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Merge pull request #214 from toxa81/develop
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small fixes
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@toxa81
toxa81 authored May 18, 2018
2 parents 2e5b728 + 46a264b commit 311d5c2
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Showing 7 changed files with 20 additions and 84 deletions.
2 changes: 1 addition & 1 deletion src/Potential/poisson.hpp
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Expand Up @@ -221,7 +221,7 @@ inline void Potential::poisson(Periodic_function<double> const& rho)
/* add contribution from the pseudo-charge */
poisson_add_pseudo_pw(qmt, qit, const_cast<double_complex*>(&rho.f_pw_local(0)));

if (check_pseudo_charge) {
if (ctx_.control().verification_ >= 2) {
poisson_sum_G(ctx_.lmmax_rho(), &rho.f_pw_local(0), sbessel_mom_, qit);

double d = 0.0;
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2 changes: 1 addition & 1 deletion src/SDDK/wave_functions.hpp
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Expand Up @@ -19,7 +19,7 @@

/** \file wave_functions.hpp
*
* \brief Contains declaration and implementation of wave_functions class.
* \brief Contains declaration and implementation of Wave_functions class.
*/

#ifndef __WAVE_FUNCTIONS_HPP__
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2 changes: 1 addition & 1 deletion src/SDDK/wf_inner.hpp
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Expand Up @@ -57,7 +57,7 @@ inline void inner(device_t pu__,
int irow0__,
int jcol0__)
{
PROFILE("sddk::wave_functions::inner");
PROFILE("sddk::Wave_functions::inner");

static_assert(std::is_same<T, double>::value || std::is_same<T, double_complex>::value, "wrong type");

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80 changes: 7 additions & 73 deletions src/SDDK/wf_trans.hpp
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@@ -1,5 +1,9 @@
/// Linear transformation of the wave-functions.
/** The transformation matrix is expected in the CPU memory. */
/** The transformation matrix is expected in the CPU memory. The following operation is performed:
* \f[
* \psi^{out}_{j} = \alpha \sum_{i} \psi^{in}_{i} Z_{ij} + \beta \psi^{out}_{j}
* \f]
*/
template <typename T>
inline void transform(device_t pu__,
int ispn__,
Expand All @@ -15,7 +19,7 @@ inline void transform(device_t pu__,
int j0__,
int n__)
{
PROFILE("sddk::wave_functions::transform");
PROFILE("sddk::Wave_functions::transform");

static_assert(std::is_same<T, double>::value || std::is_same<T, double_complex>::value, "wrong type");

Expand Down Expand Up @@ -140,7 +144,7 @@ inline void transform(device_t pu__,
}
};

sddk::timer t1("sddk::wave_functions::transform|init");
sddk::timer t1("sddk::Wave_functions::transform|init");
/* initial values for the resulting wave-functions */
for (int iv = 0; iv < nwf; iv++) {
if (beta__ == 0) {
Expand Down Expand Up @@ -370,7 +374,6 @@ inline void transform(device_t pu__,
int j0__,
int n__)
{

transform<T>(pu__, ispn__, alpha__, {&wf_in__}, i0__, m__, mtrx__, irow0__, jcol0__, beta__, {&wf_out__}, j0__, n__);
}

Expand All @@ -387,75 +390,6 @@ inline void transform(device_t pu__,
int j0__,
int n__)
{

transform<T>(pu__, ispn__, 1.0, {&wf_in__}, i0__, m__, mtrx__, irow0__, jcol0__, 0.0, {&wf_out__}, j0__, n__);
}

