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Energy cutoff for exporting BSE eigensystem #32

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6 changes: 3 additions & 3 deletions include/xatu/Result.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -53,9 +53,9 @@ class Result {
void writePhase(int, FILE*);
void writeExtendedPhase(const arma::cx_vec&, FILE*);
void writeExtendedPhase(int, FILE*);
void writeEigenvalues(FILE*, int n = 0);
void writeStates(FILE*, int n = 0);
void writeSpin(int, FILE*);
void writeEigenvalues(FILE*, int n = 0, double encut = 0.0);
void writeStates(FILE*, int n = 0, double encut = 0.0);
void writeSpin(int, double, FILE*);
void writeRealspaceAmplitude(int, int, const arma::rowvec&, FILE*, int);
virtual void writeRealspaceAmplitude(const arma::cx_vec&, int, const arma::rowvec&, FILE*, int) = 0;
virtual void writeAbsorptionSpectrum() = 0;
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38 changes: 28 additions & 10 deletions include/xatu/Result.tpp
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Expand Up @@ -401,17 +401,23 @@ void Result<T>::writeRealspaceAmplitude(int stateindex, int holeIndex,
* @return void
*/
template <typename T>
void Result<T>::writeEigenvalues(FILE* textfile, int n){
void Result<T>::writeEigenvalues(FILE* textfile, int n, double encut){

if(n > exciton->excitonbasisdim || n < 0){
int newn = n;

if (encut != 0.0){
newn = (int) arma::abs(eigval - encut).index_min() + 1;
}

if(newn > exciton->excitonbasisdim || newn < 0){
throw std::invalid_argument("Optional argument n must be a positive integer equal or below basisdim");
}

// first line: number of cells
fprintf(textfile, "%d\n", exciton->excitonbasisdim);

// second line: how many eigenvalues will follow
int maxEigval = (n == 0) ? exciton->excitonbasisdim : n;
int maxEigval = (newn == 0) ? exciton->excitonbasisdim : newn;
fprintf(textfile, "%d\n", maxEigval);

// then one eigenvalue per line
Expand All @@ -427,8 +433,14 @@ void Result<T>::writeEigenvalues(FILE* textfile, int n){
* @return void
*/
template <typename T>
void Result<T>::writeStates(FILE* textfile, int n){
if(n > exciton->excitonbasisdim || n < 0){
void Result<T>::writeStates(FILE* textfile, int n, double encut){
int newn = n;

if (encut != 0.0){
newn = (int) arma::abs(eigval - encut).index_min() + 1;
}

if(newn > exciton->excitonbasisdim || newn < 0){
throw std::invalid_argument("Optional argument n must be a positive integer equal or below basisdim");
}
// First write basis
Expand All @@ -442,7 +454,7 @@ void Result<T>::writeStates(FILE* textfile, int n){
kpoint(0), kpoint(1), kpoint(2), v, c);
}

int nstates = (n == 0) ? exciton->excitonbasisdim : n;
int nstates = (newn == 0) ? exciton->excitonbasisdim : newn;
for(unsigned int i = 0; i < nstates; i++){
for(unsigned int j = 0; j < exciton->excitonbasisdim; j++){
fprintf(textfile, "%11.7lf\t%11.7lf\t",
Expand All @@ -458,13 +470,19 @@ void Result<T>::writeStates(FILE* textfile, int n){
* @param textfile Textfile where the spins are written.
*/
template <typename T>
void Result<T>::writeSpin(int n, FILE* textfile){

if(n > exciton->excitonbasisdim || n < 0){
void Result<T>::writeSpin(int n, double encut, FILE* textfile){

int newn = n;

if (encut != 0.0){
newn = (int) arma::abs(eigval - encut).index_min() + 1;
}

if(newn > exciton->excitonbasisdim || newn < 0){
throw std::invalid_argument("Optional argument n must be a positive integer equal or below basisdim");
}

int maxState = (n == 0) ? exciton->excitonbasisdim : n;
int maxState = (newn == 0) ? exciton->excitonbasisdim : newn;
fprintf(textfile, "n\tSt\tSe\tSh\n");
for(unsigned int i = 0; i < maxState; i++){
auto spin = spinX(i);
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12 changes: 9 additions & 3 deletions include/xatu/utils.hpp
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Expand Up @@ -36,14 +36,20 @@ bool checkIfTriangular(const arma::cx_mat&);
* @param precision Number of decimals (sets degeneracy threshold)
**/
template<typename T>
void printEnergies(const std::unique_ptr<T>& results, int n = 8, int precision = 6){
void printEnergies(const std::unique_ptr<T>& results, int n = 8, double encut = 0.0, int precision = 6){

