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Improving info to screen output of phononH0 class.
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cepellotti committed Mar 23, 2020
1 parent 432291c commit 920f772
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Showing 2 changed files with 3 additions and 4 deletions.
5 changes: 3 additions & 2 deletions src/harmonic/phononH0.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -532,8 +532,6 @@ void PhononH0::dyndiag(Eigen::Tensor<std::complex<double>,4>& dyn,

Eigen::VectorXd w2 = eigensolver.eigenvalues();

std::cout << w2.transpose() << "\n";

for ( int i=0; i<numBands; i++ ) {
if ( w2(i) < 0 ) {
energies(i) = -sqrt(-w2(i));
Expand Down Expand Up @@ -742,6 +740,8 @@ void PhononH0::setAcousticSumRule(const std::string sumRule) {
Error e("invalid Acoustic Sum Rule", 1);
}

std::cout << "Start imposing " << sumRule << " acoustic sum rule.\n";

if ( sumRule == "simple" ) {

// Simple Acoustic Sum Rule on effective charges
Expand Down Expand Up @@ -1281,6 +1281,7 @@ void PhononH0::setAcousticSumRule(const std::string sumRule) {
forceConstants = frc_new;

}
std::cout << "Finished imposing " << sumRule << " acoustic sum rule.\n";
}


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2 changes: 0 additions & 2 deletions src/parser/qe_input_parser.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -545,7 +545,6 @@ void QEParser::parsePhHarmonic(std::string fileName) {

// Now, let's try to diagonalize some points, and start debugging at q=0


PhononH0 dynamicalMatrix(directUnitCell,
reciprocalUnitCell,
alat,
Expand All @@ -567,7 +566,6 @@ void QEParser::parsePhHarmonic(std::string fileName) {

dynamicalMatrix.diagonalize(q, omega, z);

std::cout << "Finito\n";
std::cout << omega.transpose() * ryToCmm1 << std::endl;

return;
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