void Average_ekt::evaluate_obdm(Wavefunction_data * wfdata, Wavefunction * wf,
System * sys, Sample_point * sample, Average_return & avg) {
wf->updateVal(wfdata,sample);
Wf_return wfval_base(wf->nfunc(),2);
wf->getVal(wfdata,0,wfval_base);
int nup=sys->nelectrons(0);
int ndown=sys->nelectrons(1);
int nelectrons=nup+ndown;
Array1 <Array2 <dcomplex> > movals1_base(nelectrons);
for(int e=0; e< nelectrons; e++) {
movals1_base(e).Resize(nmo,1);
calc_mos(sample,e,movals1_base(e));
/*! Huihuo
Here, permutation symmetry has been applied, the real evaluation quantity is
sum_(e=1)^N phi_i* (r_e) phi_j(r') psi(r_1,... r',...r_N)/psi(r_1, ..., r_n, ..., r_N)
Therefore, movals1_base[e, i] = phi_i(r_e), where e is the index of the electron.
!!!One need to be careful about the off-gamma point 1 RDM
*/
}
// avg.vals.Resize(nmo+4*nmo*nmo);
// avg.vals=0;
Array2 <dcomplex> movals1(nmo,1);
Array1 <Wf_return> wfs(nelectrons);
Wavefunction_storage * store;
wf->generateStorage(store);
for(int i=0; i< npoints_eval; i++) {
Array1 <doublevar> oldpos(3);
sample->getElectronPos(0,oldpos);
sample->setElectronPosNoNotify(0,saved_r(i));
calc_mos(sample,0,movals1);
/*!
This is simply to calculate phi_j(r'): Noted that r' has been given, therefore, movals1 is a one dimentional array, with matrix element to be
phi_j(r') -- j is the index
*/
sample->setElectronPosNoNotify(0,oldpos);
Array1 <Wf_return> wf_eval;
wf->evalTestPos(saved_r(i),sample,wfs);
//Testing the evalTestPos
//for(int e=0; e< nelectrons; e++) {
// Wf_return test_wf(wf->nfunc(),2);
// sample->getElectronPos(e,oldpos);
// wf->saveUpdate(sample,e,store);
// sample->setElectronPos(e,saved_r(i));
// wf->updateVal(wfdata,sample);
// wf->getVal(wfdata,e,test_wf);
// sample->setElectronPos(e,oldpos);
// wf->restoreUpdate(sample,e,store);
// cout << "e " << e << " test " << test_wf.amp(0,0) << " evalTestPos " << wfs(e).amp(0,0) << endl;
//}
doublevar dist1=0;
for(int m=0; m < nmo; m++)
dist1+=norm(movals1(m,0));
for(int orbnum=0; orbnum < nmo; orbnum++) {
avg.vals(orbnum)+=norm(movals1(orbnum,0))/(dist1*npoints_eval);
}
for(int e=0; e< nelectrons; e++) {
dcomplex psiratio_1b=exp(dcomplex(wfs(e).amp(0,0)-wfval_base.amp(0,0),
wfs(e).phase(0,0)-wfval_base.phase(0,0)));
/*!
