static bool ensuredir(char *f)
{
char *p;
int tryno=0;
bool ret=TRUE;
if(access(f, F_OK)==0)
return TRUE;
if(mkdir(f, 0700)==0)
return TRUE;
p=strrchr(f, '/');
if(p==NULL){
extl_warn_err_obj(f);
return FALSE;
}
*p='\0';
if(!ensuredir(f))
return FALSE;
*p='/';
if(mkdir(f, 0700)==0)
return TRUE;
extl_warn_err_obj(f);
return FALSE;
}
void zoneput(Zone *zn, int znum)
{
ignframetime();
if (!ensuredir(zonedir))
die("Failed to make zone directory: %s", miderrstr());
char *zfile = zonefile(znum);
FILE *f = fopen(zfile, "w");
if (!f)
die("Failed to open zone file for writing [%s]: %s", zfile, miderrstr());
zonewrite(f, zn);
fclose(f);
}
/*EXTL_DOC
* Get a file name to save (session) data in. The string \var{basename}
* should contain no path or extension components.
*/
EXTL_EXPORT
char *extl_get_savefile(const char *basename)
{
char *res=NULL;
if(sessiondir==NULL)
return NULL;
if(!ensuredir(sessiondir)){
extl_warn(TR("Unable to create session directory \"%s\"."),
sessiondir);
return NULL;
}
libtu_asprintf(&res, "%s/%s." EXTL_EXTENSION, sessiondir, basename);
return res;
}
int main(int argc, char *argv[])
{
createinfo(argc, argv);
#ifdef MPI
MPI_Init(&argc, &argv);
MPI_Comm_rank(MPI_COMM_WORLD, &mpirank);
MPI_Comm_size(MPI_COMM_WORLD, &mpisize);
// fprintf(stderr, "... [%2d] %s\n", mpirank, hostname());
if (mpirank != 0) {
MinimizerSlave();
MPI_Finalize();
exit(0);
} else {
#endif
int c;
int cm=1;
int overwrite=0;
int maxsteps=250;
int log=0;
double shakemag=0.0;
int constcm=0, constT2=0, constS2=0, constL2=0, constLS=0, constJ2=0;
int constj2=0;
int constnosci=0;
int constmradius=0, constmquadrupole=0, constmoctupole=0;
int consteradius=0, constedipole=0, constequadrupole=0, consteoctupole=0;
int constnradius=0, constnquadrupole=0, constnoctupole=0;
int constdquadrupole=0;
int constbeta=0, constgamma=0;
double constT2val=0.0, constS2val=0.0;
double constL2val=0.0, constLSval=0.0, constJ2val=0.0;
double constj2val=0.0;
double constnoscival=0.0;
double constmrval=0.0, constmqval=0.0, constmoval=0.0;
double consterval=0.0, constedval=0.0, consteqval=0.0, consteoval=0.0;
double constnrval=0.0, constnqval=0.0, constnoval=0.0;
double constbval=0.0, constgval=0.0;
double constdqval = 0.0;
Constraint Const[MAXCONSTRAINT];
int nconst = 0;
if (argc < 3) {
fprintf(stderr, "\nusage: %s interaction slaterdetfile\n"
"\n -o overwrite in all cases"
"\n -l EVERY log EVERY step"
"\n -m MAXSTEPS maximum number of steps (default %d)"
"\n -s MAGNITUDE shake parameters before minimization"
"\n -C constrain center of mass"
"\n -T T2 constrain T2"
"\n -S S2 constrain S2"
"\n -L LS constrain LS"
"\n -J J2 constrain J2"
"\n -j j2 constrain single-particle angular momentum"
"\n -N NOSCI constrain number of oscillator quanta"
"\n -R RADIUS constrain radius"
"\n -D DIPOLE constrain dipole moments"
"\n -Q QUADRUPOLE constrain quadrupole moments"
"\n -O OCTUPOLE constrain octupole moments"
"\n -B BETA constrain quadrupole deformation"
"\n -G GAMMA constrain quadrupole deformation\n"
// "\n -M constrain main axes of quadrupole tensor"
// "\n -I Jz cranking constrain"
, argv[0], maxsteps);
cleanup(-1);
}
while((c = getopt(argc, argv, "ol:m:s:CT:L:S:J:j:N:R:D:Q:O:B:G:")) != -1)
switch (c) {
case 'o':
overwrite = 1;
break;
case 'l':
log = atoi(optarg);
break;
