rel1_33_4

git-svn-id: http://qboxcode.org/svn/qb/trunk@513 cba15fb0-1239-40c8-b417-11db7ca47a34

src/AtomSet.C

@@ -3,7 +3,7 @@
 // AtomSet.C
 //
 ////////////////////////////////////////////////////////////////////////////////
-// $Id: AtomSet.C,v 1.15 2007-08-14 04:11:19 fgygi Exp $
+// $Id: AtomSet.C,v 1.16 2007-10-16 18:23:20 fgygi Exp $
 
 #include "AtomSet.h"
 #include "Species.h"
@@ -350,7 +350,6 @@ D3vector AtomSet::vcm(void) const
   for ( int is = 0; is < atom_list.size(); is++ )
   {
     double mass = species_list[is]->mass();
-    int i = 0;
     for ( int ia = 0; ia < atom_list[is].size(); ia++ )
     {
       D3vector v = atom_list[is][ia]->velocity();
@@ -389,7 +388,6 @@ D3vector AtomSet::dipole(void) const
   for ( int is = 0; is < atom_list.size(); is++ )
   {
     double charge = species_list[is]->zval();
-    int i = 0;
     for ( int ia = 0; ia < atom_list[is].size(); ia++ )
     {
       D3vector p = atom_list[is][ia]->position();

src/BOSampleStepper.C

@@ -3,7 +3,7 @@
 // BOSampleStepper.C
 //
 ////////////////////////////////////////////////////////////////////////////////
-// $Id: BOSampleStepper.C,v 1.31 2007-09-30 04:45:52 fgygi Exp $
+// $Id: BOSampleStepper.C,v 1.32 2007-10-16 18:23:20 fgygi Exp $
 
 #include "BOSampleStepper.h"
 #include "EnergyFunctional.h"
@@ -57,6 +57,10 @@ BOSampleStepper::~BOSampleStepper()
 void BOSampleStepper::step(int niter)
 {
   const bool onpe0 = s_.ctxt_.onpe0();
+
+  const bool anderson_charge_mixing = 
+    ( s_.ctrl.debug.find("AND_CHMIX") != string::npos );
+
   // determine whether eigenvectors must be computed
   // eigenvectors are computed if explicitly requested with wf_diag==T
   // or if the SlaterDet has fractionally occupied states
@@ -64,6 +68,8 @@ void BOSampleStepper::step(int niter)
   const bool compute_eigvec = fractional_occ || s_.ctrl.wf_diag == "T";
   enum ortho_type { GRAM, LOWDIN, ORTHO_ALIGN, RICCATI };
   
+  const bool extrapolate_wf = !fractional_occ;
+
   AtomSet& atoms = s_.atoms;
   Wavefunction& wf = s_.wf;
   const int nspin = wf.nspin();
@@ -78,9 +84,6 @@ void BOSampleStepper::step(int niter)
   const string atoms_dyn = s_.ctrl.atoms_dyn;
   const string cell_dyn = s_.ctrl.cell_dyn;
   
-  const bool extrapolate_wf = true;
-
-  //const bool extrapolate_wf = !fractional_occ;
   if ( onpe0 ) cout << " extrapolate_wf=" << extrapolate_wf << endl;
   const bool ntc_extrapolation = 
     s_.ctrl.debug.find("NTC_EXTRAPOLATION") != string::npos;
@@ -88,7 +91,8 @@ void BOSampleStepper::step(int niter)
     s_.ctrl.debug.find("ASP_EXTRAPOLATION") != string::npos;
 
   Wavefunction* wfmm;
-  if ( ntc_extrapolation || asp_extrapolation ) wfmm = new Wavefunction(wf);
+  if ( extrapolate_wf && ( ntc_extrapolation || asp_extrapolation ) )
+    wfmm = new Wavefunction(wf);
   
   const bool compute_hpsi = ( wf_dyn != "LOCKED" );
   const bool compute_forces = ( atoms_dyn != "LOCKED" );
@@ -143,7 +147,7 @@ void BOSampleStepper::step(int niter)
     cell_stepper = new SDCellStepper(s_);
   
