void rhf_guess(double *F, double *H, double *P, double *S, double *X,
double *C, double *E, Molecule_t *molecule,
BasisFunc_t *bfns, int M)
{
int Nelecs = nelec(molecule);
int guess_type;
rtdb_get("scf:guess", &guess_type);
printf("\nInitial guess: %s\n", guess_type == GUESS_EHT ?
"extended Huckel theory" : "bare nuclei");
timer_new_entry("guess", "Initial guess");
timer_start("guess");
if (guess_type == GUESS_EHT)
guess_F_eht(F, S, bfns, M);
else
memcpy(F, H, M*M*sizeof(double));
diag_fock(F, X, C, E, M);
rhf_makedensity(P, C, Nelecs, M); // generate initial density guess
timer_stop("guess");
printf("Initial energy = %.8f\n\n", rhf_energy(P, F, H, M));
}
void FATR util_debug_(Integer *rtdb)
{
pid_t child;
char *argv[20];
char display[256], path[256], title[256], pid[256], xterm[256];
sprintf(title, "Debugging NWChem process %d", GA_Nodeid());
sprintf(pid, "%d", getpid());
if (!rtdb_get(*rtdb, "dbg:path", MT_CHAR, sizeof(path), path))
strcpy(path, "nwchem");
if (!rtdb_get(*rtdb, "dbg:xterm", MT_CHAR, sizeof(xterm), xterm))
xterm[0] = 0;
if (!rtdb_get(*rtdb, "dbg:display", MT_CHAR, sizeof(display), display)) {
char *disp = getenv("DISPLAY");
if (!disp)
disp = "unix:0.0";
strcpy(display, disp);
}
argv[1] = "-T";
argv[2] = title;
argv[3] = "-display";
argv[4] = display;
argv[5] = "-e";
#if defined(SOLARIS) && !defined(FUJITSU_SOLARIS)
argv[6] = "dbx";
argv[7] = path;
argv[8] = pid;
argv[9] = 0;
if (!xterm[0])
strcpy(xterm, "/usr/openwin/bin/xterm");
#elif defined(AIX) || defined(IBM) || defined(IBMSP) || defined(LAPI)
argv[6] = "dbx";
argv[7] = "-f";
argv[8] = "-a";
argv[9] = pid;
argv[10] = 0;
if (!xterm[0])
strcpy(xterm, "/usr/bin/X11/xterm");
#elif defined(IFCLINUX) && defined(LINUXIA64)
argv[6] = "idb";
argv[7] = "-pid";
argv[8] = pid;
argv[9] = path;
argv[10] = 0;
if (!xterm[0])
strcpy(xterm, "/usr/bin/X11/xterm");
#elif defined(LINUX) || defined(MACX)
argv[6] = "gdb";
argv[7] = path;
argv[8] = pid;
argv[9] = 0;
if (!xterm[0])
strcpy(xterm, "/usr/X11R6/bin/xterm");
#elif defined(HPUX)
argv[6] = "gdb";
argv[7] = path;
argv[8] = pid;
argv[9] = 0;
if (!xterm[0])
strcpy(xterm, "/usr/bin/X11/xterm");
#elif defined(SGI_N32) || defined(SGI) || defined(SGITFP)
argv[6] = "dbx";
argv[7] = "-p";
argv[8] = pid;
argv[9] = 0;
if (!xterm[0])
strcpy(xterm, "/usr/bin/X11/xterm");
#else
GA_Error("Don't know how to debug on this machine", 0);
#endif
argv[0] = xterm;
if (GA_Nodeid() == 0) {
int i;
printf("\n Starting xterms with debugger using command\n\n ");
for (i=0; argv[i]; i++)
printf("'%s' ", argv[i]);
printf("\n\n");
fflush(stdout);
}
GA_Sync();
child = fork();
if (child < 0) {
GA_Error("util_debug: fork failed?", 0);
}
else if (child > 0) {
sleep(5); /* Release cpu while debugger starts*/
}
else {
execv(xterm, argv);
perror("");
GA_Error("util_debug: execv of xterm with debugger failed", 0);
}
}
void rhf_loop(Molecule_t *molecule, BasisFunc_t *bfns, int M)
{
int i, n, Nelecs;
double t0;
double hfe, olde, deltap;
double diiserror;
double *H; // core Hamiltonian
double *S; // overlap
double *X; // transformation to orthonormal basis, stored by rows
double *F; // Fock matrix
double *P; // density
double *P0; // stored density from previous step
double *C; // AO coefficients in MO
double *E; // orbital energies
double *ErrM;// error matrix, e=FDS-SDF
int nbytes; // bytes in matrix to allocate
int maxiter; // max # scf iterations
int direct; // enable direct scf (1/0)
int do_diis; // is diis enabled (0/1)
int diisbas; // diis subspace dimension
int molden_out; // print vectors to molden format or not
