Testsuite (#7)

- add simple testsuite for CN and full dispersion energy
- refactoring (fully separate out gradient calculation, mark constant arguments passed by reference)
- update license/copyright header

include/dftd_cblas.h

@@ -1,6 +1,6 @@
 /* This file is part of cpp-d4.
  *
- * Copyright (C) 2019-2021 Sebastian Ehlert
+ * Copyright (C) 2019 Sebastian Ehlert, Marvin Friede
  *
  * cpp-d4 is free software: you can redistribute it and/or modify it under
  * the terms of the GNU Lesser General Public License as published by

include/dftd_damping.h

@@ -1,6 +1,6 @@
 /* This file is part of cpp-d4.
  *
- * Copyright (C) 2019-2021 Sebastian Ehlert
+ * Copyright (C) 2019 Sebastian Ehlert, Marvin Friede
  *
  * cpp-d4 is free software: you can redistribute it and/or modify it under
  * the terms of the GNU Lesser General Public License as published by

include/dftd_dispersion.h

@@ -1,6 +1,6 @@
 /* This file is part of cpp-d4.
  *
- * Copyright (C) 2019-2021 Sebastian Ehlert
+ * Copyright (C) 2019 Sebastian Ehlert, Marvin Friede
  *
  * cpp-d4 is free software: you can redistribute it and/or modify it under
  * the terms of the GNU Lesser General Public License as published by
@@ -37,28 +37,40 @@ class dparam {
   int alp;
 };
 
-extern int d4dim(TMolecule& mol);
+extern
+int d4dim(const TMolecule& mol);
 
-extern int d4(TMolecule& mol, int ndim, double wf, double g_a, double g_c,
-              TVector<double>& cn, TVector<double>& gw, TMatrix<double>& c6ref);
+extern
+int d4(const TMolecule& mol, int ndim, double wf, double g_a, double g_c,
+       const TVector<double>& cn, TVector<double>& gw, TMatrix<double>& c6ref);
 
-extern int edisp(TMolecule& mol, TMatrix<double>& dist, int ndim,
-                 TVector<double>& q, dparam& par, double g_a, double g_c,
-                 TVector<double>& gw, TMatrix<double>& c6ref, bool lmbd,
-                 double& energy);
+extern
+int edisp(const TMolecule& mol, const TMatrix<double>& dist, const dparam& par, 
+          int ndim, TVector<double>& q,double g_a, double g_c,
+          TVector<double>& gw, TMatrix<double>& c6ref, bool lmbd,
+          double& energy);
 
-extern int dispgrad(TMolecule& mol, TMatrix<double>& dist, int ndim,
-                    TVector<double>& q, TMatrix<double>& dqdr,
-                    TVector<double>& cn, TMatrix<double>& dcndr, dparam& par,
-                    double wf, double g_a, double g_c, TMatrix<double>& c6ref,
-                    bool lmbd, double& energy, TMatrix<double>& gradient);
+extern
+int dispgrad(const TMolecule& mol, const TMatrix<double>& dist,
+             const dparam& par, int ndim, const TVector<double>& q, 
+             TMatrix<double>& dqdr, TVector<double>& cn, 
+             TMatrix<double>& dcndr, double wf, double g_a, double g_c, 
+             TMatrix<double>& c6ref, bool lmbd, double& energy, 
+             TMatrix<double>& gradient);
 
-extern int apprabc(TMolecule& mol, TMatrix<double>& dist, int ndim,
-                   dparam& par, TVector<double>& c6ab, double& energy);
+extern
+int apprabc(const TMolecule& mol, const TMatrix<double>& dist,
+            const dparam& par, int ndim, TVector<double>& c6ab,
+            double& energy);
 
-extern int dabcappr(TMolecule& mol, TMatrix<double>& dist, int ndim,
-                    dparam& par, TVector<double>& gw, TVector<double>& dgw,
-                    TMatrix<double>& c6ref, TVector<double>& dc6dr,
-                    TVector<double>& dc6dcn, double& energy);
+extern
+int dabcappr(const TMolecule& mol, const TMatrix<double>& dist, 
+             const dparam& par, int ndim, TVector<double>& gw, 
+             TVector<double>& dgw, TMatrix<double>& c6ref, 
+             TVector<double>& dc6dr, TVector<double>& dc6dcn, double& energy);
+
+extern
+int DFTVDW_D4(const TMolecule &mol, const dparam &par, const int &charge,
+              double &energy, double *GRAD);
 