psi(r_1,...,r',...,r_N)/psi(r_1,...,r_e,...,r_N), the ratio of the new with respect to the old if one change the position of the e-th electron from
r_e to r'
*/
int which_obdm=0;
if(e >= nup) { which_obdm=1; }
dcomplex tmp;
int place=0;
dcomplex prefactor=psiratio_1b/(dist1*npoints_eval);
for(int orbnum=0; orbnum < nmo; orbnum++) {
for(int orbnum2=0; orbnum2 < nmo; orbnum2++) {
//tmp=movals1(orbnum,0)*conj(movals1_base(e)(orbnum2,0))*prefactor;
/*! Huihuo Zheng
This is to based on my new definition:
\rho(r, r') = N\int dR psi*(r, R) psi(r', R) = \sum rho_{ij} phi_i*(r) phi_j(r')
in this way, one will find that, the phase factor is cancelled
*/
tmp=conj(movals1(orbnum,0))*movals1_base(e)(orbnum2,0)*prefactor;
avg.vals(nmo+2*which_obdm*nmo*nmo+place)+=tmp.real();
avg.vals(nmo+2*which_obdm*nmo*nmo+place+1)+=tmp.imag();
place+=2;
}
}
}
}
delete store;
}
int test_main( int, char*[] )
{
{ // basic_filebuf runtime results are ignored; as long as they don't crash
// or throw we are satisfied
fs::basic_filebuf<char> bfb;
fs::filebuf cfb;
bfb.open( "fstream_test_bffoo", std::ios_base::in );
cfb.open( "fstream_test_bffoo", std::ios_base::in );
# ifndef BOOST_NO_STD_WSTRING
fs::wfilebuf wfb;
wfb.open( "fstream_test_bffoo", std::ios_base::in );
# endif
}
std::remove( "fstream_test_bfoo" );
std::remove( "fstream_test_cfoo" );
# ifndef BOOST_NO_STD_WSTRING
std::remove( "fstream_test_wfoo" );
# endif
{
fs::basic_ofstream<char> bofs( "fstream_test_bfoo" );
fs::ofstream cofs( "fstream_test_cfoo" );
BOOST_CHECK( bofs.is_open() );
BOOST_CHECK( cofs.is_open() );
bofs << "fstream_test_bfoo";
cofs << "fstream_test_cfoo";
// these will fail, but they still test the interface
bofs.open( "fstream_test_bfoo" );
cofs.open( "fstream_test_cfoo" );
# ifndef BOOST_NO_STD_WSTRING
fs::wofstream wofs( "fstream_test_wfoo" );
BOOST_CHECK( wofs.is_open() );
wofs << L"fstream_test_wfoo";
wofs.open( "fstream_test_wfoo" ); // expected to fail
# endif
}
{
fs::basic_ifstream<char> bifs( "fstream_test_bfoo" );
fs::ifstream cifs( "fstream_test_cfoo" );
BOOST_CHECK( bifs.is_open() );
BOOST_CHECK( cifs.is_open() );
std::string b;
std::string c;
bifs >> b;
cifs >> c;
BOOST_CHECK( b == "fstream_test_bfoo" );
BOOST_CHECK( c == "fstream_test_cfoo" );
// these will fail, but they still test the interface
bifs.open( "fstream_test_bfoo" );
cifs.open( "fstream_test_cfoo" );
# ifndef BOOST_NO_STD_WSTRING
fs::wifstream wifs( "fstream_test_wfoo" );
BOOST_CHECK( wifs.is_open() );
std::wstring w;
wifs >> w;
BOOST_CHECK( w == L"fstream_test_wfoo" );
wifs.open( "fstream_test_wfoo" ); // expected to fail
# endif
}
{
fs::basic_fstream<char> bfs( "fstream_test_bfoo" );
fs::fstream cfs( "fstream_test_cfoo" );
BOOST_CHECK( bfs.is_open() );
BOOST_CHECK( cfs.is_open() );
std::string b;
std::string c;
bfs >> b;
cfs >> c;
BOOST_CHECK( b == "fstream_test_bfoo" );
BOOST_CHECK( c == "fstream_test_cfoo" );
// these will fail, but they still test the interface
