Moved the setup method of PhononH0 to a constructor.

phoebe-team · Mar 23, 2020 · 432291c · 432291c
1 parent e1bf16b
commit 432291c
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Showing 3 changed files with 5 additions and 7 deletions.
diff --git a/src/harmonic/phononH0.cpp b/src/harmonic/phononH0.cpp
@@ -603,7 +603,7 @@ void cryst_to_cart(Eigen::VectorXd& vec, const Eigen::MatrixXd& trmat,
 }
 
 
-void PhononH0::setup(
+PhononH0::PhononH0(
 		const Eigen::MatrixXd& directUnitCell_,
 		const Eigen::MatrixXd& reciprocalUnitCell_,
 		const double& latticeParameter_,

diff --git a/src/harmonic/phononH0.h b/src/harmonic/phononH0.h
@@ -6,7 +6,7 @@
 
 class PhononH0 {
 public:
-	void setup(const Eigen::MatrixXd& directUnitCell_,
+	PhononH0(const Eigen::MatrixXd& directUnitCell_,
 			const Eigen::MatrixXd& reciprocalUnitCell_,
 			const double& latticeParameter_,
 			const double& volumeUnitCell_,

diff --git a/src/parser/qe_input_parser.cpp b/src/parser/qe_input_parser.cpp
@@ -545,12 +545,8 @@ void QEParser::parsePhHarmonic(std::string fileName) {
 
 	//	Now, let's try to diagonalize some points, and start debugging at q=0
 
-	Eigen::VectorXd q(3);
-	q << 0., 0., 0.;
-
-	PhononH0 dynamicalMatrix;
 
-	dynamicalMatrix.setup(directUnitCell,
+	PhononH0 dynamicalMatrix(directUnitCell,
 			reciprocalUnitCell,
 			alat,
 			volumeUnitCell,
@@ -566,6 +562,8 @@ void QEParser::parsePhHarmonic(std::string fileName) {
 
 	Eigen::VectorXd omega(numAtoms*3);
 	Eigen::Tensor<std::complex<double>,3> z(3,numAtoms,numAtoms*3);
+	Eigen::VectorXd q(3);
+	q << 0., 0., 0.;
 
 	dynamicalMatrix.diagonalize(q, omega, z);