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Copy pathrun_symhyb.c
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run_symhyb.c
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#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include <mpi.h>
#include <omp.h>
#include <unistd.h>
#include <gsl/gsl_complex.h>
#include <gsl/gsl_complex_math.h>
#include <gsl/gsl_math.h>
#include <gsl/gsl_multimin.h>
#include <gsl/gsl_sort.h>
#include "f2c.h"
#include "ran2.c"
#include "basic.h"
#include "matrix.h"
#include "lattice.h"
#include "inverse.c"
#include "hop.c"
#include "hamil.h"
#include "arp.h"
#include "weighting.cpp"
#include "hybblock.cpp"
double find_gm(sectorinfo ginfo[], int argument[], int forced_gindex, int forced_ndeg);
void build_ginfo(int id_imp, char *save_directory, int count, typebasis **basis, PNSpara egv, sectorinfo *ginfo, int *laniter, int target_sector, int first);
void build_argument(int argument[], sectorinfo ginfo[], double gm, int *degenerac, int forced_gindex, int forced_ndegy);
double find_ground(int id_imp, char *save_directory, int count, gsl_complex **groundt, typebasis **basis, sectorinfo ginfo[], int gindex, PNSpara egv, int *lancount, int tol, int CALL_ARPACK);
int init_table(Glist *table);
int print_table(Glist *table);
int free_table(Glist *table);
void compute_self(typebasis **basis, int argument[], sectorinfo ginfo[], PNSpara egv, int degeneracy, int count, char *save_directory, gsl_complex ***Self, Glist *table, int n);
int compute_gnew(gsl_complex *hopmatrix, gsl_complex ****Self, int count, char *save_directory, Quad *quadrature);
int build_bath(int n, gsl_complex ***Green_bath, PNSpara egv);
int continued_fraction(gsl_complex ***Green, int mu, int nu, int direction, double *ai, double *bi, double gm, double p0inner, int dimension);
double func_zeroSOC(double p[], int n);
double my_f_zeroSOC(const gsl_vector *v, void *params);
void my_df_zeroSOC(const gsl_vector *v, void *params, gsl_vector *df);
void my_fdf_zeroSOC(const gsl_vector *x, void *params, double *f, gsl_vector *df);
double func(double p[], int n);
double my_f(const gsl_vector *v, void *params);
void my_df(const gsl_vector *v, void *params, gsl_vector *df);
void my_fdf(const gsl_vector *x, void *params, double *f, gsl_vector *df);
int corcd(typebasis **basis, sectorinfo ginfo[], int gindex, int direction, int mu, int spin, gsl_complex *p0, gsl_complex coeff, gsl_complex *ground);
int build_p0_gen(typebasis **basis, sectorinfo ginfo[], int gindex, gsl_complex *ground, gsl_complex *p0, double *p0inner, Glist *table);
int tosector(typebasis **basis, sectorinfo ginfo[], int gindex, int spin, int direction);
void minimize(int count, PNSpara egv, double *minimal, int *iter, double converge, int n);
void minimize_zeroSOC(int count, PNSpara egv, double *minimal, int *iter, double converge, int n, int sp);
int save_aibi(Glist *table, char *save_directory, int count, int degeneracy, int n);
void save_parameters(sectorinfo **ginfo, int **argument, PNSpara *egv, int count, int *degeneracy, int tol, FILE *fsave);
int print_gnew(FILE *file, gsl_complex ***Green);
int print_green(FILE *file, gsl_complex ***Green);
int print_self(FILE *file, gsl_complex ***Green, int start, int end);
int print_lattice(FILE *file, gsl_complex ***Green, int start, int end);
double normalize_gsc(gsl_complex *vec, int block);
void print_complex(gsl_complex cmnumber);
long ranseed = -1;
//long seed = -134551;
double SOC, J, DELTA, Uinter, MU, Interval, Hz, JTD;
gsl_complex **Ecluster, cone;
double *Matsu;
double filling[Ni], doccu[Ni];
int beta, Nmax, Lanmax, Blocks, Spinmax, nset, nctot, Powns, Powns2, myrank, size, nb, tnb, Njj, Ndd, tol_small, Nonzero_SOC, ROTATE, beta_real = 0, Vmax = SDmax;
gsl_complex ****Self, ****Greennew, zero, *hopmatrix;
MPI_Datatype MPI_GSL_COMPLEX;
PNSpara fegv;
gsl_complex ***Tbath;
int main(int argc, char *argv[]){
int i, j, k, n, count_init, count, titer, iter[Ni] = {0}, cont=0;
int degeneracy[Ni]={0}, tol, Repeat;
int **laniter;
int forced_gindex=0, forced_ndeg=0;
typebasis **basis;
//sectorinfo ginfo[Ni][2*Ns+1];
sectorinfo **ginfo;
PNSpara egv[Ni];
