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fixed bug where the wavefunction wasn't reset after every HF run 

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@26 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
qmc 2004-09-02 21:03:31 +00:00
parent 7a119e58a3
commit 9acfe04acb
1 changed files with 18 additions and 24 deletions
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42
src/PseudoGen/PseudoGen.cpp
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@ -27,9 +27,9 @@
namespace ohmmshf {
/**
@param pot the potential
@param psi the wavefunction
@brief The contructor.
*@param pot the potential
*@param psi the wavefunction
*@brief The contructor.
*/
PseudoGen::PseudoGen(RadialPotentialSet& pot,
@ -48,8 +48,8 @@ namespace ohmmshf {
}
/**
@param aroot the root for all output files
@brief Sets the root for all output files.
*@param aroot the root for all output files
*@brief Sets the root for all output files.
*/
void PseudoGen::setRoot(const string& aroot) {
@ -67,9 +67,6 @@ namespace ohmmshf {
CG.Minimize(*this);
plot_ascii();
plot_siesta_grid();
Cost();
plot_ascii();
plot_siesta_grid();
return true;
}
@ -137,8 +134,8 @@ namespace ohmmshf {
getOptParams();
double TotE = 0.0;
int norb = Psi.size();
double TotE = 0.0;
if(GridType == "linear"){
RegularLinearTransform<RadialOrbital_t> *afake=NULL;
TotE = runHF(afake,norb);
@ -147,10 +144,8 @@ namespace ohmmshf {
TotE = runHF(afake,norb);
}
double cost = 0.0;
string label("spdf");
// std::ofstream cout(LogFileName.c_str());
cout.precision(8);
cout << "Iteration = " << NumCostCalls++
@ -160,10 +155,10 @@ namespace ohmmshf {
value_type sum_eig = 0.0;
cout << "orb" << '\t' << "PPeigVal"
<< '\t' << "AEeigVal" << endl;
for(int ob=0; ob < norb; ob++){
cout << Psi.N[ob]<< label[Psi.L[ob]] << '\t'
<< PPeigVal[ob] << '\t' << AEeigVal[ob]
<< endl;
cout.precision(15);
for(int ob=0; ob<norb; ob++){
cout << Psi.N[ob]<< label[Psi.L[ob]] << '\t' << PPeigVal[ob]
<< '\t' << AEeigVal[ob] << endl;
RadialOrbital_t psi_norm(Psi(ob));
RadialOrbital_t psi_sq(Psi(ob));
for(int j=0; j<Psi(ob).size(); j++)
@ -207,7 +202,6 @@ namespace ohmmshf {
/**
@param fake Transformation object
@param norb the number of eigen vectors to be obtained
@brief Perform self-consistent Hartree-Fock calculations.
*
*The first argument is used to tell the compiler which transform
@ -222,21 +216,19 @@ namespace ohmmshf {
value_type Vtotal,KEnew, KEold,E;
value_type lowerbound, upperbound;
vector<value_type> energy(Pot.size());
Pot.reset(Psi);
Pot.reset();
Psi.reset();
int iter = 0;
Vtotal = Pot.evaluate(Psi,energy,norb);
Pot.mix(0.0);
KEnew = Pot.calcKE(Psi,0,norb);
string label("spdf");
// std::ofstream cout(LogFileName.c_str());
// cout.precision(8);
do {
KEold = KEnew;
value_type eigsum = 0.0;
//loop over the orbitals
for(int ob=0; ob < norb; ob++){
for(int ob=0; ob<norb; ob++){
//set the number of nodes of the eigen vector
Pot.V[ob].setNumOfNodes(Pot.getNumOfNodes(Psi.N[ob],Psi.L[ob]));
@ -255,9 +247,11 @@ namespace ohmmshf {
eigsum += (PPeigVal[ob] =
numerov.solve(lowerbound, upperbound, eig_tol));
// LOGMSG(Psi.N[ob]<< label[Psi.L[ob]] << '\t' << PPeigVal[ob]);
// cout << Psi.N[ob] << label[Psi.L[ob]] << '\t'
//<< PPeigVal[ob] << endl;
}
//cout << endl;
//normalize the orbitals
Psi.normalize(norb);
//restrict the orbitals