//== /// Linear transformation of wave-functions.
//== /** The following operation is performed:
//== * \f[
//== * \psi^{out}_{j} = \alpha \sum_{i} \psi^{in}_{i} Z_{ij} + \beta \psi^{out}_{j}
//== * \f]
//== */
//== template <typename T>
//== inline void transform(device_t pu__,
//== double alpha__,
//== wave_functions& wf_in__,
//== int i0__,
//== int m__,
//== dmatrix<T>& mtrx__,
//== int irow0__,
//== int jcol0__,
//== double beta__,
//== wave_functions& wf_out__,
//== int j0__,
//== int n__)
//== {
//== transform<T>(pu__, alpha__, {&wf_in__}, i0__, m__, mtrx__, irow0__, jcol0__, beta__, {&wf_out__}, j0__, n__);
//== }
//==
//== template <typename T>
//== inline void transform(device_t pu__,
//== wave_functions& wf_in__,
//== int i0__,
//== int m__,
//== dmatrix<T>& mtrx__,
//== int irow0__,
//== int jcol0__,
//== wave_functions& wf_out__,
//== int j0__,
//== int n__)
//== {
//== transform<T>(pu__, 1.0, {&wf_in__}, i0__, m__, mtrx__, irow0__, jcol0__, 0.0, {&wf_out__}, j0__, n__);
//== }
//==
//== template <typename T>
//== inline void transform(device_t pu__,
//== double alpha__,
//== std::vector<Wave_functions*> wf_in__,
//== int i0__,
//== int m__,
//== dmatrix<T>& mtrx__,
//== int irow0__,
//== int jcol0__,
//== double beta__,
//== std::vector<Wave_functions*> wf_out__,
//== int j0__,
//== int n__)
//== {
//== assert(wf_in__.size() == wf_out__.size());
//== for (size_t i = 0; i < wf_in__.size(); i++) {
//== assert(wf_in__[i]->num_components() == wf_in__[0]->num_components());
//== assert(wf_in__[i]->num_components() == wf_out__[i]->num_components());
//== }
//== int num_sc = wf_in__[0]->num_components();
//== for (int is = 0; is < num_sc; is++) {
//== std::vector<wave_functions*> wf_in;
//== std::vector<wave_functions*> wf_out;
//== for (size_t i = 0; i < wf_in__.size(); i++) {
//== wf_in.push_back(&wf_in__[i]->component(is));
//== wf_out.push_back(&wf_out__[i]->component(is));
//== }
//== transform(pu__, alpha__, wf_in, i0__, m__, mtrx__, irow0__, jcol0__, beta__, wf_out, j0__, n__);
//== }
//== }
9 changes: 7 additions & 2 deletions src/Unit_cell/free_atom.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -38,7 +38,7 @@ class Free_atom : public Atom_type
/// Radial wave-functions.
mdarray<double, 2> free_atom_wave_functions_;
/// Atomic potential.
Spline<double> free_atom_potential_;
Spline<double> free_atom_potential_; // TODO: rename. this is potential of electronic density
/// NIST total energy for LDA calculation.
double NIST_LDA_Etot_{0};
/// NIST total energy for scalar-relativistic LDA calculation.
Expand Down Expand Up @@ -211,7 +211,7 @@ class Free_atom : public Atom_type
}

for (int i = 0; i < np; i++) {
f(i) = (veff[i] - vnuc[i]) * rho(i);
f(i) = vrho[i] * rho(i);
}
/* kinetic energy */
energy_kin = eval_sum - fourpi * (f.interpolate().integrate(2) - zn() * rho.integrate(1));
Expand Down Expand Up @@ -329,6 +329,11 @@ class Free_atom : public Atom_type
{
return free_atom_potential_.at_point(x);
}

inline Spline<double>& free_atom_potential()
{
return free_atom_potential_;
}
};
} // namespace sirius

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5 changes: 1 addition & 4 deletions src/config.h
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Expand Up @@ -73,10 +73,7 @@ const bool test_spinor_wf = false;

const bool hdf5_trace_errors = false;

/// True if pseudocharge moments in LAPW Poisson solver have to be checked and compared with true multipole moments.
const bool check_pseudo_charge = false;

/// Tru if LAPW Hamiltonian is diagonalized with second-variational approach.
/// True if LAPW Hamiltonian is diagonalized with second-variational approach.
const bool use_second_variation = true;

/// True if wave-functions are permanently kept on a GPU and not allocated/deallocated.
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4 changes: 2 additions & 2 deletions src/matching_coefficients.h
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Original file line number Diff line number Diff line change
Expand Up @@ -88,7 +88,7 @@ class Matching_coefficients
/* invert matrix of radial derivatives */
switch (N) {
case 1: {
if (unit_cell_.parameters().control().verification_ > 0) {
if (unit_cell_.parameters().control().verification_ >= 1) {
if (std::abs(A(0, 0)) < 1.0 / std::sqrt(unit_cell_.omega())) {
std::stringstream s;
s << "Ill defined plane wave matching problem for atom type " << iat << ", l = " << l << std::endl
Expand All @@ -103,7 +103,7 @@ class Matching_coefficients
case 2: {
double det = A(0, 0) * A(1, 1) - A(0, 1) * A(1, 0);

if (unit_cell_.parameters().control().verification_ > 0) {
if (unit_cell_.parameters().control().verification_ >= 1) {
if (std::abs(det) < 1.0 / std::sqrt(unit_cell_.omega())) {
std::stringstream s;
s << "Ill defined plane wave matching problem for atom type " << iat << ", l = " << l << std::endl
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