double U_init, U_final, difference[Ni] = {0}, dummy, re, im, Converge, gm, ratio, Efermi;
//Converge = tolerance for the function 'minimize'
double *p = mkvectord(Ni*Np);
FILE *fd, *fp=NULL, *fmain=NULL, *fsave, *fresult;
char save_directory[1024]={0}, prmain[1024], parameters[1024], para[1024], saveEV[1024], paratemp[1024];
gsl_complex ****Greenold;
MPI_Datatype itype[2] = {MPI_DOUBLE, MPI_DOUBLE};
MPI_Aint idisp[2] = {0, sizeof(double)};
int iblock[2] = {1, 1};//real and imaginary part, respectively
MPI_Init(&argc, &argv);
MPI_Comm_size(MPI_COMM_WORLD, &size);
MPI_Comm_rank(MPI_COMM_WORLD, &myrank);
MPI_Type_create_struct(2, iblock, idisp, itype, &MPI_GSL_COMPLEX);
MPI_Type_commit( &MPI_GSL_COMPLEX );
if(argc != 16 && argc != 18){
printf("Usage :: %s <inputfilename> <Hz> <JTD> <SOC> <J> <U_init> <U_final> <DELTA> <Lanmax> <beta> <Nmax> <ratio new/old> <Repeat> <Interval> <tol_small> <optional: forced_gindex> <optional: forced_ndeg>\n", argv[0]);
printf("Usage :: %s <inputfilename> <Hz> <JTD> <SOC> <J> <U_init> <U_final> <DELTA> <Lanmax> <beta> <Nmax> <ratio new/old> <Repeat> <Interval> <tol_small> <optional: beta_real> <optional: number_max_states>\n", argv[0]);
exit(1);
}
zero = gsl_complex_rect(0,0);
cone = gsl_complex_rect(1,0);
printf("OMPNUMTHREADS initilized : %d\n", OMPNUMTHREADS ) ;
//parameters
nb=NB;
tnb=2*NB;
nctot=NC;
Spinmax = 2*Ns+1;
Powns = (int)pow(2,Ns);
Powns2 = (int)pow(2,2*Ns);
tol = 8;
Converge = pow( 10, -tol ); //tolerance for the function 'minimize'
//nset = nb/4;
if(Ns != nctot+nb ){
printf("'Ns' should be equal to 'nctot+nb'!\n");
exit(1);
}
//read parameters
Hz = atof( argv[2] );
JTD = atof( argv[3] );
SOC = atof( argv[4] );
J = atof( argv[5] );
U_init = atof( argv[6] );
U_final = atof( argv[7] );
DELTA = atof( argv[8] );
Lanmax = atoi( argv[9] );
beta = atoi( argv[10] );
Nmax = atoi( argv[11] );
ratio = atof( argv[12] );
Repeat = atoi( argv[13] );
Interval = atof( argv[14] );
tol_small = atof( argv[15] );
if( argc == 18 ){
i = atoi( argv[17] );
if( i > 10 ){
beta_real = atoi( argv[16] );
Vmax = i;
}
else{
forced_gindex = atoi( argv[16] );
forced_ndeg = atoi( argv[17] );
}
}
int **argument = mkmatrixi(Ni, Vmax);
for(n=0; n<Ni; n++) for(i=0; i<Vmax; i++) argument[n][i] = 0;
//end of read parameters
char Shead;
if( fabs(SOC) < 1e-6 ){
ROTATE = 0;
Nonzero_SOC = 0;
Shead = 'o';
Blocks = (Ns+1)*(Ns+1);
if( PARAMAGNETIC ) Shead = 'n';
}
else{
ROTATE = 1;
Nonzero_SOC = 1;
Shead = 'i';
Blocks = 2*Ns+1;
if( PARAMAGNETIC ) Shead = 'j';
}
//initialize
fd = fopen(argv[1], "r");
nofile(fd, argv[1]);
fscanf(fd, "%d", &count_init);
fscanf(fd, "%lf", &Uinter);
fscanf(fd, "%lf", &MU);
fscanf(fd, "%d", &i);
fscanf(fd, "%d", &n);
fscanf(fd, "%d", &n);
for(n=0; n<Ni; n++){
egv[n].egbath = mkvectord(tnb);
egv[n].hybrid = mkgscmatrixd(tNC, tnb);
fscanf(fd, "%d", °eneracy[n]);
for(i=0; i<degeneracy[n]; i++) for(j=0; j<3; j++) fscanf(fd, "%lf", &dummy);
for(k=0; k<tnb; k++){
fscanf(fd, "%lf", &dummy);
egv[n].egbath[k] = dummy;
}
for(j=0; j<tNC; j++) for(k=0; k<tnb; k++){
fscanf(fd, "%lf %lf", &re, &im);
egv[n].hybrid[j][k] = gsl_complex_rect( re, im );
}
}
fclose(fd);
//end of initialize
Tbath = mkgsctritensord(Nmax, tNC, tNC);
fegv.egbath = mkvectord(tnb);
fegv.hybrid = mkgscmatrixd(tNC, tnb);
Ecluster = mkgscmatrixd( NU, NU);
basis = mkmatrixb(Powns2, 2);
laniter = mkmatrixi(Ni, Blocks);
Greennew = mkgsctetratensord(Ni, Nmax, tNC, tNC);
Greenold = mkgsctetratensord(Ni, Nmax, tNC, tNC);
Self = mkgsctetratensord(Ni, Nmax, tNC, tNC);
Matsu = mkvectord(Nmax);
for(i=0; i<Nmax; i++) wn = (double)( (2*i+1) * PI/beta );
initWwn( Matsu, Nmax );
if( USEHYBBLOCK ) {
infoHybblock iHyb( "inputs/HYBBLOCK" ); if(myrank<1) iHyb.show();
int nblock = iHyb.nblock;
int nSpinFit = -Nonzero_SOC+2;
for(n=0; n<Ni; n++){
PNSpara egvtmp;
egvtmp.egbath = mkvectord(tnb);
egvtmp.hybrid = mkgscmatrixd(tNC, tnb);
for(k=0; k<tnb; k++){
egvtmp.egbath[k] = 0.;
for(j=0; j<tNC; j++) {
GSL_REAL( egvtmp.hybrid[j][k] ) = 0.;
GSL_IMAG( egvtmp.hybrid[j][k] ) = 0.;
}
}
for(int sp=0; sp<nSpinFit; sp++) {
for(int iblock=0; iblock<nblock; iblock++){
int nInd = iHyb.blockIndArr[iblock].size();
