
// this one, not touching cvals now, though
// The most important is setting is_complex, but I do differ at other places
// too.
void Slat_Jastrow::getLap(Wavefunction_data * wfdata, int e,
Wf_return & lap)
{
//cout << "getLap\n";
assert(lap.amp.GetDim(0) >= nfunc_);
assert(lap.amp.GetDim(1) >= 5);
Slat_Jastrow_data * dataptr;
recast(wfdata, dataptr);
assert(dataptr != NULL);
Wf_return slat_lap(nfunc_,5);
Wf_return jast_lap(nfunc_,5);
slater_wf->getLap(dataptr->slater, e, slat_lap);
jastrow_wf->getLap(dataptr->jastrow, e, jast_lap);
if ( slat_lap.is_complex==1 || jast_lap.is_complex==1 )
lap.is_complex=1;
for(int i=0; i< nfunc_; i++)
{
lap.phase(i,0)=slat_lap.phase(i,0)+jast_lap.phase(i,0);
lap.amp(i,0)=slat_lap.amp(i,0)+jast_lap.amp(i,0);
doublevar dotproduct=0;
dcomplex dot(0.0, 0.0);
for(int d=1; d<4; d++)
{
lap.amp(i,d)=slat_lap.amp(i,d)+jast_lap.amp(i,d);
lap.phase(i,d)=slat_lap.phase(i,d)+jast_lap.phase(i,d);
dotproduct+=slat_lap.amp(i,d)*jast_lap.amp(i,d);
lap.cvals(i,d)=slat_lap.cvals(i,d)+jast_lap.cvals(i,d);
dot+=slat_lap.cvals(i,d)*jast_lap.cvals(i,d);
}
lap.amp(i,4)=slat_lap.amp(i,4)+jast_lap.amp(i,4)
+2*dotproduct;
lap.phase(i,4)=slat_lap.phase(i,4)+jast_lap.phase(i,4);
lap.cvals(i,4)=slat_lap.cvals(i,4)+jast_lap.cvals(i,4)
+2.0*dot;
}
}
void Slat_Jastrow::getSymmetricVal(Wavefunction_data * wfdata,
int e, Wf_return & val){
Wf_return slat_val(nfunc_, 2);
Wf_return jast_val(nfunc_, 2);
Slat_Jastrow_data * dataptr;
recast(wfdata, dataptr);
assert(dataptr != NULL);
slater_wf->getSymmetricVal(dataptr->slater, e, slat_val);
jastrow_wf->getSymmetricVal(dataptr->jastrow, e, jast_val);
//cout <<"slat_val.amp(0,0) "<<slat_val.amp(0,0)<<" jast_val.amp(0,0) "<<jast_val.amp(0,0)<<endl;
for(int i=0; i< nfunc_; i++) {
val.amp(i,0)=slat_val.amp(i,0)+jast_val.amp(i,0); //add the logarithm
}
}
void Backflow_pf_wf::getVal(Wavefunction_data * wfdata, int e,
Wf_return & val)
{
Array1 <doublevar> si(1, 0.0);
Array2 <doublevar> vals(1,1,0.0);
assert(val.amp.GetDim(0) >=1);
assert(val.amp.GetDim(1) >= 1);
doublevar funcval=0;
for (int pf=0;pf<npf;pf++)
funcval += parent->pfkeeper.pfwt(pf)*pfaffVal(pf);
if(fabs(funcval) > 0)
vals(0,0)=log(fabs(funcval));
else
vals(0,0)=-1e3;
si(0)=sign(funcval);
val.setVals(vals, si);
}