Minor fixes (#32)

- add virtual destructor
- formatting

Author: marvinfriede

include/dftd_model.h

@@ -44,6 +44,8 @@ class TD4Model {
       double wf_scale = wf_default
     );
 
+    virtual ~TD4Model() {};
+
     int weight_references(
       const TMolecule &mol,
       const TVector<double> &cn,
@@ -68,7 +70,8 @@ class TD4Model {
 
     virtual int set_refq_eeq(const TMolecule &mol, TMatrix<double> &refq) const;
 
-    virtual int set_refalpha_eeq(const TMolecule &mol, TMatrix<double> &alpha) const;
+    virtual int
+      set_refalpha_eeq(const TMolecule &mol, TMatrix<double> &alpha) const;
 };
 
 extern inline double trapzd(const double a[23], const double b[23]);

src/dftd_dispersion.cpp

@@ -174,7 +174,8 @@ int get_dispersion(
       dc6dcn.NewMat(mol.NAtoms, mol.NAtoms);
       dc6dq.NewMat(mol.NAtoms, mol.NAtoms);
     }
-    info = d4.get_atomic_c6(mol, gwvec, dgwdcn, dgwdq, c6, dc6dcn, dc6dq, lgrad);
+    info =
+      d4.get_atomic_c6(mol, gwvec, dgwdcn, dgwdq, c6, dc6dcn, dc6dq, lgrad);
     if (!info == EXIT_SUCCESS) return info;
 
     gwvec.Delete();

src/dftd_model.cpp

@@ -57,7 +57,8 @@ static const double weights[23]{
   (freq[19] - freq[18]) + (freq[20] - freq[19]),
   (freq[20] - freq[19]) + (freq[21] - freq[20]),
   (freq[21] - freq[20]) + (freq[22] - freq[21]),
-  (freq[22] - freq[21])};
+  (freq[22] - freq[21])
+};
 
 TD4Model::TD4Model(
   double ga_scale /*= ga_default*/,
@@ -123,14 +124,14 @@ int TD4Model::weight_references(
         }
 
         gwvec(iref, iat) =
-          gwk * zeta(ga, gi, refq(iref,iat) + zi, q(iat) + zi);
+          gwk * zeta(ga, gi, refq(iref, iat) + zi, q(iat) + zi);
         dgwdq(iref, iat) =
-          gwk * dzeta(ga, gi, refq(iref,iat) + zi, q(iat) + zi);
+          gwk * dzeta(ga, gi, refq(iref, iat) + zi, q(iat) + zi);
 
         dgwk = norm * (dexpw - expw * dnorm * norm);
         if (is_exceptional(dgwk)) { dgwk = 0.0; }
         dgwdcn(iref, iat) =
-          dgwk * zeta(ga, gi, refq(iref,iat) + zi, q(iat) + zi);
+          dgwk * zeta(ga, gi, refq(iref, iat) + zi, q(iat) + zi);
       }
     }
   } else {
@@ -165,7 +166,7 @@ int TD4Model::weight_references(
         }
 
         gwvec(iref, iat) =
-          gwk * zeta(ga, gi, refq(iref,iat) + zi, q(iat) + zi);
+          gwk * zeta(ga, gi, refq(iref, iat) + zi, q(iat) + zi);
       }
     }
   }
@@ -257,8 +258,7 @@ int TD4Model::get_atomic_c6(
   return EXIT_SUCCESS;
 }
 
-int TD4Model::set_refq_eeq(const TMolecule &mol, TMatrix<double> &refq) 
-  const {
+int TD4Model::set_refq_eeq(const TMolecule &mol, TMatrix<double> &refq) const {
   int izp;
   for (int iat = 0; iat != mol.NAtoms; iat++) {
     izp = mol.at(iat);

test/test_grad.cpp

@@ -48,17 +48,19 @@ int test_numgrad(TMolecule &mol, const int charge, const dparam &par) {
       mol.xyz(i, c) += step;
       get_dispersion(mol, charge, d4, par, cutoff, er, nullptr);
 
-      mol.xyz(i, c) = mol.xyz(i, c) - 2*step;
+      mol.xyz(i, c) = mol.xyz(i, c) - 2 * step;
       get_dispersion(mol, charge, d4, par, cutoff, el, nullptr);
 
       mol.xyz(i, c) = mol.xyz(i, c) + step;
       numgrad(i, c) = 0.5 * (er - el) / step;
-    }    
+    }
   }
 
   // analytical gradient
-  double* d4grad = new double[3*mol.NAtoms];
-  for (int i = 0; i < 3*mol.NAtoms; i++) d4grad[i] = 0.0;
+  double *d4grad = new double[3 * mol.NAtoms];
+  for (int i = 0; i < 3 * mol.NAtoms; i++) {
+    d4grad[i] = 0.0;
+  }
   info = get_dispersion(mol, charge, d4, par, cutoff, energy, d4grad);
   if (!info == EXIT_SUCCESS) return info;
 
@@ -68,8 +70,8 @@ int test_numgrad(TMolecule &mol, const int charge, const dparam &par) {
   // compare against numerical gradient
   for (int i = 0; i < mol.NAtoms; i++) {
     for (int c = 0; c < 3; c++) {
-      if (check(d4grad[3*i + c], numgrad(i, c), thr) != EXIT_SUCCESS) {
-        print_fail("Gradient mismatch", d4grad[3*i + c], numgrad(i, c));
+      if (check(d4grad[3 * i + c], numgrad(i, c), thr) != EXIT_SUCCESS) {
+        print_fail("Gradient mismatch", d4grad[3 * i + c], numgrad(i, c));
         return EXIT_FAILURE;
       }
     }
@@ -80,14 +82,14 @@ int test_numgrad(TMolecule &mol, const int charge, const dparam &par) {
   return EXIT_SUCCESS;
 }
 
-int is_trans_invar(const TMolecule& mol, double gradient[]) {
+int is_trans_invar(const TMolecule &mol, double gradient[]) {
   double xsum{0.0};
   double ysum{0.0};
   double zsum{0.0};
   for (int i = 0; i < mol.NAtoms; i++) {
-    xsum += gradient[3*i];
-    ysum += gradient[3*i + 1];
-    zsum += gradient[3*i + 2];
+    xsum += gradient[3 * i];
+    ysum += gradient[3 * i + 1];
+    zsum += gradient[3 * i + 2];
   }
 
   if (check(xsum, 0.0) != EXIT_SUCCESS) {
@@ -106,7 +108,6 @@ int is_trans_invar(const TMolecule& mol, double gradient[]) {
   return EXIT_SUCCESS;
 }
 
-
 int test_pbed4_mb01() {
   // PBE-D4(EEQ) parameters
   dparam par;
@@ -120,7 +121,8 @@ int test_pbed4_mb01() {
   // assemble molecule
   int charge = mb16_43_01_charge;
   TMolecule mol;
-  int info = get_molecule(mb16_43_01_n, mb16_43_01_atoms, mb16_43_01_coord, mol);
+  int info =
+    get_molecule(mb16_43_01_n, mb16_43_01_atoms, mb16_43_01_coord, mol);
   if (!info == EXIT_SUCCESS) return info;
 
   return test_numgrad(mol, charge, par);