mrchem compatibility

MRChemSoft · Jul 10, 2024 · fa478e8 · fa478e8
1 parent 365bd0c
commit fa478e8
Show file tree

Hide file tree

Showing 6 changed files with 26 additions and 32 deletions.
diff --git a/src/functions/AnalyticFunction.h b/src/functions/AnalyticFunction.h
@@ -32,7 +32,7 @@
 
 namespace mrcpp {
 
-template <int D, typename T> class AnalyticFunction : public RepresentableFunction<D, T> {
+template <int D, typename T = double> class AnalyticFunction : public RepresentableFunction<D, T> {
 public:
     AnalyticFunction() = default;
     ~AnalyticFunction() override = default;

diff --git a/src/functions/RepresentableFunction.h b/src/functions/RepresentableFunction.h
@@ -38,7 +38,7 @@
 #include "MRCPP/constants.h"
 #include "MRCPP/mrcpp_declarations.h"
 #include "trees/NodeIndex.h"
-#include "utils/math_utils.h"
+#include "MRCPP/utils/math_utils.h"
 
 namespace mrcpp {
 

diff --git a/src/treebuilders/map.cpp b/src/treebuilders/map.cpp
@@ -65,13 +65,13 @@ namespace mrcpp {
  * no coefs).
  *
  */
-template <int D, typename T>
-void map(double prec, FunctionTree<D, T> &out, FunctionTree<D, T> &inp, FMap<T, T> fmap, int maxIter, bool absPrec) {
+template <int D>
+void map(double prec, FunctionTree<D, double> &out, FunctionTree<D, double> &inp, FMap<double, double> fmap, int maxIter, bool absPrec) {
 
     int maxScale = out.getMRA().getMaxScale();
-    TreeBuilder<D, T> builder;
-    WaveletAdaptor<D, T> adaptor(prec, maxScale, absPrec);
-    MapCalculator<D, T> calculator(fmap, inp);
+    TreeBuilder<D, double> builder;
+    WaveletAdaptor<D, double> adaptor(prec, maxScale, absPrec);
+    MapCalculator<D, double> calculator(fmap, inp);
 
     builder.build(out, calculator, adaptor, maxIter);
 
@@ -89,12 +89,8 @@ void map(double prec, FunctionTree<D, T> &out, FunctionTree<D, T> &inp, FMap<T,
     print::separator(10, ' ');
 }
 
-template void map<1, double>(double prec, FunctionTree<1, double> &out, FunctionTree<1, double> &inp, FMap<double, double> fmap, int maxIter, bool absPrec);
-template void map<2, double>(double prec, FunctionTree<2, double> &out, FunctionTree<2, double> &inp, FMap<double, double> fmap, int maxIter, bool absPrec);
-template void map<3, double>(double prec, FunctionTree<3, double> &out, FunctionTree<3, double> &inp, FMap<double, double> fmap, int maxIter, bool absPrec);
-
-template void map<1, ComplexDouble>(double prec, FunctionTree<1, ComplexDouble> &out, FunctionTree<1, ComplexDouble> &inp, FMap<ComplexDouble, ComplexDouble> fmap, int maxIter, bool absPrec);
-template void map<2, ComplexDouble>(double prec, FunctionTree<2, ComplexDouble> &out, FunctionTree<2, ComplexDouble> &inp, FMap<ComplexDouble, ComplexDouble> fmap, int maxIter, bool absPrec);
-template void map<3, ComplexDouble>(double prec, FunctionTree<3, ComplexDouble> &out, FunctionTree<3, ComplexDouble> &inp, FMap<ComplexDouble, ComplexDouble> fmap, int maxIter, bool absPrec);
+template void map<1>(double prec, FunctionTree<1, double> &out, FunctionTree<1, double> &inp, FMap<double, double> fmap, int maxIter, bool absPrec);
+template void map<2>(double prec, FunctionTree<2, double> &out, FunctionTree<2, double> &inp, FMap<double, double> fmap, int maxIter, bool absPrec);
+template void map<3>(double prec, FunctionTree<3, double> &out, FunctionTree<3, double> &inp, FMap<double, double> fmap, int maxIter, bool absPrec);
 
 } // Namespace mrcpp
diff --git a/src/treebuilders/map.h b/src/treebuilders/map.h
@@ -28,10 +28,9 @@
 #include "trees/FunctionTreeVector.h"
 
 namespace mrcpp {
-template <int D, typename T> class RepresentableFunction;
 template <int D, typename T> class FunctionTree;
 
-template <int D, typename T>
-void map(double prec, FunctionTree<D, T> &out, FunctionTree<D, T> &inp, FMap<T, T> fmap, int maxIter = -1, bool absPrec = false);
+template <int D>
+void map(double prec, FunctionTree<D, double> &out, FunctionTree<D, double> &inp, FMap<double, double> fmap, int maxIter = -1, bool absPrec = false);
 