int indArr[tNC];
for(i=0; i<nInd; i++ ) indArr[i] = iHyb.blockIndArr[iblock][i] + sp ;
int nIndBath = iHyb.nbathBlockArr[iblock];
int indBathArr[Np];
for(i=0; i<nIndBath; i++ ) indBathArr[i] = iHyb.bathBlockIndArr[iblock][i]*(iHyb.ispin+1) + sp ;
convert_egv_to_p_blockSym( egv[n], p, sp, iblock,
nInd, indArr, nIndBath, indBathArr
);
convert_p_to_egv_blockSym( egvtmp, p, sp, iblock,
nInd, indArr, nIndBath, indBathArr
);
}
}
for(k=0; k<tnb; k++){
egv[n].egbath[k] = egvtmp.egbath[k] ;
for(j=0; j<tNC; j++) {
GSL_REAL( egv[n].hybrid[j][k] ) = GSL_REAL( egvtmp.hybrid[j][k] );
GSL_IMAG( egv[n].hybrid[j][k] ) = GSL_IMAG( egvtmp.hybrid[j][k] );
}
}
free(egvtmp.egbath);
freegscmatrixd(egvtmp.hybrid, tNC);
if( myrank == 0 ) print_egv("Convert (USEHYBBLOCK=1)", egv[n]);
}
}
else {
//apply constraint
for(n=0; n<Ni; n++){
convert_egv_to_p(egv[n], p);
convert_p_to_egv(egv[n], p);
if( myrank == 0 ) print_egv("Convert", egv[n]);
}
//for(n=0; n<Ni; n++){
// convert_egv_to_p(egv[n], p);
// convert_p_to_egv(egv[n], p);
// if( myrank == 0 ) print_egv("Convert", egv[n]);
//}
//end of constraint
}
char tails[1024];
int mytail;
if( forced_gindex ){
sprintf(tails,
"%cDir_OPT%dVec%d_UF%.2lf_UT%.2lf_ns%d_nc%dnb%d_beta%d_Nmax%d_Hz%.3lf_JT%.3lf_S%.3lf_J%.3lf_D%.3lf_mix%.2lf_tol%d_Nint%d_n%d_R%d_ts%d_fg%d_fd%d",
Shead, Tolgreen, Nvec, U_init, U_final, Ns, nctot, nb, beta, Nmax, Hz, JTD, SOC, J, DELTA, ratio, tol, Nintx, size, ROTATE, tol_small, forced_gindex, forced_ndeg
);
sprintf(save_directory, "%s/%s", Path_save, tails);
}
else{
sprintf(tails,
"%cDir_OPT%dVec%d_UF%.2lf_UT%.2lf_ns%d_nc%dnb%d_beta%d_Nmax%d_Hz%.3lf_JT%.3lf_S%.3lf_J%.3lf_D%.3lf_mix%.2lf_tol%d_Nint%d_n%d_R%d_ts%d_IT%d",
Shead, Tolgreen, Nvec, U_init, U_final, Ns, nctot, nb, beta, Nmax, Hz, JTD, SOC, J, DELTA, ratio, tol, Nintx, size, ROTATE, tol_small, beta_real
);
sprintf(save_directory, "%s/%s", Path_save, tails);
}
if( myrank == 0 ){
mytail = mk_savedir(save_directory);
if( mytail ) sprintf(tails, "%s_%d", tails, mytail);
if( fabs(Uinter-U_init) < 0.0001 && mytail ) cont = 1;
else cont = 0;
}
MPI_Bcast(save_directory, 1024, MPI_CHAR, 0, MPI_COMM_WORLD);
MPI_Bcast(&cont, 1, MPI_INT, 0, MPI_COMM_WORLD);
Quad quadrature;
hopmatrix = mkgscvectord(Nintx*Ninty*Nintz*NU*NU);
Efermi = compute_hopmatrix_all(hopmatrix, &quadrature);
MU = 0;
char paraEcluster[1024];
gsl_complex **transform = mkgscmatrixd(NU, NU);
initgscmatrixd(transform, NU, NU);
for(i=0; i<NU; i++) transform[i][i] = gsl_complex_rect(1,1);
if( ROTATE ){
init_transform(transform);
//init_Ecluster( Ecluster, hopmatrix, &quadrature );
//sprintf(paraEcluster, "%s/Ecluster_before_rotation.dat", save_directory);
//save_Ecluster(paraEcluster, Ecluster);
//iunitary(Ecluster, Ecluster, transform, NU);
//sprintf(paraEcluster, "%s/Ecluster_independent_rotation.dat", save_directory);
//save_Ecluster(paraEcluster, Ecluster);
rotate_hopmatrix(hopmatrix, transform);
}
init_Ecluster( Ecluster, hopmatrix, &quadrature );
//symmetrize bath parameters
for(n=0; n<Ni; n++){
if( !Nonzero_SOC ) set_inter_spin_zero(&egv[n]);
//symmetrize_egv(&egv[n], transform);
}
freegscmatrixd(transform, NU);
sprintf(paraEcluster, "%s/Ecluster.dat", save_directory);
save_Ecluster(paraEcluster, Ecluster);
update_chem(Ecluster);
MPI_Barrier( MPI_COMM_WORLD);
if( myrank == 0 ){
if( ratio > 1 || ratio < 0 ){
printf("ratio must be in the range [0:1]!\n");
exit(1);
}
sprintf(parameters, "%s/datafile", save_directory);
mkdirectory(parameters);
sprintf(parameters, "%s/ongoing", save_directory);
mkdirectory(parameters);
sprintf(parameters, "%s/ongoing/weightwn.dat", save_directory);
print_doubleArr( parameters , Matsu, Wwn, 0, Nmax );
if( Debug ){
printf("Debug output ON\n");
sprintf(parameters, "%s/debug", save_directory);
mkdirectory(parameters);
}
}
ginfo = (sectorinfo **) malloc( Ni * sizeof(sectorinfo*));
for(n=0; n<Ni; n++){
ginfo[n] = (sectorinfo *) malloc( Blocks*sizeof(sectorinfo) );
build_bitbasis(Ns, basis, ginfo[n], Nonzero_SOC);
construct_mapnumber(Ecluster, basis, ginfo[n], 0, Blocks, &Ndd, &Njj);
if(myrank<1) print_ginfo(Ns, ginfo[n], Blocks);
}
int iu, iumax, sign, sp;