bfs.open( "fstream_test_bfoo" );
cfs.open( "fstream_test_cfoo" );
# ifndef BOOST_NO_STD_WSTRING
fs::wfstream wfs( "fstream_test_wfoo" );
BOOST_CHECK( wfs.is_open() );
std::wstring w;
wfs >> w;
BOOST_CHECK( w == L"fstream_test_wfoo" );
wfs.open( "fstream_test_wfoo" ); // expected to fail
# endif
}
// std::remove( "fstream_test_bfoo" );
// std::remove( "fstream_test_cfoo" );
// # ifndef BOOST_NO_STD_WSTRING
// std::remove( "fstream_test_wfoo" );
// # endif
return 0;
}
void Average_ekt::evaluate_valence(Wavefunction_data * wfdata, Wavefunction * wf,
System * sys, Pseudopotential *psp, Sample_point * sample, Average_return & avg) {
/*
This is to evaluate the v_ij in extended Koopmans' theorem -- for valence bands
*/
wf->updateVal(wfdata,sample);
Wf_return wfval_base(wf->nfunc(),2);
wf->getVal(wfdata,0,wfval_base);
int nup=sys->nelectrons(0);
int ndown=sys->nelectrons(1);
int nelectrons=nup+ndown;
Array1 <doublevar> rn(3), rnp(3), rnpp(3);
Array1 <Array2 <dcomplex> > movals1_base(nelectrons);
Array2 <dcomplex> movals_p(nmo, 1);
Array1 <doublevar> VLoc(nelectrons);
Array1 <doublevar> VLoc0(nelectrons);
Array1 <doublevar> Vtest(nelectrons+1);
Array1 <dcomplex> pseudo_t(nmo);
/***************************************
Routines to get Kin and Vloc
****************************************/
Array2<doublevar> Kin(nelectrons, wf->nfunc());
//Array2<doublevar> Kin0(nelectrons, wf->nfunc());
Array2<dcomplex> movals_lap(nmo, 5);
for(int e=0; e< nelectrons; e++) {
movals1_base(e).Resize(nmo,1);
//Kin(e).Resize(1); //The Kinetic energy
calc_mos(sample, e, movals1_base(e));
}
// sys->calcKineticSeparated(sample,saved_r(i),Kin);
//***** calculate kinetic energy and potential energy
sys->calcKineticSeparated(wfdata, sample, wf, Kin);
sys->calcLocSeparated(sample, VLoc);
Array1 <Wf_return> wfs(nelectrons);
Wavefunction_storage * store;
wf->generateStorage(store);
for(int i=0; i< npoints_eval; i++) {
Array1 <doublevar> oldpos(3);
sample->getElectronPos(0,oldpos);
sample->setElectronPosNoNotify(0, saved_r(i));
calc_mosLap(sample, 0, movals_lap);
int nrandvar=psp->nTest();
Array1 <doublevar> rand_num(nrandvar);
for(int l=0; l< nrandvar; l++)
rand_num(l)=rng.ulec();
calc_mos(sample,0,movals_p);
calcPseudoMo(sys, sample, psp, rand_num, pseudo_t);
sample->setElectronPosNoNotify(0,oldpos);
Array1 <Wf_return> wf_eval;
wf->evalTestPos(saved_r(i),sample,wfs);
sys->calcLocWithTestPos(sample, saved_r(i), Vtest);
doublevar vtot = 0.0;
for (int e=0; e<nelectrons; e++) {
vtot += Vtest(e);
}
doublevar dist1=0;
for(int m=0; m < nmo; m++)
dist1+=norm(movals_p(m,0));
for(int orbnum=0; orbnum < nmo; orbnum++) {
avg.vals(orbnum)+=norm(movals_p(orbnum,0))/(dist1*npoints_eval);//this is the normalization
}
Array2<doublevar> totalv(nelectrons, wf->nfunc());
totalv = 0.0;
psp->calcNonlocSeparated(wfdata, sys, sample, wf, totalv);
int place = 0;
for (int orbnum = 0; orbnum < nmo; orbnum++ ) {
for (int orbnum2 = 0; orbnum2 < nmo; orbnum2++ ) {
