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Minor fixes #32

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merged 2 commits into from
Aug 1, 2024
Merged

Minor fixes #32

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fa44b05
Add virtual destructor
marvinfriede Aug 1, 2024
19cefe7
Format
marvinfriede Aug 1, 2024
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5 changes: 4 additions & 1 deletion include/dftd_model.h
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Original file line number Diff line number Diff line change
Expand Up @@ -44,6 +44,8 @@ class TD4Model {
double wf_scale = wf_default
);

virtual ~TD4Model() {};

int weight_references(
const TMolecule &mol,
const TVector<double> &cn,
Expand All @@ -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]);
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3 changes: 2 additions & 1 deletion src/dftd_dispersion.cpp
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Expand Up @@ -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();
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14 changes: 7 additions & 7 deletions src/dftd_model.cpp
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Expand Up @@ -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*/,
Expand Down Expand Up @@ -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 {
Expand Down Expand Up @@ -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);
}
}
}
Expand Down Expand Up @@ -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);
Expand Down
26 changes: 14 additions & 12 deletions test/test_grad.cpp
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Expand Up @@ -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;

Expand All @@ -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;
}
}
Expand All @@ -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) {
Expand All @@ -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;
Expand All @@ -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);
Expand Down
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