double Enuc; // nuclei repulsion energy
DIISList_t *diislist; // list with stored Fock and error matrices
// read parameters from the rtdb
rtdb_get("scf:maxiter", &maxiter);
rtdb_get("scf:direct", &direct );
rtdb_get("scf:diis", &do_diis);
rtdb_get("scf:diisbas", &diisbas);
rtdb_get("visual:molden", &molden_out);
n = 1; // iteration number 1
t0 = MPI_Wtime();
nbytes = M * M * sizeof(double);
diislist = NULL;
Enuc = enuc(molecule);
Nelecs = nelec(molecule);
H = (double *) qalloc(nbytes);
S = (double *) qalloc(nbytes);
X = (double *) qalloc(nbytes);
F = (double *) qalloc(nbytes);
P = (double *) qalloc(nbytes);
P0= (double *) qalloc(nbytes);
C = (double *) qalloc(nbytes);
E = (double *) qalloc(M*sizeof(double));
// compute core Hamiltonian and overlap matrices
read_1e_integrals(H, S, bfns, M);
// basis orthogonalization
orthobasis(S, X, M);
// guess
rhf_guess(F, H, P, S, X, C, E, molecule, bfns, M);
olde = rhf_energy(P, F, H, M) + Enuc;
printf(" iter. Energy Delta E RMS-Dens DIIS-Err time\n");
printf("----------------------------------------------------------------------------\n");
while (1) {
if (n > maxiter) {
printf("----------------------------------------------------------------------------\n");
printf(" not converged!\n");
errquit("no convergence of SCF equations! Try to increase scf:maxiter\n");
}
memcpy(P0, P, nbytes); // store actual P
if (direct) {
// integral-direct
rhf_makefock_direct(F, H, P, bfns, M);
}
else {
// conventional scf (2e int-s from disk)
rhf_makefock(F, H, P, M);
}
// in fact, now we have Fi and Di, used to contruct this Fi
ErrM = (double *) qalloc(nbytes);
make_error_matrix(ErrM, F, P, S, M);
diiserror = maxerr(ErrM, M);
// if DIIS is enabled
if (do_diis && diisbas != 0) {
if (!diislist)
diislist = newDIISList(ErrM, F, M);
else
diis_store(diislist, ErrM, F, M, diisbas);
// extrapolate new F:
diis_extrapolate(F, diislist, diisbas);
}
diag_fock(F, X, C, E, M);
rhf_makedensity(P, C, Nelecs, M);
deltap = rmsdens(P, P0, M);
hfe = rhf_energy(P, F, H, M) + Enuc;
printf("%4d%17.8f%15.8f%15.8f%15.8f%8.2f\n", n, hfe, hfe-olde, deltap, diiserror, MPI_Wtime()-t0);
if (deltap < 1e-6)
break;
olde = hfe;
n++;
}
printf("----------------------------------------------------------------------------\n");
printf(" Total SCF energy =%15.8f\n", hfe);
printf(" Nuclear repulsion energy =%15.8f\n", Enuc);
printf("\n\n");
/* save results to rtdb */
rtdb_set("scf:etot", "%d", hfe);
rtdb_set("scf:enuc", "%d", Enuc);
// Освобождение ресурсов, которые были заняты DIIS
if (do_diis && diislist)
removeDIISList(diislist);
// Вывод результатов
// Энергии орбиталей
printf("\n");
printf(" Molecular Orbitals Summary\n");
printf(" +-----+-----+----------------+----------+\n");
printf(" | No | Occ | Energy | Symmetry |\n");
printf(" +-----+-----+----------------+----------+\n");
for (i = 0; i < M; i++)
printf(" | %-3d | %1d | %14.8f | ? |\n", i+1, (i < Nelecs/2) ? 2 : 0, E[i]);
printf(" +-----+-----+----------------+----------+\n");
// Вывод векторов в файл в формате Molden
if (molden_out) {
int i;
int *occ = (int *) qalloc(sizeof(int) * M);
memset(occ, 0, sizeof(int) * M);
for (i = 0; i < Nelecs/2; i++)
occ[i] = 2;
vectors_molden(molecule, C, E, occ, M);
qfree(occ, sizeof(int) * M);
}
// population analysis
mulliken(molecule, bfns, P, S, M);
loewdin (molecule, bfns, P, S, M);
// properties
scf_properties_rhf(molecule, P, M);
qfree(H, nbytes);
qfree(S, nbytes);
qfree(X, nbytes);
qfree(F, nbytes);
qfree(P, nbytes);
qfree(P0,nbytes);
qfree(C, nbytes);
qfree(E, M*sizeof(double));
}