 }  // namespace dftd

include/dftd_econv.h

@@ -1,6 +1,6 @@
 /* This file is part of cpp-d4.
  *
- * Copyright (C) 2019-2021 Sebastian Ehlert
+ * Copyright (C) 2019 Sebastian Ehlert, Marvin Friede
  *
  * cpp-d4 is free software: you can redistribute it and/or modify it under
  * the terms of the GNU Lesser General Public License as published by

include/dftd_eeq.h

@@ -1,6 +1,6 @@
 /* This file is part of cpp-d4.
  *
- * Copyright (C) 2019-2021 Sebastian Ehlert
+ * Copyright (C) 2019 Sebastian Ehlert, Marvin Friede
  *
  * cpp-d4 is free software: you can redistribute it and/or modify it under
  * the terms of the GNU Lesser General Public License as published by
@@ -27,10 +27,12 @@
 
 namespace dftd {
 
-extern int eeq_chrgeq(TMolecule& mol, int& charge, TMatrix<double>& dist,
-                      TVector<double>& cn, TMatrix<double>& dcndr,
-                      TVector<double>& q, TMatrix<double>& dqdr, double& energy,
-                      TMatrix<double>& gradient, bool lverbose = false,
-                      bool lgrad = false, bool lcpq = false);
+extern
+int eeq_chrgeq(const TMolecule& mol, const TMatrix<double>& dist,
+               const int& charge, const TVector<double>& cn, 
+               TVector<double>& q, double& energy,
+               TMatrix<double>& dcndr, TMatrix<double>& dqdr, 
+               TMatrix<double>& gradient, bool lgrad = false,
+               bool lverbose = false, bool lcpq = false);
 
 }

include/dftd_geometry.h

@@ -1,6 +1,6 @@
 /* This file is part of cpp-d4.
  *
- * Copyright (C) 2019-2021 Sebastian Ehlert
+ * Copyright (C) 2019 Sebastian Ehlert, Marvin Friede
  *
  * cpp-d4 is free software: you can redistribute it and/or modify it under
  * the terms of the GNU Lesser General Public License as published by

include/dftd_matrix.h

@@ -1,6 +1,6 @@
 /* This file is part of cpp-d4.
  *
- * Copyright (C) 2019-2021 Sebastian Ehlert
+ * Copyright (C) 2019 Sebastian Ehlert, Marvin Friede
  *
  * cpp-d4 is free software: you can redistribute it and/or modify it under
  * the terms of the GNU Lesser General Public License as published by

include/dftd_ncoord.h

@@ -1,6 +1,6 @@
 /* This file is part of cpp-d4.
  *
- * Copyright (C) 2019-2021 Sebastian Ehlert
+ * Copyright (C) 2019 Sebastian Ehlert, Marvin Friede
  *
  * cpp-d4 is free software: you can redistribute it and/or modify it under
  * the terms of the GNU Lesser General Public License as published by
@@ -35,31 +35,44 @@ namespace dftd {
  * @param dist Distance matrix (inout).
  * @return Exit status.
 */
-extern int calc_distances(TMolecule& mol, TMatrix<double>& dist);
+extern int calc_distances(const TMolecule& mol, TMatrix<double>& dist);
 
 /**
- * Calculate error function coordination number.
+ * Wrapper for error function coordination number.
  * 
  * @param mol Molecule object.
  * @param dist Distance matrix.
  * @param cn Vector of coordination numbers.
+ * @param dcndr Derivative of coordination number.
+ * @param lgrad Flag for gradient computation.
  * @param thr Real-space cutoff (default: 1600.0).
  * @return Exit status.
 */
-extern int ncoord_erf(TMolecule& mol, TMatrix<double>& dist,
-                      TVector<double>& cn, double thr = 1600.0);
+extern int get_ncoord_erf(
+  const TMolecule& mol,
+  const TMatrix<double>& dist,
+  TVector<double>& cn,
+  TMatrix<double>& dcndr,
+  bool lgrad = false,
+  double thr = 1600.0
+);
 
 /**
- * Calculate covalent coordination number for DFT-D4.
+ * Calculate error function coordination number.
  * 
  * @param mol Molecule object.
  * @param dist Distance matrix.
  * @param cn Vector of coordination numbers.
+ * @param dcndr Derivative of coordination number.
  * @param thr Real-space cutoff (default: 1600.0).
  * @return Exit status.
 */
-extern int ncoord_d4(TMolecule& mol, TMatrix<double>& dist,
-                     TVector<double>& cn, double thr = 1600.0);
+extern int ncoord_erf(
+  const TMolecule& mol,
+  const TMatrix<double>& dist,
+  TVector<double>& cn,
+  double thr = 1600.0
+);
 