// Print header
printf("+---------------+-----------------------------+-----------------------------+\n");
printf("| N | Eigval (eV) | Degeneracy |\n");
printf("+---------------+-----------------------------+-----------------------------+\n");

std::vector<std::vector<double>> pairs = detectDegeneracies(results->eigval, n, precision);

int newn = n;

if (encut != 0.0){
newn = (int) arma::abs(results->eigval - encut).index_min() + 1;
}

std::vector<std::vector<double>> pairs = detectDegeneracies(results->eigval, newn, precision);
int it = 1;

for(auto pair : pairs){
Expand Down
10 changes: 6 additions & 4 deletions main/xatu.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -22,6 +22,7 @@ int main(int argc, char* argv[]){
TCLAP::CmdLine cmd("Command line interface options of the Xatu binary. For a more detailed description, refer to the user guide or the API documentation.", ' ', "1.0");

TCLAP::ValueArg<int> statesArg("n", "states", "Specify number of exciton states to show.", false, 8, "No. states", cmd);
TCLAP::ValueArg<double> energycutoff("t", "encut", "Specify up to high energy to print excitons (eV).", false, 0.0, "En cutoff", cmd);
TCLAP::ValueArg<int> precisionArg("p", "precision", "Desired energy precision. Used to compute degeneracies.", false, 6, "No. decimals", cmd);
TCLAP::SwitchArg spinArg("s", "spin", "Compute exciton spin and write it to file.", cmd, false);
TCLAP::ValueArg<int> dftArg("d", "dft", "Indicates that the system file is a .outp CRYSTAL file.", false, -1, "No. Fock matrices", cmd);
Expand Down Expand Up @@ -50,6 +51,7 @@ int main(int argc, char* argv[]){

// Extract information from parsed CLI options
int nstates = statesArg.getValue();
double encut = energycutoff.getValue();
int ncells = dftArg.getValue();
int electronNum = w90Arg.getValue();
int decimals = precisionArg.getValue();
Expand Down Expand Up @@ -152,7 +154,7 @@ int main(int argc, char* argv[]){
cout << "| Results |" << endl;
cout << "+---------------------------------------------------------------------------+" << endl;

xatu::printEnergies(results, nstates, decimals);
xatu::printEnergies(results, nstates, encut, decimals);

cout << "+---------------------------------------------------------------------------+" << endl;
cout << "| Output |" << endl;
Expand All @@ -168,7 +170,7 @@ int main(int argc, char* argv[]){

std::cout << "Writing eigvals to file: " << filename_en << std::endl;
fprintf(textfile_en, "%d\n", excitonConfig->excitonInfo.ncell);
results->writeEigenvalues(textfile_en, nstates);
results->writeEigenvalues(textfile_en, nstates, encut);

fclose(textfile_en);
}
Expand All @@ -179,7 +181,7 @@ int main(int argc, char* argv[]){
FILE* textfile_st = fopen(filename_st.c_str(), "w");

std::cout << "Writing states to file: " << filename_st << std::endl;
results->writeStates(textfile_st, nstates);
results->writeStates(textfile_st, nstates, encut);

fclose(textfile_st);
}
Expand Down Expand Up @@ -231,7 +233,7 @@ int main(int argc, char* argv[]){
FILE* textfile_spin = fopen(filename_spin.c_str(), "w");

std::cout << "Writing excitons spin fo file: " << filename_spin << std::endl;
results->writeSpin(nstates, textfile_spin);
results->writeSpin(nstates, encut, textfile_spin);
}

auto stop = high_resolution_clock::now();
Expand Down