dcomplex tmp3=conj(movals_p(orbnum, 0))*
(pseudo_t(orbnum2) +
Vtest(nelectrons)*movals_p(orbnum2, 0)
-0.5*movals_lap(orbnum2, 4)
+movals_p(orbnum2, 0)*vtot)
/(dist1*npoints_eval);
// tmp3=conj(movals_p(orbnum, 0))*(movals_p(orbnum2, 0))/(dist1*npoints_eval);
//dcomplex tmp3=conj(movals_p(orbnum, 0))*(pseudo_t(orbnum2))/(dist1*npoints_eval);
int which_obdm = 0;
avg.vals(nmo+8*nmo*nmo + 2*which_obdm*nmo*nmo+place) += tmp3.real();
avg.vals(nmo+8*nmo*nmo + 2*which_obdm*nmo*nmo+place+1) += tmp3.imag();
which_obdm = 1;
//tmp3=conj(movals_p(orbnum, 0))*(-0.5*movals_lap(orbnum2, 4))/(dist1*npoints_eval);
avg.vals(nmo+8*nmo*nmo + 2*which_obdm*nmo*nmo+place) += tmp3.real();
avg.vals(nmo+8*nmo*nmo + 2*which_obdm*nmo*nmo+place+1) += tmp3.imag();
place += 2;
}
}
ofstream dump;
if(dump_data) {
dump.open("EKT_DUMP",ios::app);
}
for(int e=0; e< nelectrons; e++) {
dcomplex psiratio_1b=conj(exp(dcomplex(wfs(e).amp(0,0)
-wfval_base.amp(0,0),
wfs(e).phase(0,0)
-wfval_base.phase(0,0))));
int which_obdm=0;
if(e >= nup) { which_obdm=1; }
dcomplex tmp, tmp2, tmp3;
int place=0;
dcomplex prefactor=psiratio_1b/(dist1*npoints_eval);
//cout << "Local potential" << " Kinetic" << " Pseudo" << endl;
// cout << VLoc(e) << " " << Kin(e, 0) << " " << totalv(e, 0) << endl;
for(int orbnum=0; orbnum < nmo; orbnum++) {
for(int orbnum2=0; orbnum2 < nmo; orbnum2++) {
// assert(wf->nfunc()==1);
tmp = 0.5*(movals_p(orbnum,0)*conj(movals1_base(e)(orbnum2,0))*prefactor
+ movals1_base(e)(orbnum, 0)*conj(movals_p(orbnum2, 0))*conj(prefactor));
tmp2 = tmp*(VLoc(e) + Kin(e, 0) + totalv(e, 0));
//rho_ij part the one body reduced density matrix
doublevar tmp2_mag=abs(tmp2);
if(tmp2_mag > ekt_cutoff) {
tmp2*=ekt_cutoff/tmp2_mag;
}
avg.vals(nmo+2*which_obdm*nmo*nmo+place) += tmp.real();
avg.vals(nmo+2*which_obdm*nmo*nmo+place+1) += tmp.imag();
//v_ij^v part
//tmp3 = 0.0;
avg.vals(nmo+4*nmo*nmo + 2*which_obdm*nmo*nmo+place)+=tmp2.real();
avg.vals(nmo+4*nmo*nmo + 2*which_obdm*nmo*nmo+place+1)+=tmp2.imag();
if(dump_data) {
if(orbnum==orbnum2 and orbnum==0) {
sample->getElectronPos(e,oldpos);
dump << which_obdm << "," << tmp2.real() << "," << tmp.real() << ","
<< VLoc(e) << "," << Kin(e,0) << "," << totalv(e,0) <<
"," << oldpos(0) << "," << oldpos(1) << "," << oldpos(2) << endl;
}
}
if (eval_conduction) {
//tmp3 = -1.0*psiratio_1b*conj(movals1_base(e)(orbnum, 0))*(vtot*movals_lap(orbnum2, 0)
// + pseudo_t(orbnum2) - 0.5*movals_lap(orbnum2, 4) + Vtest(nelectrons)*movals_lap(orbnum2, 0))/(dist1*npoints_eval);
tmp3 = -1.0*conj(movals1_base(e)(orbnum, 0))*movals_p(orbnum2, 0)*prefactor*(VLoc(e) + Kin(e, 0) + totalv(e, 0) + Vtest(e));
doublevar tmp3_mag=abs(tmp3);
if(tmp3_mag > ekt_cutoff) {
tmp3*=ekt_cutoff/tmp3_mag;
}
avg.vals(nmo+8*nmo*nmo + 2*which_obdm*nmo*nmo+place) += tmp3.real();
avg.vals(nmo+8*nmo*nmo + 2*which_obdm*nmo*nmo+place+1) += tmp3.imag();
}
place+=2;
}
}
}
}
delete store;
}
int main(int argc, char *argv[])
{
ows *o;
char *query;
