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cp2kinput improvements #1702

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merged 2 commits into from
Oct 16, 2024
Merged

cp2kinput improvements #1702

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105a616
fix(cp2kinput): various fixes
e-kwsm Aug 31, 2024
a51964f
feat(cp2kinput): improvements
e-kwsm Aug 31, 2024
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21 changes: 15 additions & 6 deletions avogadro/qtplugins/cp2kinput/cp2kinputdialog.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -457,7 +457,7 @@ QString Cp2kInputDialog::generateJobTitle() const
// Merge theory/basis into theory
// replace(QRegExp("\\s+"), "");

return QString("%1 | %2 | %3").arg(formula, calculation, basis);
return QString("%1_%2_%3").arg(formula, calculation, basis);
}

void Cp2kInputDialog::updatePreviewText()
Expand Down Expand Up @@ -654,7 +654,7 @@ void Cp2kInputDialog::updatePreviewText()

switch (method) {
case DFT:
gmethod = "DFT";
gmethod = "QS";
break;
case MolecularMechanics:
gmethod = "FIST";
Expand Down Expand Up @@ -756,7 +756,8 @@ void Cp2kInputDialog::updatePreviewText()
file += "&FORCE_EVAL\n";

file += QString(" METHOD %1\n").arg(gmethod);
file += "&END FORCE_EVAL\n";

file += " &SUBSYS\n";

if (m_molecule) {
std::vector<unsigned int> atomList;
Expand All @@ -782,6 +783,7 @@ void Cp2kInputDialog::updatePreviewText()
file += QString(" POTENTIAL GTH-%1-q%2\n")
.arg(gfunc)
.arg(valencee[symbol]);
file += QString(" &END KIND\n");
}
}
}
Expand Down Expand Up @@ -811,10 +813,12 @@ void Cp2kInputDialog::updatePreviewText()
file += " A 10.00000000 0.000000000 0.000000000\n";
file += " B 0.000000000 10.00000000 0.000000000\n";
file += " C 0.000000000 0.000000000 10.00000000\n";
file += " PERIODIC NONE\n";
}
file += " &END CELL \n";
file += " &END CELL\n";

if (m_molecule) {
file += " &COORD\n";
for (size_t i = 0; i < m_molecule->atomCount(); ++i) {
Core::Atom atom = m_molecule->atom(i);
file += QString(" %1 %2 %3 %4\n")
Expand All @@ -823,8 +827,12 @@ void Cp2kInputDialog::updatePreviewText()
.arg(atom.position3d().y(), 9, 'f', 5)
.arg(atom.position3d().z(), 9, 'f', 5);
}
file += " &END COORD\n";
}
if (gmethod == "DFT") {

file += " &END SUBSYS\n";

if (gmethod == "QS") {
file += " &DFT\n";
file += " BASIS_SET_FILE_NAME BASIS_SET\n";
file += " POTENTIAL_FILE_NAME GTH_POTENTIALS\n";
Expand Down Expand Up @@ -857,7 +865,7 @@ void Cp2kInputDialog::updatePreviewText()
file += " &END SCF\n";

file += " &XC\n";
file += QString(" &XC_FUNCTIONAL %1\n").arg(functional);
file += QString(" &XC_FUNCTIONAL %1\n").arg(gfunc);
file += " &END XC_FUNCTIONAL\n";
file += " &END XC\n";

Expand Down Expand Up @@ -914,6 +922,7 @@ void Cp2kInputDialog::updatePreviewText()
}

file += " $END\n";
file += "&END FORCE_EVAL\n";

ui.previewText->setText(file);
ui.previewText->document()->setModified(false);
Expand Down
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