iumax = (U_final - U_init)/Interval;
sign = iumax > 0 ? 1 : -1;
iumax = abs(iumax)+1;
//control_para = U_init;
Glist table[Ni][8*nctot*nctot];
for(n=0; n<Ni; n++){
init_table(table[n]);
//if( myrank == 0 ) print_table(table[n]);
}
for(iu=0; iu<iumax; iu++){
Uinter = U_init + sign*Interval*iu;
//MU = Efermi + Uinter/2. + DELTA;
MU = Efermi + 2*Uinter - 4*J + DELTA;
//MU = Uinter/2 + DELTA;
init_Ecluster( Ecluster, hopmatrix, &quadrature );
update_chem(Ecluster);
if(myrank<1) print_gscmatrixd("Ecluster: after update_chem", Ecluster, NU, NU);
if( cont != 1 ) count = 0;
else {
count = count_init;
Repeat += count;
}
sprintf(parameters, "%s/parameters_u%.2lf.dat", save_directory, Uinter);
sprintf(prmain, "%s/output_u%.2lf.txt", save_directory, Uinter);
if( myrank == 0 ){
fmain = fopen(prmain, "w"); nofile(fmain, "fmain");
fp = fopen(parameters, "w"); nofile(fp, "fp");
fprintf(fmain, "#Initial data from %s\n", argv[1]);
fprintf(fp, "#count\t");
for(n=0; n<Ni; n++)
fprintf(fp, "chi2_%d\t\titer_%d\tdegen_%d\tlanc_%d\tgm_%d\t\tgptl_%d\tnpos_%d\tdouble_%d\ttfilling_%d\t", n, n, n, n, n, n, n, n, n);
fprintf(fp, "\n");
fflush(fp);
}
do{
count++;
int already_done, gnode;
for(n=0; n<Ni; n++){
build_ginfo(n, save_directory, count, basis, egv[n], ginfo[n], laniter[n], forced_gindex, count == count_init+1);
//gm = ginfo[Ns].energy;
gm = find_gm(ginfo[n], argument[n], forced_gindex, forced_ndeg); //Find lowest eigenvalue.
build_argument(argument[n], ginfo[n], gm, °eneracy[n], forced_gindex, forced_ndeg);
for(i=0; i<degeneracy[n]; i++){
already_done = 0;
for(j=0; j<i; j++) if( argument[n][i] == argument[n][j] ) already_done = 1;
gnode = argument[n][i]%size;
if( !already_done && myrank == gnode ){
find_ground(n, save_directory, count, ginfo[n][ argument[n][i] ].ground, basis, ginfo[n], argument[n][i], egv[n], &j, Tolgreen, 1); //machin epsilon ~ 1.11e-16
}
}
for(i=0; i<degeneracy[n]; i++){
gnode = argument[n][i]%size;
MPI_Bcast(&ginfo[n][argument[n][i]].energy, Dmax, MPI_DOUBLE, gnode, MPI_COMM_WORLD);
MPI_Bcast(&ginfo[n][argument[n][i]].ndeg, 1, MPI_INT, gnode, MPI_COMM_WORLD);
}
gm = ginfo[n][argument[n][0]].energy[0];
if(myrank == 0) printf("after arpack:\n");
build_argument(argument[n], ginfo[n], gm, °eneracy[n], forced_gindex, forced_ndeg);
omp_set_num_threads( OMPNUMTHREADS );
compute_self(basis, argument[n], ginfo[n], egv[n], degeneracy[n], count, save_directory, Self[n], table[n], n);
}
omp_set_num_threads( OMPNUMTHREADS );
compute_gnew(hopmatrix, Self, count, save_directory, &quadrature);
sprintf(saveEV, "u%.2lf_%dth.mak", Uinter, count);
if( myrank == 0 ){
if( count == 1 ) for(n=0; n<Ni; n++) for(i=0; i<Nmax; i++) for(j=0; j<tNC; j++) for(k=0; k<tNC; k++) Greenold[n][i][j][k] = Greennew[n][i][j][k];
for(n=0; n<Ni; n++) for(i=0; i<Nmax; i++) for(j=0; j<tNC; j++) for(k=0; k<tNC; k++){
Greennew[n][i][j][k] = gsl_complex_add( gsl_complex_mul_real( Greenold[n][i][j][k], 1.-ratio ), gsl_complex_mul_real( Greennew[n][i][j][k], ratio ) );
Greenold[n][i][j][k] = Greennew[n][i][j][k];
}
sprintf(para, "%s/%s", save_directory, saveEV);
fsave = fopen(para, "w");
save_parameters(ginfo, argument, egv, count, degeneracy, tol, fsave);
fclose(fsave);
printf("U : %.2lf, %dth, dw = %lf, omegamax = %lf\n", Uinter, count, delta_w, (2*Nmax)*delta_w);
for(n=0; n<Ni; n++){
convert_egv_to_p(egv[n], p);
difference[n] = func(p, n);
printf("chisquare of %dth site: = %lg, iter = %d\n", n, difference[n], iter[n]);
sprintf(paratemp, "egv[%d]", n);
print_egv(paratemp, egv[n]);
}
//fprint_egv(fmain, "main", egv);
}
titer = 1;
if( USEHYBBLOCK ){
infoHybblock iHyb( "inputs/HYBBLOCK" ); if(myrank<1) iHyb.show();
int nblock = iHyb.nblock;
int nSpinFit = -Nonzero_SOC+2;
for(n=0; n<Ni; n++){
for(sp=0; sp<nSpinFit; sp++) {
for(int iblock=0; iblock<nblock; iblock++){
omp_set_num_threads( OMPNUMTHREADS );
minimize_block(count, egv[n], &difference[n], &iter[n], Converge, n, sp, iblock);
titer *= iter[n];
}
}
}
}
else if( Nonzero_SOC ){
for(n=0; n<Ni; n++){
omp_set_num_threads( OMPNUMTHREADS );
minimize(count, egv[n], &difference[n], &iter[n], Converge, n);
titer *= iter[n];
}
}
else{
for(n=0; n<Ni; n++){
