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Pseudopotential updates #445

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Pseudopotential updates #445

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63 changes: 39 additions & 24 deletions src/madness/chem/gth_pseudopotential.h
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Original file line number Diff line number Diff line change
Expand Up @@ -91,7 +91,7 @@ class ProjRLMFunctor : public FunctionFunctorInterface<double,3> {

ProjRLMFunctor(double alpha, int l, int m, int i, const coord_3d& center)
: alpha(alpha), l(l), m(m), i(i), center(center) {
specialpts.push_back(coord_3d(0.0));
specialpts.push_back(center);
sqrtPI = std::sqrt(constants::pi);
itmp = 2*l + (4*i-1);
itmp2 = 2*(i-1);
Expand Down Expand Up @@ -486,33 +486,44 @@ class GTHPseudopotential {
double h00 = 0.0; xmlLnlproj->Attribute("h00", &h00); t_hlij(lvalue, 0, 0) = h00;
double h11 = 0.0; xmlLnlproj->Attribute("h11", &h11); t_hlij(lvalue, 1, 1) = h11;
double h22 = 0.0; xmlLnlproj->Attribute("h22", &h22); t_hlij(lvalue, 2, 2) = h22;

// read off-diag terms in directly, since PBE PSPs don't follow the LDA relations
double h01 = 0.0; xmlLnlproj->Attribute("h01", &h01); t_hlij(lvalue, 0, 1) = h01;
t_hlij(lvalue, 1, 0) = t_hlij(lvalue, 0, 1);
double h02 = 0.0; xmlLnlproj->Attribute("h02", &h02); t_hlij(lvalue, 0, 2) = h02;
t_hlij(lvalue, 2, 0) = t_hlij(lvalue, 0, 2);
double h12 = 0.0; xmlLnlproj->Attribute("h12", &h12); t_hlij(lvalue, 1, 2) = h12;
t_hlij(lvalue, 2, 1) = t_hlij(lvalue, 1, 2);

// we don't use k terms, so for now these are just set to zero and not included in the file
double k00 = 0.0; xmlLnlproj->Attribute("k00", &k00); t_klij(lvalue, 0, 0) = k00;
double k11 = 0.0; xmlLnlproj->Attribute("k11", &k11); t_klij(lvalue, 1, 1) = k11;
double k22 = 0.0; xmlLnlproj->Attribute("k22", &k22); t_klij(lvalue, 2, 2) = k22;
}
// off-diagonal elements
if (lmax >= 0) {
t_hlij(0, 0, 1) = -1./2.*std::sqrt(3./5.)*t_hlij(0, 1, 1);
t_hlij(0, 1, 0) = t_hlij(0, 0, 1);
t_hlij(0, 0, 2) = 1./2.*std::sqrt(5./21.)*t_hlij(0, 2, 2);
t_hlij(0, 2, 0) = t_hlij(0, 0, 2);
t_hlij(0, 1, 2) = -1./2.*std::sqrt(100./63.)*t_hlij(0, 2, 2);
t_hlij(0, 2, 1) = t_hlij(0, 1, 2);
} if (lmax >= 1) {
t_hlij(1, 0, 1) = -1./2.*std::sqrt(5./7.)*t_hlij(1, 1, 1);
t_hlij(1, 1, 0) = t_hlij(1, 0, 1);
t_hlij(1, 0, 2) = 1./6.*std::sqrt(35./11.)*t_hlij(1, 2, 2);
t_hlij(1, 2, 0) = t_hlij(1, 0, 2);
t_hlij(1, 1, 2) = -1./6.*14./std::sqrt(11.)*t_hlij(1, 2, 2);
t_hlij(1, 2, 1) = t_hlij(1, 1, 2);
} if (lmax >= 2) {
t_hlij(2, 0, 1) = -1./2.*std::sqrt(7./9.)*t_hlij(2, 1, 1);
t_hlij(2, 1, 0) = t_hlij(2, 0, 1);
t_hlij(2, 0, 2) = 1./2.*std::sqrt(63./143.)*t_hlij(2, 2, 2);
t_hlij(2, 2, 0) = t_hlij(2, 0, 2);
t_hlij(2, 1, 2) = -1./2.*18./std::sqrt(143.)*t_hlij(2, 2, 2);
t_hlij(2, 2, 1) = t_hlij(2, 1, 2);
}
// this is only correct for LDA PSPs, therefore read directly from file
//if (lmax >= 0) {
// t_hlij(0, 0, 1) = -1./2.*std::sqrt(3./5.)*t_hlij(0, 1, 1);
// t_hlij(0, 1, 0) = t_hlij(0, 0, 1);
// t_hlij(0, 0, 2) = 1./2.*std::sqrt(5./21.)*t_hlij(0, 2, 2);
// t_hlij(0, 2, 0) = t_hlij(0, 0, 2);
// t_hlij(0, 1, 2) = -1./2.*std::sqrt(100./63.)*t_hlij(0, 2, 2);
// t_hlij(0, 2, 1) = t_hlij(0, 1, 2);
//} if (lmax >= 1) {
// t_hlij(1, 0, 1) = -1./2.*std::sqrt(5./7.)*t_hlij(1, 1, 1);
// t_hlij(1, 1, 0) = t_hlij(1, 0, 1);
// t_hlij(1, 0, 2) = 1./6.*std::sqrt(35./11.)*t_hlij(1, 2, 2);
// t_hlij(1, 2, 0) = t_hlij(1, 0, 2);
// t_hlij(1, 1, 2) = -1./6.*14./std::sqrt(11.)*t_hlij(1, 2, 2);
// t_hlij(1, 2, 1) = t_hlij(1, 1, 2);
//} if (lmax >= 2) {
// t_hlij(2, 0, 1) = -1./2.*std::sqrt(7./9.)*t_hlij(2, 1, 1);
// t_hlij(2, 1, 0) = t_hlij(2, 0, 1);
// t_hlij(2, 0, 2) = 1./2.*std::sqrt(63./143.)*t_hlij(2, 2, 2);
// t_hlij(2, 2, 0) = t_hlij(2, 0, 2);
// t_hlij(2, 1, 2) = -1./2.*18./std::sqrt(143.)*t_hlij(2, 2, 2);
// t_hlij(2, 2, 1) = t_hlij(2, 1, 2);
//}

// Copy to main array
localp[atype-1] = t_localp;
Expand Down Expand Up @@ -624,13 +635,17 @@ class GTHPseudopotential {
//debug printing
/*tensorT lmat = matrix_inner(world, vpsi, psi, true);
Q el = 0.0;
Q elt = 0.0;
Q enlt = 0.0;
for(int i = 0;i < nocc;++i){
el += occ[i] * lmat(i, i);
elt += lmat(i, i);
enlt += nlmat(i, i);
std::cout << "nloc/loc " << i << " " << occ[i] << " " << nlmat(i,i) << " "<< lmat(i,i) << std::endl;
}

if(world.rank() == 0){
printf("\n enl, el, epot %16.8f %16.8f %16.8f\n", enl, el, enl+el);
printf("\n enl, el, epot, enltot, eltot, %16.8f %16.8f %16.8f %16.8f %16.8f\n", enl, el, enl+el, enlt, elt);
}*/

gaxpy(world, 1.0, vpsi, 1.0, dpsi);
Expand Down