case 'm':
maxsteps = atoi(optarg);
break;
case 's':
shakemag = atof(optarg);
break;
case 'C':
constcm = 1;
break;
case 'T':
constT2 = 1;
constT2val = atof(optarg);
break;
case 'L':
constLS = 1;
constLSval = atof(optarg);
break;
case 'S':
constS2 = 1;
constS2val = atof(optarg);
break;
case 'J':
constJ2 = 1;
constJ2val = atof(optarg);
break;
case 'j':
constj2 = 1;
constj2val = atof(optarg);
break;
case 'N':
constnosci = 1;
constnoscival = atof(optarg);
break;
case 'R':
if (optarg[0] == 'E') {
consteradius = 1;
consterval = atof(optarg+2);
} else if (optarg[0] == 'N') {
constnradius = 1;
constnrval = atof(optarg+2);
} else {
constmradius = 1;
constmrval = atof(optarg);
}
break;
case 'D':
constedipole = 1;
constedval = atof(optarg);
break;
case 'Q':
if (optarg[0] == 'E') {
constequadrupole = 1;
consteqval = atof(optarg+2);
} else if (optarg[0] == 'N') {
constnquadrupole = 1;
constnqval = atof(optarg+2);
} else if (optarg[0] == 'D') {
constdquadrupole = 1;
constdqval = atof(optarg+2);
} else {
constmquadrupole = 1;
constmqval = atof(optarg);
}
break;
case 'O':
if (optarg[0] == 'E') {
consteoctupole = 1;
consteoval = atof(optarg+2);
} else if (optarg[0] == 'N') {
constnoctupole = 1;
constnoval = atof(optarg+2);
} else {
constmoctupole = 1;
constmoval = atof(optarg);
}
break;
case 'B':
constbeta = 1;
constbval = atof(optarg);
break;
case 'G':
constgamma = 1;
constgval = atof(optarg);
break;
}
if (constcm) {
Const[nconst] = ConstraintCM;
nconst++;
// Const[nconst ] = ConstraintX;
// Const[nconst+1] = ConstraintY;
// Const[nconst+2] = ConstraintZ;
// Const[nconst+3] = ConstraintPX;
// Const[nconst+4] = ConstraintPY;
// Const[nconst+5] = ConstraintPZ;
// nconst += 6;
}
if (constT2) {
Const[nconst] = ConstraintT2;
Const[nconst].val = constT2val;
nconst++;
}
if (constS2) {
Const[nconst] = ConstraintS2;
Const[nconst].val = constS2val;
nconst++;
}
/* if (constL2) { */
/* Const[nconst] = ConstraintL2; */
/* Const[nconst].val = constL2val; */
/* nconst++; */
/* } */
if (constLS) {
Const[nconst] = ConstraintLS;
Const[nconst].val = constLSval;
nconst++;
}
if (constJ2) {
Const[nconst] = ConstraintJ2;
Const[nconst].val = constJ2val;
nconst++;
}
if (constj2) {
Const[nconst] = ConstraintJ2;
Const[nconst].val = constj2val;
nconst++;
}
if (constnosci) {
Const[nconst] = ConstraintNOsci;
Const[nconst].val = SQR(constnoscival);
nconst++;
}
if (constmradius) {
Const[nconst] = ConstraintR2;
Const[nconst].val = SQR(constmrval);
nconst++;
}
if (consteradius) {
Const[nconst] = ConstraintER2;
Const[nconst].val = SQR(consterval);
nconst++;
}
if (constnradius) {
Const[nconst] = ConstraintNR2;
Const[nconst].val = SQR(constnrval);
nconst++;
}
if (constedipole) {
Const[nconst] = ConstraintED2;
Const[nconst].val = constedval;
nconst++;
}
if (constmquadrupole) {
Const[nconst] = ConstraintQ2;
Const[nconst].val = constmqval;
nconst++;
}
if (constequadrupole) {
Const[nconst] = ConstraintEQ2;
Const[nconst].val = consteqval;
nconst++;
}
if (constnquadrupole) {
Const[nconst] = ConstraintNQ2;
Const[nconst].val = constnqval;
nconst++;
}
if (constdquadrupole) {
Const[nconst] = ConstraintDetQ;
Const[nconst].val = constdqval;
nconst++;
// ConstraintQuadrupole q;
// fprintf(stderr, "The quadrupole tensor is: %f\n", q[i]);
}
if (constmoctupole) {
Const[nconst] = ConstraintO2;