omp_set_num_threads( OMPNUMTHREADS );
for(sp=0; sp<2; sp++) minimize_zeroSOC(count, egv[n], &difference[n], &iter[n], Converge, n, sp);
titer *= iter[n];
}
}
if( myrank == 0 ){
fprintf(fmain, "\n---- < U : %.2lf, %dth >---- titer = %d, dw = %lf, omegamax = %lf\n", Uinter, count, titer, delta_w, (2*Nmax)*delta_w);
sprintf(para, "%s/next.mak", save_directory);
fprintf(fp, "%d\t", count);
for(n=0; n<Ni; n++){
i=0;
for(k=0; k<tnb; k++) if( egv[n].egbath[k] > 0 ) i++;
k = argument[n][0];
fprintf(fp, "%.10lg\t%5d\t%d\t%5d\t%.10lf\t%d\t%d\t%.10lf\t%.10lf\t", difference[n], iter[n], degeneracy[n], laniter[n][k], ginfo[n][k].energy[0], ginfo[n][k].ptl, i, doccu[n], filling[n]);
}
fprintf(fp, "\n");
fflush(fp);
fsave = fopen(para, "w");
save_parameters(ginfo, argument, egv, count+1, degeneracy, tol, fsave);
fclose(fsave);
fflush(fmain);
fflush(fp);
}
MPI_Bcast(iter, Ni, MPI_INT, 0, MPI_COMM_WORLD);
for(n=0; n<Ni; n++)
convert_egv_to_p(egv[ind(n)], &p[n*Np]);
MPI_Bcast(p, Ni*Np, MPI_DOUBLE, 0, MPI_COMM_WORLD);
for(n=0; n<Ni; n++)
convert_p_to_egv(egv[n], &p[n*Np]);
if( titer == 1 || count == Repeat){
free(hopmatrix);
if( myrank == 0 ){
sprintf(para, "%s/mkresult.bat", save_directory);
fresult = fopen(para, "a");
fprintf(fresult, "./$1 \t%s/%s \t%.3lf\t \t%.3lf \t %.6lf \t%.3lf \t%.3lf \t%.3lf \t%.3lf \t%s \t%d\n", tails, saveEV, Hz, JTD, SOC, J, U_init, U_final, DELTA, tails, beta_real);
fclose( fresult );
fclose(fmain);
fclose(fp);
if( Post_process ){
printf("static: Started\n"); fflush(stdout);
sprintf(para, "./static %s/%s \t%.3lf\t %.3lf %.6lf %.3lf %.3lf %.3lf %.3lf %s %d", tails, saveEV, Hz, JTD, SOC, J, U_init, U_final, DELTA, tails, beta_real);
system(para);
printf("static: Done\n"); fflush(stdout);
printf("vert_new: Started\n"); fflush(stdout);
sprintf(para, "./vert_new %s/%s \t%.3lf\t %.3lf %.6lf %.3lf %.3lf %.3lf %.3lf %s %d", tails, saveEV, Hz, JTD, SOC, J, U_init, U_final, DELTA, tails, beta_real);
system(para);
printf("vert_new: Done\n"); fflush(stdout);
//printf("local: Started\n"); fflush(stdout);
//sprintf(para, "./local %s/%s \t%.3lf\t %.3lf %.6lf %.3lf %.3lf %.3lf %.3lf %s %d", tails, saveEV, Hz, JTD, SOC, J, U_init, U_final, DELTA, tails, beta_real);
//system(para);
//printf("local: Done\n"); fflush(stdout);
//sprintf(para, "./opt %s/%s \t%.3lf\t %.3lf %.6lf %.3lf %.3lf %.3lf %.3lf %s 64 256", tails, saveEV, Hz, JTD, SOC, J, U_init, U_final, DELTA, tails);
//system(para);
}
}
break;
}
else{
if( myrank == 0 ){
sprintf(para, "%s/temp.bat", save_directory);
fresult = fopen(para, "w");
fprintf(fresult, "./$1 \t%s/%s \t%.3lf \t%.3lf %.6lf \t%.3lf \t%.3lf \t%.3lf \t%.3lf \t%s \t%d\n", tails, saveEV, Hz, JTD, SOC, J, U_init, U_final, DELTA, tails, beta_real);
fclose( fresult );
}
}
MPI_Barrier( MPI_COMM_WORLD );
}while( count < Repeat );
}
for(i=0; i<Powns2; i++) free(basis[i]); free(basis);
freegscmatrixd(Ecluster, NU);
for(n=0; n<Ni; n++){
for(i=0; i<Blocks; i++)
freegscmatrixd(ginfo[n][i].ground, Nvec);
free( ginfo[n] );
free_table(table[n]);
free( egv[n].egbath );
freegscmatrixd( egv[n].hybrid, tNC );
}
free(p);
free(ginfo);
freematrixi(laniter, Ni);
freegsctetratensord( Greennew, Ni, Nmax, tNC);
freegsctetratensord( Greenold, Ni, Nmax, tNC);
freegsctetratensord( Self, Ni, Nmax, tNC);
freegsctritensord(Tbath, Nmax, tNC);
free(fegv.egbath);
freegscmatrixd(fegv.hybrid, tNC);
rmdir(para);
free( Wwn );
MPI_Finalize();
return 0;
}
/*
void H_vector_map(int *istart, double *Hdia, gsl_complex *Hamil, int *column, double *vectorin, double *vectorout, int block){
int i, j;
#pragma omp parallel for default(none) \
private(i) shared(block, vectorout, Hdia, vectorin)
for(i=0; i<block; i++){
vectorout[i] = Hdia[i] * vectorin[i];
}
#pragma omp parallel for default(none) \
private(i,j) shared(istart, column, Hamil, vectorin, vectorout, block)
for(j=0; j<block; j++){
for(i=istart[j]; i<istart[j+1]; i++){
vectorout[j] += Hamil[i] * vectorin[column[i]];
}
}
}//end of H_vector_map
*/
void build_ginfo(int id_imp, char *save_directory, int count, typebasis **basis, PNSpara egv, sectorinfo *ginfo, int *laniter, int target_sector, int first){
int gindex=0, refer=0, block=0, bn, rank, tol=Tolgreen, ED_iter;
