void uhfsolve::setupF(){
//set up the Fock matrix
double Di = 0;
double Ex = 0;
double DiMinusEx = 0;
for(int p=0;p<nStates;p++){
for(int q=0;q<nStates;q++){
//F(p,q) = Bs.h(p,q);
Fu(p,q) = Bs.h(p,q);
Fd(p,q) = Bs.h(p,q);
for(int r=0;r<nStates;r++){
for(int s=0;s<nStates;s++){
//Di = Bs.v(p,r)(q,s);
//Ex = Bs.v(p,r)(s,q);
Di = Bs.v(p,q)(r,s);
Ex = Bs.v(p,s)(r,q);
DiMinusEx = Di-Ex;
//F(p,q) += 0.5*coupledMatrixTilde(p,q,r,s)*P(r,s); //Alt. 2 27/5 2014
Fu(p,q) += Pu(s,r)*(Di-Ex) + Pd(s,r)*Di;
Fd(p,q) += Pd(s,r)*(Di-Ex) + Pu(s,r)*Di;
}
}
}
}
}
void uhfsolve::setupP(){
//setup density matrix, make a first guess
//P.zeros(); //we don't have any reason to do this any other ways yet.
//P.eye();
//Pu.eye();
//Pd.eye();
//Pu.zeros(nStates, nElectronsU);
//Pd.zeros(nStates, nElectronsD);
//Pu = dampingFactor*Pu + (1-dampingFactor)*Cu.submat(0,0,nStates-1, nElectronsU-1)*Cu.submat(0,0,nStates-1, nElectronsU-1).t();
//Pd = dampingFactor*Pd + (1-dampingFactor)*Cd.submat(0,0,nStates-1, nElectronsD-1)*Cd.submat(0,0,nStates-1, nElectronsD-1).t();
//Pu = dampingFactor*Pu + (1-dampingFactor)*Cu.submat(0,0,nStates, nElectronsU)*Cu.submat(0,0,nStates, nElectronsU).t();
//Pd = dampingFactor*Pd + (1-dampingFactor)*Cd.submat(0,0,nStates, nElectronsD)*Cd.submat(0,0,nStates, nElectronsD).t();
//Pu = Cu.submat(0,0,nStates, nElectronsU)*Cu.submat(0,0,nStates, nElectronsU).t();
//Pd = Cd.submat(0,0,nStates, nElectronsD)*Cd.submat(0,0,nStates, nElectronsD).t();;
//Pu = Cu*Cu.t();
//Pd = Cd*Cd.t();
Pu = Cu.submat(0,0,nStates-1, nElectronsU-1)*Cu.submat(0,0,nStates-1, nElectronsU-1).t(); //new
Pu(0,1) = 0.1; //non-interacting initial condition
Pd = Cd.submat(0,0,nStates-1, nElectronsD-1)*Cd.submat(0,0,nStates-1, nElectronsD-1).t();
}
double *cubic(double dx, double u1, double v1, double u2, double v2) {
double a, b, c, d;
double *dd = (double *) malloc(2*sizeof(double));
d = u2;
c = v2;
b = (3*u1+v1*dx+2*c*dx-3*d)/(dx*dx);
a = (2*u1+v1*dx+1*c*dx-2*d)/(dx*dx*dx);
dd[0] = Pu(a,b,c,d,-K*dx);
dd[1] = Pv(a,b,c,d,-K*dx);
return dd;
}
int ct_stab_parse(const char *ofile, int option, ...)