   // Allocate wavefunction velocity if not available
-  if ( atoms_dyn != "LOCKED" )
+  if ( atoms_dyn != "LOCKED" && extrapolate_wf )
   {
     if ( s_.wfv == 0 )
     {
@@ -529,7 +533,6 @@ void BOSampleStepper::step(int niter)
       vector<complex<double> > drhog_bar(rhog_current.size());
       AndersonMixer mixer(2*rhog_current.size(),&cd_.vcontext());
       mixer.set_theta_max(2.0);
-      //mixer.set_theta_nc(1.0);
       
       wf_stepper->preprocess();
       for ( int itscf = 0; itscf < nitscf_; itscf++ )
@@ -548,6 +551,7 @@ void BOSampleStepper::step(int niter)
           if ( itscf == 0 )
           {
             rhog_current = cd_.rhog[0];
+            rhog_last = cd_.rhog[0];
           }
 
           // compute correction drhog
@@ -587,7 +591,6 @@ void BOSampleStepper::step(int niter)
             drhog_bar[i] = drhog[i];                     
           }                                              
 
-          const bool anderson_charge_mixing = true;
           if ( anderson_charge_mixing )
           {
             mixer.update((double*)&drhog[0],&theta,(double*)&drhog_bar[0]);
@@ -753,7 +756,7 @@ void BOSampleStepper::step(int niter)
       s_.constraints.update_constraints(dt);
   } // for iter
   
-  if ( compute_forces )
+  if ( compute_forces && extrapolate_wf )
   {
     // compute wavefunction velocity after last iteration
     // s_.wfv contains the previous wavefunction

src/ComputeMLWFCmd.C

@@ -3,7 +3,7 @@
 // ComputeMLWFCmd.C:
 //
 ////////////////////////////////////////////////////////////////////////////////
-// $Id: ComputeMLWFCmd.C,v 1.3 2007-10-12 19:37:44 fgygi Exp $
+// $Id: ComputeMLWFCmd.C,v 1.4 2007-10-16 18:23:20 fgygi Exp $
 
 #include "ComputeMLWFCmd.h"
 #include<iostream>
@@ -50,4 +50,5 @@ int ComputeMLWFCmd::action(int argc, char **argv)
          << " </total_dipole_length>" << endl;
   }
   delete mlwft;
+  return 0;
 }

src/EnergyFunctional.C

@@ -3,7 +3,7 @@
 // EnergyFunctional.C
 //
 ////////////////////////////////////////////////////////////////////////////////
-// $Id: EnergyFunctional.C,v 1.23 2007-01-27 23:46:31 fgygi Exp $
+// $Id: EnergyFunctional.C,v 1.24 2007-10-16 18:23:20 fgygi Exp $
 
 #include "EnergyFunctional.h"
 #include "Sample.h"
@@ -711,7 +711,6 @@ double EnergyFunctional::energy(bool compute_hpsi, Wavefunction& dwf,
           sigma_ehart + sigma_exc + sigma_esr;
   if ( debug_stress && s_.ctxt_.onpe0() )
   {
-    const double gpa = 29421.5;
     cout.setf(ios::fixed,ios::floatfield);
     cout.setf(ios::right,ios::adjustfield);
     cout << setprecision(8);

src/blas.h

@@ -3,7 +3,7 @@
 //  BLAS Header file
 //
 ////////////////////////////////////////////////////////////////////////////////
-// $Id: blas.h,v 1.4 2007-03-17 01:14:00 fgygi Exp $
+// $Id: blas.h,v 1.5 2007-10-16 18:23:20 fgygi Exp $
 
 #ifndef BLAS_H
 #define BLAS_H
@@ -18,6 +18,7 @@
 #define zcopy  zcopy_  
 #define daxpy  daxpy_  
 #define ddot   ddot_   
+#define dnrm2  dnrm2_   
 #define drot   drot_   
 #define dasum  dasum_  
 #define dsbmv  dsbmv_  
@@ -32,6 +33,7 @@
 #define dyax   dyax_   
 #define dnaxpy dnaxpy_ 
 #define dger   dger_   
+#define zgemm  zgemm_  
 #endif
 