double gm;
if( first || !target_sector ){
for(bn=myrank; bn<Blocks; bn+=size){
gindex = bn;
gm = find_ground(id_imp, save_directory, count, ginfo[gindex].ground, basis, ginfo, gindex, egv, &ED_iter, tol, 0);
laniter[gindex] = ED_iter;
block = ginfo[gindex].block;
refer = ginfo[gindex].refer;
printf("rank%2d: %5dth\t%15d\t%10d\t%lf\t%d\n", myrank, gindex, refer, block, gm, laniter[gindex]);
fflush(stdout);
}
}
else{
gindex = target_sector;
gm = find_ground(id_imp, save_directory, count, ginfo[gindex].ground, basis, ginfo, gindex, egv, &ED_iter, tol, 0);
laniter[gindex] = ED_iter;
block = ginfo[gindex].block;
refer = ginfo[gindex].refer;
printf("rank%2d: %5dth\t%15d\t%10d\t%lf\t%d\n", myrank, gindex, refer, block, gm, laniter[gindex]);
fflush(stdout);
}
for(bn=0; bn<Blocks; bn++){
rank = bn%size;
MPI_Bcast(&ginfo[bn].energy, Dmax, MPI_DOUBLE, rank, MPI_COMM_WORLD);
MPI_Bcast(&ginfo[bn].ndeg, 1, MPI_INT, rank, MPI_COMM_WORLD);
MPI_Bcast(&laniter[bn], 1, MPI_INT, rank, MPI_COMM_WORLD);
//printf("Bcast from rank %d completed!\n", rank);
}
}//end of build_ginfo
double find_gm(sectorinfo ginfo[], int argument[], int forced_gindex, int forced_ndeg){
int i=0;
double gm = ginfo[i].energy[0];
for(i=1; i<Blocks; i++) if( ginfo[i].energy[0] < gm ){
gm = ginfo[i].energy[0];
argument[0] = i;
}
if( forced_gindex ){
i = forced_gindex;
gm = ginfo[i].energy[0];
argument[0] = i;
}
return gm;
}
void build_argument(int argument[], sectorinfo ginfo[], double gm, int *degeneracy, int forced_gindex, int forced_ndeg){
double Tolerance, minvalue;
int i, j, itemp, num_visit[Blocks], arg_firsts[Blocks], num_blocks;
if( beta_real ) Tolerance = -log(0.001)/beta_real;
else Tolerance = pow(10, -tol_small);
*degeneracy = 0;
num_blocks = 0;
for(i=0; i<Blocks; i++){
//if( fabs(Hz) < 1e-6 && fabs(SOC) > 1e-6 && fabs(SOC) < 0.01 &&fabs(JTD) < 1e-6 && ginfo[i].ndeg > 2 ) ginfo[i].ndeg = 2;
num_visit[i] = 0;
if( fabs( gm-ginfo[i].energy[0] ) < Tolerance ){ //find the valid sectors
arg_firsts[num_blocks] = i;
num_blocks++;
}
}
for(i=0; i<num_blocks; i++){ //sorting
minvalue = ginfo[arg_firsts[i]].energy[0];
for(j=i; j<num_blocks; j++){
if( ginfo[arg_firsts[j]].energy[0] < minvalue ){
minvalue = ginfo[arg_firsts[j]].energy[0];
itemp = arg_firsts[i];
arg_firsts[i] = arg_firsts[j];
arg_firsts[j] = itemp;
}
}
}
int nstates = 0;
for(i=0; i<num_blocks; i++){
for(j=0; j<Dmax; j++){
if( fabs(ginfo[arg_firsts[i]].energy[j] - gm) < Tolerance ){
nstates++;
}
}
}
if( nstates >= Vmax ){
printf("build_argument: Too many states in %d blocks, nstates %d > %d", num_blocks, nstates, Vmax); fflush(stdout);
exit(1);
}
for(i=0; i<num_blocks; i++){
for(j=0; j<Dmax; j++){
if( fabs(ginfo[arg_firsts[i]].energy[j] - gm) < Tolerance ){
argument[*degeneracy] = arg_firsts[i];
*degeneracy = *degeneracy + 1;
}
}
}
if( forced_gindex ){
*degeneracy = forced_ndeg;
for(i=0; i<forced_ndeg; i++) argument[i] = forced_gindex;
ginfo[forced_gindex].ndeg = forced_ndeg;
}
if( myrank == 0 ){
printf("Tolerance in build_argument: %lf\n", Tolerance);
for(i=0; i<*degeneracy; i++){
printf("argument[%d] = %d\t%.14lf\n", i, argument[i], ginfo[argument[i]].energy[num_visit[argument[i]]]);
num_visit[argument[i]] += 1;
}
if( *degeneracy < 1 ){
puts("build_argument: at least a state is required"); fflush(stdout);
exit(1);
}
}
}//end of build_argument
double find_ground(int id_imp, char *save_directory, int count, gsl_complex **ground, typebasis **basis, sectorinfo ginfo[], int gindex, PNSpara egv, int *lancount, int tol, int CALL_ARPACK){
omp_set_num_threads( OMPNUMTHREADS );
int i, block, *istart;
int mapnumber, *column;
double *Hdia;
gsl_complex *Hamil;
double Eg=0, Egt=0, overlap, Tolerance = pow(10, -tol);
block = ginfo[gindex].block;
if( block == 1 ){
compute_Hdia(id_imp, &Eg, ginfo, gindex, basis, egv);
*lancount = 0;
ground[0][0] = gsl_complex_rect(1,0);
return Eg;
}
istart = mkvectori(block+1);
mapnumber = ginfo[gindex].mapnumber;
Hdia = mkvectord(block);
Hamil = mkgscvectord(mapnumber);
column = mkvectori(mapnumber);
read_map(id_imp, basis, istart, Hamil, column, ginfo, gindex, egv);
if( Debug )
