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Vector field resume #37

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e55a98a
allow resuming vector potential
Jul 1, 2020
bec9452
minor update
Jul 1, 2020
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9 changes: 5 additions & 4 deletions src/qball/CurrentDensity.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -36,7 +36,7 @@ CurrentDensity::CurrentDensity(const Sample& s, const Wavefunction & wf):

}

void CurrentDensity::update_current(EnergyFunctional & energy_functional, const Wavefunction & dwf){
void CurrentDensity::update_current(EnergyFunctional & energy_functional, const Wavefunction & dwf,bool output){

Wavefunction rwf(wf_);
Wavefunction rdwf(wf_);
Expand Down Expand Up @@ -100,10 +100,11 @@ void CurrentDensity::update_current(EnergyFunctional & energy_functional, const
// TODO: Reduce total current over spin
assert(wf_.nspin() == 1);

if ( wf_.context().onpe0() ){
std::cout << " total_electronic_current:\t" << std::fixed << std::setw( 20 ) << std::setprecision( 12 ) << total_current[0] << '\t' << total_current[1] << '\t' << total_current[2] << std::endl;
if (output){
if ( wf_.context().onpe0() ){
std::cout << " total_electronic_current:\t" << std::fixed << std::setw( 20 ) << std::setprecision( 12 ) << total_current[0] << '\t' << total_current[1] << '\t' << total_current[2] << std::endl;
}
}

}

void CurrentDensity::plot(const Sample * s, const std::string & filename){
Expand Down
4 changes: 3 additions & 1 deletion src/qball/CurrentDensity.h
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Expand Up @@ -25,6 +25,8 @@
#include "Wavefunction.h"
#include "EnergyFunctional.h"
#include "Sample.h"
#include <config.h>
#include <iomanip>

class CurrentDensity : private ChargeDensity
{
Expand All @@ -41,7 +43,7 @@ class CurrentDensity : private ChargeDensity
~CurrentDensity (){
}

void update_current(EnergyFunctional & energy, const Wavefunction & dwf);
void update_current(EnergyFunctional & energy, const Wavefunction & dwf, bool output=true);

void plot(const Sample *, const std::string &);
void plot_vtk(const Sample *, const std::string &);
Expand Down
11 changes: 9 additions & 2 deletions src/qball/EhrenSampleStepper.cc
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Expand Up @@ -277,6 +277,13 @@ void EhrenSampleStepper::step(int niter)
QB_Pstart(14,scfloop);
#endif
tmap["total_niter"].start();
//yyf: Update vector field and current from where it stops
if(ef_.vp) {
ef_.vp->propagate(s_.ctrl.tddt*(s_.ctrl.mditer-1), s_.ctrl.tddt);
ef_.vector_potential_changed(compute_stress);
currd_.update_current(ef_, dwf,false);
}

for ( int iter = 0; iter < niter; iter++ )
{

Expand Down Expand Up @@ -357,7 +364,7 @@ void EhrenSampleStepper::step(int niter)

tmap["current"].start();
currd_.update_current(ef_, dwf);
tmap["current"].start();
tmap["current"].stop();

if(ef_.vp && oncoutpe){
std::cout << "<!-- vector_potential: " << ef_.vp->value() << " -->\n";
Expand Down Expand Up @@ -477,7 +484,7 @@ void EhrenSampleStepper::step(int niter)
wf_stepper->preupdate();
tmap["preupdate"].stop();

if(ef_.vp) ef_.vp->propagate(s_.ctrl.tddt*(iter + 1), s_.ctrl.tddt);
if(ef_.vp) ef_.vp->propagate(s_.ctrl.tddt*s_.ctrl.mditer, s_.ctrl.tddt);

tmap["ionic"].start();
if ( atoms_move )
Expand Down