Const[nconst].val = constmoval;
nconst++;
}
if (consteoctupole) {
Const[nconst] = ConstraintEO2;
Const[nconst].val = consteoval;
nconst++;
}
if (constnoctupole) {
Const[nconst] = ConstraintNO2;
Const[nconst].val = constnoval;
nconst++;
}
if (constbeta) {
Const[nconst] = ConstraintQ2;
Const[nconst].val = sqrt(24*M_PI/5)*constbval;
nconst++;
}
if (constgamma) {
if (!constbeta) {
fprintf(stderr, "gamma constraint only in combination with beta constraint\n");
exit(-1);
}
Const[nconst] = ConstraintDetQ;
Const[nconst].val = sqrt(4*M_PI/5)*constbval*cbrt(2*cos(3*constgval*M_PI/180));
nconst++;
}
char* interactionfile = argv[optind];
char* parafile = argv[optind+1];
Interaction Int;
if (readInteractionfromFile(&Int, interactionfile))
cleanup(-1);
Int.cm = cm;
Parameterization P;
Para qinitial;
if (readParafromFile(&P, &qinitial, parafile))
cleanup(-1);
SlaterDet Q;
SlaterDetAux X;
P.ParainitSlaterDet(&qinitial, &Q);
initSlaterDetAux(&Q, &X);
P.ParatoSlaterDet(&qinitial, &Q);
#ifdef MPI
int task=TASKSTART;
BroadcastTask(&task);
BroadcastInteraction(&Int);
BroadcastA(&Q.A);
#endif
calcSlaterDetAux(&Q, &X);
double einitial;
calcHamiltonian(&Int, &Q, &X, &einitial);
int i;
for (i=0; i<nconst; i++)
fprintf(stderr, "# constraining %4s to %8.3f\n",
Const[i].label, Const[i].output(Const[i].val));
fprintf(stderr, "\ninitial:\tE = %8.3f MeV\n\n", hbc*einitial);
Para q;
P.Paraclone(&qinitial, &q);
// shaking the parameters ?
if (shakemag)
shakePara(&q, shakemag);
// in FMD parameterization move SlaterDet to origin in phase space
if (!strcmp(P.name, "FMD")) {
P.ParatoSlaterDet(&q, &Q);
moveboostorientSlaterDet(&Q, &X);
SlaterDetinitFMD(&Q, &q);
}
// minimize !
MinimizeDONLP2(&Int, Const, nconst, &P, &q, maxsteps, log, parafile);
double e;
P.ParatoSlaterDet(&q, &Q);
calcSlaterDetAux(&Q, &X);
calcHamiltonian(&Int, &Q, &X, &e);
fprintf(stderr, "\nfinal: \tE = %8.3f MeV\n\n", hbc*e);
// output files
// backup of parafile
backup(parafile);
// save minimization result in MIN directory
{
P.ParatoSlaterDet(&q, &Q);
// orient SlaterDet
moveboostorientSlaterDet(&Q, &X);
// normalize SlaterDet
normalizeSlaterDet(&Q, &X);
// in FMD parameterization we copy the relocated SlaterDet
if (!strcmp(P.name, "FMD"))
SlaterDetinitFMD(&Q, &q);
// calculate the observables
Observables Obs;
calcObservables(&Int, &Q, &Obs);
ensuredir("MIN");
char outfile[1024];
sprintf(outfile, "MIN/%s-min.%d", parafile, (int) time(NULL));
fprintf(stderr, "... writing Parameters to file %s\n", outfile);
FILE* outfp;
if (!(outfp = fopen(outfile, "w"))) {
fprintf(stderr, "couldn't open %s for writing\n", outfile);
cleanup(-1);
}
fprintinfo(outfp);
fprintf(outfp, "\n# minimized %s for %s in %s parameterization\n"
"# using %s interaction\n",
cm ? "< Hintr >" : "< H >", q.name, P.name, Int.name);
fprintf(outfp, "# einitial: %8.3f MeV\n", hbc*einitial);
fprintf(outfp, "# efinal: %8.3f MeV\n", hbc*e);
fprintObservables(outfp, &Int, &Q, &Obs);
fprintf(outfp, "\n# Parameterization\n");
fprintf(outfp, "<Parameterization %s>\n", P.name);
P.Parawrite(outfp, &q);
fprintf(outfp, "\n# SlaterDet\n");
writeSlaterDet(outfp, &Q);
fclose(outfp);
}
// save minimization result in parafile
{
// no improvement ? then write initial parameters
if (!overwrite && einitial < e)
P.Paraclone(&qinitial, &q);