 #ifdef __cplusplus
@@ -46,10 +48,15 @@ void daxpy(int *n, double *alpha, double *x, int *incx,
 double *y, int *incy );
 double ddot(const int *n, const double *a, const int *inca, 
 const double *b, const int *incb);
+double dnrm2(const int *n, const double *a, const int *inca); 
 void drot(int*, double*, int*, double*, int*, double*, double*);
 void dgemm(char *ta, char *tb, int *m, int *n, int *k,
-double *alpha, double *a, int *lda, double *b, int *ldb,
-double *beta, double *c, int *ldc);
+  double *alpha, double *a, int *lda, double *b, int *ldb,
+  double *beta, double *c, int *ldc);
+void zgemm(char *ta, char *tb, int *m, int *n, int *k,
+  std::complex<double> *alpha, std::complex<double> *a, int *lda, 
+  std::complex<double> *b, int *ldb,
+  std::complex<double> *beta, std::complex<double> *c, int *ldc);
 void dgemv( char *ta, int *m, int *n,
                    double *alpha,  double *a, int *tda,
                    double *x,    int *incx,

src/notes

@@ -33,6 +33,13 @@ with srand48(ctxt.myproc()).
 Could reinitialize the seed in MDIonicsStepper.C using a common value identical
 on all processors.
 --------------------------------------------------------------------------------
+rel1_33_4
+ComputeMLWFCmd.C: fixed memory leak.
+blas.h: added zgemm, dnrm2.
+BOSampleStepper.C: disabled Anderson acceleration of charge mixing by default, 
+can be enabled with debug="AND_CHMIX"
+AtomSet.C: removed unused variables.
+--------------------------------------------------------------------------------
 rel1_33_3
 BOSampleStepper.C: extrapolation: restored alignment before extrapolation
 ChargeMixCoeff.h: changed default value back to 0.5

src/qb.C

@@ -3,7 +3,7 @@
 // qb.C
 //
 ////////////////////////////////////////////////////////////////////////////////
-// $Id: qb.C,v 1.53 2007-08-13 21:26:04 fgygi Exp $
+// $Id: qb.C,v 1.54 2007-10-16 18:23:20 fgygi Exp $
 
 #include <iostream>
 #include <string>
@@ -129,8 +129,8 @@ int main(int argc, char **argv, char **envp)
   cout << "                   I                          I\n";
   cout << "                   I                          I\n";
   cout << "                   I                          I\n";
-  cout << "                   I         F.Gygi, UC Davis I\n";
-  cout << "                   I  Copyright (c) 2005-2006 I\n";
+  cout << "                   I                          I\n";
+  cout << "                   I http://eslab.ucdavis.edu I\n";
   cout << "                   ============================\n\n";
   cout << "-->\n";
   cout << "<fpmd:simulation xmlns:fpmd=\"" << qbox_xmlns() << "\">" << endl;

src/release.C

@@ -3,10 +3,10 @@
 // release.C
 //
 ////////////////////////////////////////////////////////////////////////////////
-// $Id: release.C,v 1.36 2007-09-30 04:49:29 fgygi Exp $
+// $Id: release.C,v 1.37 2007-10-16 18:23:21 fgygi Exp $
 
 #include "release.h"
 std::string release(void)
 {
-  return std::string("1.33.3");
+  return std::string("1.33.4");
 }

xml/carbon_ref.xml

-<?xml version="1.0" encoding="UTF-8"?>
-<fpmd:species name="carbon" xlink:href="carbon.xml"
-  xmlns:fpmd="http://www.quantum-simulation.org/ns/fpmd/fpmd-1.0" 
-  xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" 
-  xmlns:xlink="http://www.w3.org/1999/xlink"
-  xsi:schemaLocation="http://www.quantum-simulation.org/ns/fpmd/fpmd-1.0 
-  species.xsd">
-</fpmd:species>