print_map(save_directory, count, id_imp, basis, istart, ginfo, gindex, egv);
compute_Hdia(id_imp, Hdia, ginfo, gindex, basis, egv);
int k, ndeg, iter_jd = 0;
double res[Nvec]={10}, split=100, inn_r, inn_i, values[SDmax]={0};
gsl_complex **gtemp, inner;
gtemp = mkgscmatrixd( Nvec, block );
FILE *ftemp;
char paratemp[1024];
if( Save_davidson ){
sprintf(paratemp, "%s/iter/n%d_da_gindex%d.txt", save_directory, id_imp, gindex);
ftemp = fopen(paratemp, "a");
}
if( CALL_ARPACK ){
int nconv;
int *sort_perm = mkvectori(SDmax+1);
double *value_temp = mkvectord(SDmax+1);
Eg = arpack_areig_Hc(istart, Hdia, Hamil, column, block, ground, &overlap, lancount, value_temp, res, Tolerance, &nconv);
indexxd(nconv, value_temp-1, sort_perm-1);
for(i=0; i<nconv; i++){
values[i] = value_temp[sort_perm[i]];
for(k=0; k<block; k++)
gtemp[i][k] = ground[sort_perm[i]][k];
}
if( Save_davidson ){
fprintf(ftemp, "%d\t%d\t", count, Lanmax);
for(k=0; k<nconv; k++)
fprintf(ftemp, "%.18lf\t%.18lf\t\t", values[k], res[k]);
fprintf(ftemp, "\n\n");
fclose(ftemp);
}
free(sort_perm);
free(value_temp);
}
else{
for(k=0; k<Nvec; k++){
for(i=0; i<block; i++){
gtemp[k][i] = gsl_complex_rect( ran2(&ranseed)-0.5, ran2(&ranseed)-0.5 );
}
normalize_gsc(gtemp[k], block);
}
*lancount = 0;
Egt = Davidson(istart, Hdia, Hamil, column, block, gtemp, ground, &overlap, lancount, values, res, Tolerance);
for(k=0; k<Nvec; k++) for (i=0; i<block; i++) gtemp[k][i] = ground[k][i];
if( Save_davidson ) fprintf(ftemp, "%d\t%d\t%.18lf\t%.18lf\t\t%.18lf\n", count, *lancount, Egt, overlap, res[0]);
if(block >= 100 ){
do{
Eg = Egt;
Egt = MLanczos_Nvector(istart, Hdia, Hamil, column, block, gtemp[0], ground[0], &overlap, lancount, values, res);
for (i=0; i<block; i++) gtemp[0][i] = ground[0][i];
//for(k=0; k<Nvec; k++) for (i=0; i<block; i++) gtemp[k][i] = ground[k][i];
if( Save_davidson ) fprintf(ftemp, "%d\t%d\t%.18lf\t%.18lf\t\t%.18lf\t%.18lf\t%.18lf\t%d\t%d\t%d\t%lf\n", count, *lancount, Egt, overlap, fabs((Egt-Eg)/Egt), fabs((fabs(overlap)-1)), res[0], (fabs((Eg-Egt)/Egt) > Tolerance), (fabs((fabs(overlap)-1)) > Tolerance), res[0] > Tolerance, values[1]);
//printf("Eg %.18lf, Egt %.18lf: cri %.18lf, %.18lf\n", Eg, Egt, fabs((Eg-Egt)/Eg), (fabs(overlap)-1));
}while( ( (fabs((Eg-Egt)/Egt) > sqrt(Tolerance)) | (fabs((fabs(overlap)-1)) > sqrt(Tolerance))) && *lancount < N_pre && res[0] > sqrt(Tolerance) );
do{
Eg = Egt;
Egt = Davidson(istart, Hdia, Hamil, column, block, gtemp, ground, &overlap, lancount, values, res, Tolerance);
for(k=0; k<Nvec; k++) for (i=0; i<block; i++) gtemp[k][i] = ground[k][i];
if( Save_davidson ) fprintf(ftemp, "%d\t%d\t%.18lf\t%.18lf\t\t%.18lf\t%.18lf\t%.18lf\t%d\t%d\t%d\t%lf\n", count, *lancount, Egt, overlap, fabs((Egt-Eg)/Egt), fabs((fabs(overlap)-1)), res[0], (fabs((Eg-Egt)/Egt) > Tolerance), (fabs((fabs(overlap)-1)) > Tolerance), res[0] > Tolerance, values[1]);
//printf("Eg %.18lf, Egt %.18lf: cri %.18lf, %.18lf\n", Eg, Egt, fabs((Eg-Egt)/Eg), (fabs(overlap)-1));
}while( ( (fabs((Eg-Egt)/Egt) > Tolerance) | (fabs((fabs(overlap)-1)) > Tolerance)) && *lancount < Lanmax && res[0] > Tolerance );
}
if( Save_davidson ){
fclose(ftemp);
sprintf(paratemp, "%s/iter/n%d_last_ptl%d_gindex%d.txt", save_directory, id_imp, ginfo[gindex].ptl, gindex);
ftemp = fopen(paratemp, "a");
fprintf(ftemp, "%d\t%d\t%.18lf\t%.18lf\t%.18lf\t%.18lf\t", count, *lancount, Egt, overlap, Egt-Eg, res[0]);
for(k=1; k<Nvec; k++) fprintf(ftemp, "%.18lf\t%.18lf\t\t", values[k], res[k]);
fprintf(ftemp, "\n");
fclose(ftemp);
}
}
ndeg = 1;
printf("%d:\t%.18lf, ", gindex, values[0]);
for(k=1; k<Nvec; k++){
split = values[k] - values[0];
inn_r = 0; inn_i = 0;
#pragma omp parallel for default(none) private(i) shared(k, block, gtemp) reduction(+:inn_r, inn_i)
for(i=0; i<block; i++){
inn_r += gsl_complex_in_r( gtemp[k][i], gtemp[0][i] );
inn_i += gsl_complex_in_i( gtemp[k][i], gtemp[0][i] );
}
inner = gsl_complex_rect( inn_r, inn_i );
//if( fabs((values[k]-values[0])/values[0]) < 1e-4 && gsl_complex_abs2(inner) < 1e-6 ) ndeg++;
if( fabs((values[k]-values[0])/values[0]) < pow(10, -tol_small) && gsl_complex_abs2(inner) < 1e-6 ) ndeg++;