P.ParatoSlaterDet(&q, &Q);
// orient SlaterDet
moveboostorientSlaterDet(&Q, &X);
// normalize SlaterDet
normalizeSlaterDet(&Q, &X);
// in FMD parameterization we copy the relocated SlaterDet
if (!strcmp(P.name, "FMD"))
SlaterDetinitFMD(&Q, &q);
// calculate the observables
Observables Obs;
calcObservables(&Int, &Q, &Obs);
fprintf(stderr, "... writing Parameters to file %s\n", parafile);
FILE* outfp;
if (!(outfp = fopen(parafile, "w"))) {
fprintf(stderr, "couldn't open %s for writing\n", parafile);
cleanup(-1);
}
fprintinfo(outfp);
fprintf(outfp, "\n# minimized %s for %s in %s parameterization\n"
"# using %s interaction\n",
cm ? "< Hintr >" : "< H >", q.name, P.name, Int.name);
fprintf(outfp, "\n# einitial: %8.3f MeV\n", hbc*einitial);
fprintf(outfp, "# efinal: %8.3f MeV\n", hbc*e);
if (overwrite)
fprintf(outfp, "\n# overwrite flag: use new parameters\n\n");
if (!overwrite && einitial < e)
fprintf(outfp, "\n# no improvement by minimization: use initial parameters\n\n");
fprintObservables(outfp, &Int, &Q, &Obs);
fprintf(outfp, "\n# Parameterization\n");
fprintf(outfp, "<Parameterization %s>\n", P.name);
P.Parawrite(outfp, &q);
fprintf(outfp, "\n# SlaterDet\n");
writeSlaterDet(outfp, &Q);
fclose(outfp);
}
fprintf(stderr, "... %4.2f minutes computing time used\n", usertime()/60.0);
cleanup(0);
#ifdef MPI
}
#endif
}
int main(int argc, char *argv[])
{
createinfo(argc, argv);
#ifdef MPI
MPI_Init(&argc, &argv);
MPI_Comm_rank(MPI_COMM_WORLD, &mpirank);
MPI_Comm_size(MPI_COMM_WORLD, &mpisize);
// fprintf(stderr, "... [%2d] %s\n", mpirank, hostname());
if (mpirank != 0) {
MinimizerprojSlave();
MPI_Finalize();
} else {
#endif
int c;
int cm=0;
int ival=-1;
int j=0;
int par=0;
double threshkmix=0.1;
double minnormkmix=0.01;
double alpha=0.1;
int overwrite=0;
int log=0;
int maxsteps=250;
double shakemag=0.0;
int constcm=1, constT2=0, constS2=0, constL2=0, constLS=0, constJ2=0;
int constj2=0;
int constnosci=0, constpnosci=0, constnnosci=0;
int constbeta=0, constgamma=0;
int constmradius=0, constmquadrupole=0, constmoctupole=0;
int consteradius=0, constedipole=0, constequadrupole=0, consteoctupole=0;
int constnradius=0, constnquadrupole=0, constnoctupole=0;
int constparp=0, constparn=0, constparch=0, constd3h=0, constsxz=0, constsyz=0;
double constT2val=0.0, constS2val=0.0;
double constL2val=0.0, constLSval=0.0, constJ2val=0.0;
double constj2val=0.0;
double constnoscival=0.0, constpnoscival=0.0, constnnoscival=0.0;
double constmrval=0.0, constmqval=0.0, constmoval=0.0;
double constbval=0.0, constgval=0.0;
double consterval=0.0, constedval=0.0, consteqval=0.0, consteoval=0.0;
double constnrval=0.0, constnqval=0.0, constnoval=0.0;
Constraint Const[MAXCONSTRAINT];
int nconst = 0;
if (argc < 5) {
fprintf(stderr, "\nusage: %s PROJPARA interaction slaterdetfile\n"
"\n -i I optimize Ith eigenvalue"
"\n -j J project onto angular momentum"
"\n -p[+1|-1] project onto parity"
"\n -t THRESH K-mixing threshold"
"\n -n NORM minimal norm for K-mixing eigenstates"
"\n -a ALPHA minimize (eproj + ALPHA eintr)"
"\n -l EVERY log EVERY step"
"\n -o overwrite in all cases"
"\n -m MAXSTEPS maximum number of steps (default %d)"
"\n -s MAGNITUDE shake parameters before minimization"
"\n -T T2 constrain isospin"
"\n -L l2 constrain single-particle l2"
