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Fixes Molden file generation for solid harmonic bases #345

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Fixes Molden file generation for solid harmonic bases #345

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46c54bb
Add check for l==1 while building ao_map_ in molden.h
dmejiar Aug 2, 2024
4123faf
Remove logic error for pure l==1 shells
dmejiar Aug 2, 2024
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29 changes: 12 additions & 17 deletions include/libint2/lcao/molden.h
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Original file line number Diff line number Diff line change
Expand Up @@ -251,10 +251,6 @@ class Export {

switch (contr.l) {
case 1:
if (contr.pure)
throw std::logic_error(
"molden::Export cannot handle solid harmonics p shells");
break;
case 2:
case 3:
case 4: {
Expand Down Expand Up @@ -300,19 +296,18 @@ class Export {
const auto pure = shell.contr[c].pure;
if (pure) {
int m;
FOR_SOLIDHARM_MOLDEN(l, m)
const auto ao_in_shell = libint2::INT_SOLIDHARMINDEX(l, m);
ao_map_[ao_molden] = ao + ao_in_shell;
++ao_molden;
END_FOR_SOLIDHARM_MOLDEN
ao += 2 * l + 1;
} else {
int i, j, k;
FOR_CART_MOLDEN(i, j, k, l)
const auto ao_in_shell = INT_CARTINDEX(l, i, j);
ao_map_[ao_molden] = ao + ao_in_shell;
++ao_molden;
END_FOR_CART_MOLDEN
if (l == 1) {
ao_map_[ao_molden] = ao + 2;
ao_map_[ao_molden + 1] = ao;
ao_map_[ao_molden + 2] = ao + 1;
ao_molden += 3;
} else {
FOR_SOLIDHARM_MOLDEN(l, m)
const auto ao_in_shell = libint2::INT_SOLIDHARMINDEX(l, m);
ao_map_[ao_molden] = ao + ao_in_shell;
++ao_molden;
END_FOR_SOLIDHARM_MOLDEN
}
ao += INT_NCART(l);
}
} // contraction loop
Expand Down
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