else if( fabs((values[k]-values[0])/values[0]) < 1e-6 && (gsl_complex_abs2(inner) > 1e-6 && gsl_complex_abs2(inner) < 0.1) ){
Gram_Schmidt_gsl(gtemp, k+1, block, 1);
ndeg++;
}
printf("%.18lf (%.18lf) inner %.10lf, ", values[k], split, gsl_complex_abs2(inner));
}
if( CALL_ARPACK) printf("AR");
printf("Final ndeg= %d (after jd %d)\n", ndeg, iter_jd); fflush(stdout);
if( fabs(values[0])<1e-5 )
printf("Warning :: ARPACK gives something wrong.\n");
else {
ginfo[gindex].ndeg = ndeg;
for(k=0; k<Nvec; k++) ginfo[gindex].energy[k] = values[k];
for(k=0; k<Nvec; k++) for(i=0; i<block; i++)
ground[k][i] = gtemp[k][i];
sprintf(paratemp, "%s/iter/energyall.txt", save_directory );
ftemp = fopen(paratemp, "a");
char method;
if( CALL_ARPACK ) method='A';
else method='D';
fprintf(ftemp,"%3d %3d %3c\t", count, gindex, method );
for(k=0; k<SDmax; k++) fprintf(ftemp, "%19.16lf\t", values[k]);
fprintf(ftemp,"\n");
fclose(ftemp);
}
/*
for(k=0; k<SDmax; k++){
for(j=0; j<SDmax; j++){
inn_r = 0; inn_i = 0;
#pragma omp parallel for default(none) private(i) shared(j, k, block, gtemp) reduction(+:inn_r, inn_i)
for(i=0; i<block; i++){
inn_r += gsl_complex_in_r( gtemp[k][i], gtemp[j][i] );
inn_i += gsl_complex_in_i( gtemp[k][i], gtemp[j][i] );
}
printf("(%d,%d) (%.18lf, %.18lf)\t", k, j, inn_r, inn_i);
}
printf("\n");
}
*/
freegscmatrixd(gtemp, Nvec);
free(istart); free(Hdia); free(Hamil); free(column);
return Egt;
}//end of find_ground
int continued_fraction(gsl_complex ***Green, int mu, int nu, int direction, double *ai, double *bi, double gm, double p0inner, int dimension){
int i, k;
gsl_complex tempg;
for(i=0; i<Nmax; i++) {
tempg = zero;
for(k=dimension-1; k>0; k--){
tempg = gsl_complex_div(
gsl_complex_rect(bi[k], 0),
gsl_complex_sub(
gsl_complex_rect(-1*ai[k] * direction + gm * direction, wn ),
tempg
)
);
}
tempg = gsl_complex_sub(
gsl_complex_rect(-1*ai[0] * direction + gm * direction, wn ),
tempg
);
Green[mu][nu][i]
= gsl_complex_add(
Green[mu][nu][i],
gsl_complex_mul_real(
gsl_complex_inverse(tempg),
p0inner
)
);
}
return 0;
}//end of continued_fraction
int build_green(typebasis **basis, sectorinfo ginfo[], int gindex, gsl_complex *ground, PNSpara egv, Glist *table, int degen, int n){
int p0index, grblock, mapnumber, *column, dimension, *istart, k, direction=table->direction, toindex1, toindex2;
double *ai, *bi, *Hdia, p0inner, *aibi = (table->aibi) + degen*2*Upper;
gsl_complex *Hamil, *p0_complex;
p0index = tosector(basis, ginfo, gindex, table->sp[0], direction);
if( table->sp[0] > -1 && table->sp[1] > -1 ){
toindex1 = tosector(basis, ginfo, gindex, table->sp[0], direction);
toindex2 = tosector(basis, ginfo, gindex, table->sp[1], direction);
if( toindex1 != toindex2 ) p0index = Blocks;
}
if( p0index >= Blocks || p0index < 0 ){
grblock = 0;
for(k=0; k<2*Upper; k++) aibi[k] = 0;
table->dimension = 0;
return 0;
}
else{
grblock = ginfo[p0index].block;
}
istart = mkvectori(grblock+1);
mapnumber = ginfo[p0index].mapnumber;
Hdia = mkvectord(grblock);
Hamil = mkgscvectord(mapnumber);
column = mkvectori(mapnumber);
read_map(n, basis, istart, Hamil, column, ginfo, p0index, egv);
compute_Hdia(n, Hdia, ginfo, p0index, basis, egv);
ai = mkvectord(grblock+1); bi = mkvectord(grblock+1);
p0_complex = mkgscvectord( grblock );
dimension = ( grblock < Upper ? grblock : Upper );
build_p0_gen(basis, ginfo, gindex, ground, p0_complex, &p0inner, table);
lanczos_vector_complex(istart, Hdia, Hamil, column, &dimension, p0_complex, ai, bi, grblock, dimension, 0);
for(k=0; k<dimension; k++){
aibi[k] = ai[k];
aibi[k+Upper] = bi[k];
}
aibi[Upper] = p0inner;
table->dimension = dimension;
//if( table->type == 'g' && table->mu[0] == table->mu[1] && direction==-1 ) filling[n] += p0inner;
free(istart); free(Hdia); free(Hamil); free(column);
free(ai); free(bi);
free(p0_complex);
return 0;
}//end of build_green
int init_table(Glist *table){
int i, direc, spin, mu, nu, k;
i=0;
for(direc=-1; direc<2; direc+=2){
for(spin=0; spin<Spmax; spin++){
for(mu=0; mu<nctot; mu++) for(nu=mu+1; nu<nctot; nu++){
table[i].direction = direc;
table[i].mu[0] = mu;
table[i].mu[1] = nu;
table[i].sp[0] = spin;
table[i].sp[1] = spin;
table[i].type = 'i';
i++;