"\n -S ls constrain single-particle ls"
"\n -J J2 constrain angular momentum"
"\n -j j2 constrain single-particle angular momentum"
"\n -N NOSCI constrain number of oscillator quanta"
"\n -R RADIUS constrain radius"
"\n -D DIPOLE constrain dipole moments"
"\n -Q QUADRUPOLE constrain quadrupole moments"
"\n -O OCTUPOLE constrain octupole moments"
"\n -P[+1|-1] constrain parity of intrinsic state"
"\n -C constrain on symmetry under parity and charge"
"\n -V [xz|yz] constrain reflection symmetry of intrinsic state"
"\n -3 constrain intrinsic state to d3h symmetry\n"
// "\n -I Jz cranking constrain"
, argv[0], maxsteps);
cleanup(-1);
}
while((c = getopt(argc, argv, "i:j:p:a:n:t:Lol:m:s:T:L:S:J:N:R:D:Q:B:G:O:P:CV:3")) != -1)
switch (c) {
case 'i':
ival = atoi(optarg)-1;
break;
case 'j':
j = atoi(optarg);
break;
case 'p':
par = atoi(optarg);
break;
case 'n':
minnormkmix = atof(optarg);
break;
case 't':
threshkmix = atof(optarg);
break;
case 'a':
alpha = atof(optarg);
break;
case 'o':
overwrite = 1;
break;
case 'l':
log = atoi(optarg);
break;
case 'm':
maxsteps = atoi(optarg);
break;
case 's':
shakemag = atof(optarg);
break;
case 'T':
constT2 = 1;
constT2val = atof(optarg);
break;
case 'L':
constL2 = 1;
constL2val = atof(optarg);
break;
case 'S':
constS2 = 1;
constS2val = atof(optarg);
break;
case 'J':
constJ2 = 1;
constJ2val = atof(optarg);
break;
/*
case 'j':
constj2 = 1;
constj2val = atof(optarg);
break;
*/
case 'N':
if (optarg[0] == 'P') {
constpnosci = 1;
constpnoscival = atof(optarg+2);
} else if (optarg[0] == 'N') {
constnnosci = 1;
constnnoscival = atof(optarg+2);
} else {
constnosci = 1;
constnoscival = atof(optarg);
}
break;
case 'R':
if (optarg[0] == 'E' || optarg[0] == 'P') {
consteradius = 1;
consterval = atof(optarg+2);
} else if (optarg[0] == 'N') {
constnradius = 1;
constnrval = atof(optarg+2);
} else {
constmradius = 1;
constmrval = atof(optarg);
}
break;
case 'D':
constedipole = 1;
constedval = atof(optarg);
break;
case 'Q':
if (optarg[0] == 'E' || optarg[0] == 'P') {
constequadrupole = 1;
consteqval = atof(optarg+2);
} else if (optarg[0] == 'N') {
constnquadrupole = 1;
constnqval = atof(optarg+2);
} else {
constmquadrupole = 1;
constmqval = atof(optarg);
}
break;
case 'B':
constbeta = 1;
constbval = atof(optarg);
break;
case 'G':
constgamma = 1;
constgval = atof(optarg);
break;
case 'O':
if (optarg[0] == 'E' || optarg[0] == 'P') {
consteoctupole = 1;
consteoval = atof(optarg+2);
} else if (optarg[0] == 'N') {
constnoctupole = 1;
constnoval = atof(optarg+2);
} else {
constmoctupole = 1;
constmoval = atof(optarg);
}
break;
case 'P':
if (atoi(optarg) == +1)
constparp = 1;
else
constparn = 1;
break;
case 'C':
constparch = 1;
break;
case 'V':
if (!strcmp(optarg, "xz"))
constsxz = 1;
else if (!strcmp(optarg, "yz"))
constsyz = 1;
break;
case '3':
constd3h = 1;
break;
}
if (constcm) {
Const[nconst] = ConstraintCM;
nconst++;
}
if (constT2) {
Const[nconst] = ConstraintT2;
Const[nconst].val = constT2val;
nconst++;
}
if (constS2) {
Const[nconst] = ConstraintS2;
Const[nconst].val = constS2val;
nconst++;
}
/* if (constL2) { */
/* Const[nconst] = ConstraintL2; */
/* Const[nconst].val = constL2val; */
/* nconst++; */
/* } */
/* if (constLS) { */
/* Const[nconst] = ConstraintLS; */
/* Const[nconst].val = constLSval; */