{
FILE *fp;
if ( ! (fp = fopen(ofile, "rb")) ) {
#ifdef __CYGWIN32__
const char *suffixes[] = { ".exe", ".com", 0 };
int i;
for ( i = 0; suffixes[i]; i ++ ) {
char op[MAXPATHLEN + 1];
strcpy(op, ofile);
strcat(op, suffixes[i]);
if ( (fp = fopen(op, "rb")) )
break;
}
if ( ! suffixes[i] )
#endif
{
fprintf(stderr, "ct_stab_parse: cannot open '%s'\n", ofile);
return -1;
}
}
#define Pm(x) fprintf(stderr, "%s\n", (char *) (x));
#define Pu(x) fprintf(stderr, "%s = %lu\n", #x, (unsigned long) (x))
#define Px(x) fprintf(stderr, "%s = %08lx\n", #x, (unsigned long) (x))
#define Ps(x) fprintf(stderr, "%s = \"%s\"\n", #x, (char *) (x))
#define Pss(x,s) fprintf(stderr, "%s = \"%*s\"\n", #x, (int) (s), (char *) (x))
#if 0
{
struct external_filehdr fh;
fseek(fp, 0, 0);
fread(&fh, sizeof(fh), 1, fp);
Pm("external_filehdr");
Px(fh.f_magic);
Px(fh.f_nscns);
Px(fh.f_timdat);
Px(fh.f_symptr);
Px(fh.f_nsyms);
Px(fh.f_opthdr);
Px(fh.f_flags);
}
{
AOUTHDR fh;
fseek(fp, 0, 0);
fread(&fh, sizeof(fh), 1, fp);
Pm("AOUTHDR");
Px(fh.magic);
Px(fh.vstamp);
Px(fh.tsize);
Px(fh.dsize);
Px(fh.bsize);
Px(fh.entry);
Px(fh.text_start);
Px(fh.data_start);
}
#endif
{
FILHDR fh;
fseek(fp, 0, 0);
fread(&fh, sizeof(fh), 1, fp);
Pm("FILHDR");
Px(fh.e_magic);
Px(fh.e_cblp);
Px(fh.e_cp);
Px(fh.e_crlc);
Px(fh.e_cparhdr);
Px(fh.e_minalloc);
Px(fh.e_maxalloc);
Px(fh.e_ss);
Px(fh.e_sp);
Px(fh.e_csum);
Px(fh.e_ip);
Px(fh.e_cs);
Px(fh.e_lfarlc);
Px(fh.e_ovno);
/* fh.e_res[4][2] */
Px(fh.e_oemid);
Px(fh.e_oeminfo);
/* fh.e_res2[10][2] */
Px(fh.e_lfanew);
/* fh.dos_message[16][4] */
Px(fh.nt_signature);
Pm("From standard header");
Px(fh.f_magic);
Px(fh.f_nscns);
Px(fh.f_timdat);
Px(fh.f_symptr);
Px(fh.f_nsyms);
Px(fh.f_opthdr);
Px(fh.f_flags);
// exit (1);
fseek(fp, fh.f_opthdr, SEEK_CUR);
{
int i;
Pm("Sections");
for ( i = 0; i < fh.f_nscns; i ++ ) {
SCNHDR sh;
fread(&sh, sizeof(sh), 1, fp);
Pm("");
Pss(sh.s_name, sizeof(sh.s_name));
Px(sh.s_paddr);
Px(sh.s_vaddr);
Pu(sh.s_size);
#if 0
Px(sh.s_scnptr);
Px(sh.s_relptr);
Pu(sh.s_nreloc);
Pu(sh.s_nlnno);
Px(sh.s_flags);
#endif
}
}
if ( fh.f_opthdr == sizeof(AOUTHDR) ) {
AOUTHDR aoh;
Pm("AOUTHDR");
fread(&aoh, sizeof(aoh), 1, fp);
Px(aoh.magic);
Px(aoh.vstamp);
Px(aoh.tsize);
Px(aoh.dsize);
Px(aoh.bsize);
Px(aoh.entry);
Px(aoh.text_start);
Px(aoh.data_start);
}
exit(1);
{
int i;
fseek(fp, fh.f_symptr, 0);
Pm("Reading symbols");
for ( i = 0; i < fh.f_nsyms; i ++ ) {
SYMENT se;
fread(&se, sizeof(se), 1, fp);
// Ps(se.e.e_name);
if ( se.e.e.e_zeroes ) {
Ps(se.e.e_name);
} else {
Px(se.e.e.e_zeroes);
Px(se.e.e.e_offset);
}
Px(se.e_value);
Px(se.e_scnum);
Px(se.e_type);
Px(se.e_sclass[0]);
Px(se.e_numaux[1]);
}
}
}
fclose(fp);
return 0;
}