 } // namespace mrcpp
diff --git a/src/utils/ComplexFunction.h b/src/utils/ComplexFunction.h
@@ -77,8 +77,8 @@ class TreePtr final {
     FunctionData func_data;
     mrcpp::SharedMemory<double> *shared_mem_re;
     mrcpp::SharedMemory<double> *shared_mem_im;
-    mrcpp::FunctionTree<3> *re; ///< Real part of function
-    mrcpp::FunctionTree<3> *im; ///< Imaginary part of function
+    mrcpp::FunctionTree<3, double> *re; ///< Real part of function
+    mrcpp::FunctionTree<3, double> *im; ///< Imaginary part of function
 
     void flushFuncData() {
         this->func_data.real_size = 0;
@@ -121,10 +121,10 @@ class ComplexFunction {
     FunctionData &getFunctionData();
     int occ() const { return this->func_ptr->func_data.occ; }
     int spin() const { return this->func_ptr->func_data.spin; }
-    FunctionTree<3> &real() { return *this->func_ptr->re; }
-    FunctionTree<3> &imag() { return *this->func_ptr->im; }
-    const FunctionTree<3> &real() const { return *this->func_ptr->re; }
-    const FunctionTree<3> &imag() const { return *this->func_ptr->im; }
+    FunctionTree<3, double> &real() { return *this->func_ptr->re; }
+    FunctionTree<3, double> &imag() { return *this->func_ptr->im; }
+    const FunctionTree<3, double> &real() const { return *this->func_ptr->re; }
+    const FunctionTree<3, double> &imag() const { return *this->func_ptr->im; }
     void release() { this->func_ptr.reset(); }
     bool conjugate() const { return this->conj; }
     MultiResolutionAnalysis<3> *funcMRA = nullptr;
@@ -141,8 +141,8 @@ class ComplexFunction {
     int getSizeNodes(int type) const;
     int getNNodes(int type) const;
 
-    void setReal(mrcpp::FunctionTree<3> *tree);
-    void setImag(mrcpp::FunctionTree<3> *tree);
+    void setReal(mrcpp::FunctionTree<3, double> *tree);
+    void setImag(mrcpp::FunctionTree<3, double> *tree);
 
     double norm() const;
     double squaredNorm() const;
@@ -172,8 +172,8 @@ void project(ComplexFunction &out, RepresentableFunction<3> &f, int type, double
 void multiply(ComplexFunction &out, ComplexFunction inp_a, ComplexFunction inp_b, double prec, bool absPrec = false, bool useMaxNorms = false);
 void multiply_real(ComplexFunction &out, ComplexFunction inp_a, ComplexFunction inp_b, double prec, bool absPrec = false, bool useMaxNorms = false);
 void multiply_imag(ComplexFunction &out, ComplexFunction inp_a, ComplexFunction inp_b, double prec, bool absPrec = false, bool useMaxNorms = false);
-void multiply(ComplexFunction &out, ComplexFunction &inp_a, RepresentableFunction<3> &f, double prec, int nrefine = 0);
-void multiply(ComplexFunction &out, FunctionTree<3> &inp_a, RepresentableFunction<3> &f, double prec, int nrefine = 0);
+void multiply(ComplexFunction &out, ComplexFunction &inp_a, RepresentableFunction<3, double> &f, double prec, int nrefine = 0);
+void multiply(ComplexFunction &out, FunctionTree<3, double> &inp_a, RepresentableFunction<3, double> &f, double prec, int nrefine = 0);
 void linear_combination(ComplexFunction &out, const ComplexVector &c, std::vector<ComplexFunction> &inp, double prec);
 } // namespace cplxfunc
 
@@ -187,7 +187,7 @@ class MPI_FuncVector : public std::vector<ComplexFunction> {
 namespace mpifuncvec {
 void rotate(MPI_FuncVector &Phi, const ComplexMatrix &U, double prec = -1.0);
 void rotate(MPI_FuncVector &Phi, const ComplexMatrix &U, MPI_FuncVector &Psi, double prec = -1.0);
-void save_nodes(MPI_FuncVector &Phi, mrcpp::FunctionTree<3> &refTree, BankAccount &account, int sizes = -1);
+void save_nodes(MPI_FuncVector &Phi, mrcpp::FunctionTree<3, double> &refTree, BankAccount &account, int sizes = -1);
 MPI_FuncVector multiply(MPI_FuncVector &Phi, RepresentableFunction<3> &f, double prec = -1.0, ComplexFunction *Func = nullptr, int nrefine = 1, bool all = false);
 ComplexVector dot(MPI_FuncVector &Bra, MPI_FuncVector &Ket);
 ComplexMatrix calc_lowdin_matrix(MPI_FuncVector &Phi);

diff --git a/tests/operators/derivative_operator.cpp b/tests/operators/derivative_operator.cpp
@@ -127,18 +127,17 @@ template <int D> void testDifferentiationCplxABGV(double a, double b) {
 
     double prec = 1.0e-3;
     ABGVOperator<D> diff(*mra, a, b);
+    ComplexDouble s = {1.1, 1.3};
 
     Coord<D> r_0;
     for (auto &x : r_0) x = pi;
 
-    auto f = [r_0](const Coord<D> &r) {
-        ComplexDouble s = {1.1, 1.3};
+    auto f = [r_0, s](const Coord<D> &r) {
         double R = math_utils::calc_distance<D>(r, r_0);
         return std::exp(-R * R * s);
     };
 
-    auto df = [r_0](const Coord<D> &r) {
-        ComplexDouble s = {1.1, 1.3};
+    auto df = [r_0, s](const Coord<D> &r) {
         double R = math_utils::calc_distance<D>(r, r_0);
         return -2.0 * s * std::exp(-R * R * s) * (r[0] - r_0[0]);
     };