 /**
  * Calculate error function coordination number and derivative
@@ -72,9 +85,49 @@ extern int ncoord_d4(TMolecule& mol, TMatrix<double>& dist,
  * @param thr Real-space cutoff (default: 1600.0).
  * @return Exit status.
 */
-extern int dncoord_erf(TMolecule& mol, TMatrix<double>& dist,
-                       TVector<double>& cn, TMatrix<double>& dcndr,
-                       double thr = 1600.0);
+extern int dncoord_erf(
+  const TMolecule& mol,
+  const TMatrix<double>& dist,
+  TVector<double>& cn,
+  TMatrix<double>& dcndr,
+  double thr = 1600.0
+);
+
+
+/**
+ * Wrapper for error function coordination number for DFT-D4.
+ * 
+ * @param mol Molecule object.
+ * @param dist Distance matrix.
+ * @param cn Vector of coordination numbers.
+ * @param thr Real-space cutoff (default: 1600.0).
+ * @return Exit status.
+*/
+extern int get_ncoord_d4(
+  const TMolecule& mol,
+  const TMatrix<double>& dist,
+  TVector<double>& cn,
+  TMatrix<double>& dcndr,
+  bool lgrad = false,
+  double thr = 1600.0
+);
+
+/**
+ * Calculate covalent coordination number for DFT-D4.
+ * 
+ * @param mol Molecule object.
+ * @param dist Distance matrix.
+ * @param cn Vector of coordination numbers.
+ * @param thr Real-space cutoff (default: 1600.0).
+ * @return Exit status.
+*/
+extern int ncoord_d4(
+  const TMolecule& mol,
+  const TMatrix<double>& dist,
+  TVector<double>& cn,
+  double thr = 1600.0
+);
+
 
 /**
  * Calculate covalent coordination number and derivative
@@ -87,9 +140,13 @@ extern int dncoord_erf(TMolecule& mol, TMatrix<double>& dist,
  * @param thr Real-space cutoff (default: 1600.0).
  * @return Exit status.
 */
-extern int dncoord_d4(TMolecule& mol, TMatrix<double>& dist,
-                      TVector<double>& cn, TMatrix<double>& dcndr,
-                      double thr = 1600.0);
+extern int dncoord_d4(
+  const TMolecule& mol,
+  const TMatrix<double>& dist,
+  TVector<double>& cn,
+  TMatrix<double>& dcndr,
+  double thr = 1600.0
+);
 
 /**
  * Error function counting function for coordination number contributions.

include/dftd_parameters.h

@@ -1,6 +1,6 @@
 /* This file is part of cpp-d4.
  *
- * Copyright (C) 2019-2021 Sebastian Ehlert
+ * Copyright (C) 2019 Sebastian Ehlert, Marvin Friede
  *
  * cpp-d4 is free software: you can redistribute it and/or modify it under
  * the terms of the GNU Lesser General Public License as published by

include/dftd_readxyz.h

@@ -1,6 +1,6 @@
 /* This file is part of cpp-d4.
  *
- * Copyright (C) 2019-2021 Sebastian Ehlert
+ * Copyright (C) 2019 Sebastian Ehlert, Marvin Friede
  *
  * cpp-d4 is free software: you can redistribute it and/or modify it under
  * the terms of the GNU Lesser General Public License as published by

meson.build

@@ -1,6 +1,6 @@
 # This file is part of cpp-d4.
 #
-# Copyright (C) 2019-2021 Sebastian Ehlert
+# Copyright (C) 2019 Sebastian Ehlert, Marvin Friede
 #
 # cpp-d4 is free software: you can redistribute it and/or modify it under
 # the terms of the GNU Lesser General Public License as published by
@@ -77,3 +77,5 @@ executable(
   dependencies: cpp_d4_dep,
   install: true,
 )
+
+subdir('test')

src/dftd_damping.cpp

@@ -1,6 +1,6 @@
 /* This file is part of cpp-d4.
  *
- * Copyright (C) 2019-2021 Sebastian Ehlert
+ * Copyright (C) 2019 Sebastian Ehlert, Marvin Friede
  *
  * cpp-d4 is free software: you can redistribute it and/or modify it under
  * the terms of the GNU Lesser General Public License as published by