o = ows_init();
o->config_file = buffer_init();
/* Config Files */
if (getenv("TINYOWS_CONFIG_FILE"))
buffer_add_str(o->config_file, getenv("TINYOWS_CONFIG_FILE"));
else if (getenv("TINYOWS_MAPFILE")) {
buffer_add_str(o->config_file, getenv("TINYOWS_MAPFILE"));
o->mapfile = true;
} else
buffer_add_str(o->config_file, OWS_CONFIG_FILE_PATH);
LIBXML_TEST_VERSION
xmlInitParser();
/* Parse the configuration file and initialize ows struct */
if (!o->exit) ows_parse_config(o, o->config_file->buf);
if (!o->exit) ows_log(o, 2, "== TINYOWS STARTUP ==");
/* Connect the ows to the database */
if (!o->exit) ows_pg(o, o->pg_dsn->buf);
if (!o->exit) ows_log(o, 2, "== Connection PostGIS ==");
/* Fill layers storage metadata */
if (!o->exit) ows_layers_storage_fill(o);
if (!o->exit) ows_log(o, 2, "== Filling Storage ==");
o->init = false;
#if TINYOWS_FCGI
if (!o->exit) ows_log(o, 2, "== FCGI START ==");
while (FCGI_Accept() >= 0) {
#endif
query=NULL;
if (!o->exit) query = cgi_getback_query(o); /* Retrieve safely query string */
if (!o->exit) ows_log(o, 4, query); /* Log input query if asked */
if (!o->exit && (!query || !strlen(query))) {
/* Usage or Version command line options */
if (argc > 1) {
if ( !strncmp(argv[1], "--help", 6)
|| !strncmp(argv[1], "-h", 2)
|| !strncmp(argv[1], "--check", 7)) ows_usage(o);
else if ( !strncmp(argv[1], "--version", 9)
|| !strncmp(argv[1], "-v", 2))
fprintf(stdout, "%s\n", TINYOWS_VERSION);
else ows_error(o, OWS_ERROR_INVALID_PARAMETER_VALUE, "Service Unknown", "service");
} else ows_error(o, OWS_ERROR_INVALID_PARAMETER_VALUE, "Service Unknown", "service");
o->exit=true; /* Have done what we have to */
}
if (!o->exit) o->request = ows_request_init();
if (!o->exit) ows_kvp_or_xml(o, query); /* Method is KVP or XML ? */
if (!o->exit) {
switch (o->request->method) {
case OWS_METHOD_KVP:
o->cgi = cgi_parse_kvp(o, query);
break;
case OWS_METHOD_XML:
o->cgi = cgi_parse_xml(o, query);
break;
default:
ows_error(o, OWS_ERROR_REQUEST_HTTP, "Wrong HTTP request Method", "http");
}
}
if (!o->exit) o->psql_requests = list_init();
if (!o->exit) ows_metadata_fill(o, o->cgi); /* Fill service's metadata */
if (!o->exit) ows_request_check(o, o->request, o->cgi, query); /* Process service request */
/* Run the right OWS service */
if (!o->exit) {
switch (o->request->service) {
case WFS:
o->request->request.wfs = wfs_request_init();
wfs_request_check(o, o->request->request.wfs, o->cgi);
if (!o->exit) wfs(o, o->request->request.wfs);
break;
default:
ows_error(o, OWS_ERROR_INVALID_PARAMETER_VALUE, "Service Unknown", "service");
}
}
if (o->request) {
ows_request_free(o->request);
o->request=NULL;
}
/* We allocated memory only on post case */
if (cgi_method_post() && query) free(query);
#if TINYOWS_FCGI
fflush(stdout);
o->exit = false;
}
ows_log(o, 2, "== FCGI SHUTDOWN ==");
OS_LibShutdown();
#endif
ows_log(o, 2, "== TINYOWS SHUTDOWN ==");
ows_free(o);
xmlCleanupParser();
return EXIT_SUCCESS;
}