/* nconst++; */
/* } */
if (constJ2) {
Const[nconst] = ConstraintJ2;
Const[nconst].val = constJ2val;
nconst++;
}
if (constj2) {
Const[nconst] = ConstraintJ2;
Const[nconst].val = constj2val;
nconst++;
}
if (constnosci) {
Const[nconst] = ConstraintNOsci;
Const[nconst].val = SQR(constnoscival);
nconst++;
}
if (constpnosci) {
Const[nconst] = ConstraintPNOsci;
Const[nconst].val = SQR(constpnoscival);
nconst++;
}
if (constnnosci) {
Const[nconst] = ConstraintNNOsci;
Const[nconst].val = SQR(constnnoscival);
nconst++;
}
if (constmradius) {
Const[nconst] = ConstraintR2;
Const[nconst].val = SQR(constmrval);
nconst++;
}
if (consteradius) {
Const[nconst] = ConstraintER2;
Const[nconst].val = SQR(consterval);
nconst++;
}
if (constnradius) {
Const[nconst] = ConstraintNR2;
Const[nconst].val = SQR(constnrval);
nconst++;
}
if (constedipole) {
Const[nconst] = ConstraintED2;
Const[nconst].val = constedval;
nconst++;
}
if (constnquadrupole) {
Const[nconst] = ConstraintNQ2;
Const[nconst].val = constnqval;
nconst++;
}
if (constmquadrupole) {
Const[nconst] = ConstraintQ2;
Const[nconst].val = constmqval;
nconst++;
}
if (constbeta) {
Const[nconst] = ConstraintQ2;
Const[nconst].val = sqrt(24*M_PI/5)*constbval;
nconst++;
}
if (constgamma) {
if (!constbeta) {
fprintf(stderr, "gamma constraint only in combination with beta constraint\n");
exit(-1);
}
Const[nconst] = ConstraintDetQ;
Const[nconst].val = sqrt(4*M_PI/5)*constbval*cbrt(2*cos(3*constgval*M_PI/180));
nconst++;
}
if (constequadrupole) {
Const[nconst] = ConstraintEQ2;
Const[nconst].val = consteqval;
nconst++;
}
if (constmoctupole) {
Const[nconst] = ConstraintO2;
Const[nconst].val = constmoval;
nconst++;
}
if (consteoctupole) {
Const[nconst] = ConstraintEO2;
Const[nconst].val = consteoval;
nconst++;
}
if (constnoctupole) {
Const[nconst] = ConstraintNO2;
Const[nconst].val = constnoval;
nconst++;
}
if (constparp) {
Const[nconst] = ConstraintParityP;
nconst++;
}
if (constparn) {
Const[nconst] = ConstraintParityN;
nconst++;
}
if (constparch) {
Const[nconst] = ConstraintParityCharge;
nconst++;
}
if (constsxz) {
Const[nconst] = ConstraintSxz;
nconst++;
}
if (constsyz) {
Const[nconst] = ConstraintSyz;
nconst++;
}
if (constd3h) {
Const[nconst] = ConstraintD3H;
nconst++;
}
int i;
char* projpar = argv[optind];
char* interactionfile = argv[optind+1];
char* parafile = argv[optind+2];
// set up angular integration
angintegrationpara AngPar;
initAngintegration(&AngPar, projpar);
Interaction Int;
if (readInteractionfromFile(&Int, interactionfile))
cleanup(-1);
Int.cm = cm;
// optimize which eigenvalue
if (ival==-1)
ival = 0;
// configuration to be varied
Parameterization P;
Para qinitial;
if (readParafromFile(&P, &qinitial, parafile)) {
fprintf(stderr, "couldn't read %s\n", parafile);
cleanup(-1);
}
SlaterDet Q;
P.ParainitSlaterDet(&qinitial, &Q);
P.ParatoSlaterDet(&qinitial, &Q);
if (!par)
par = (Q.A % 2) ? -1 : +1;
#ifdef MPI
int task=TASKSTART;
BroadcastTask(&task);
BroadcastInteraction(&Int);
BroadcastA(&Q.A);
#endif
initWork(j, par, &AngPar, &Int, &Q);
SlaterDetAux X;
initSlaterDetAux(&Q, &X);
moveboostorientSlaterDet(&Q, &X);
double eintri, eproji;
calcprojectedHamiltonian(&Q, &Int, j, par, ival, &AngPar,
&eintri, &eproji);
for (int i=0; i<nconst; i++)
fprintf(stderr, "# constraining %4s to %8.3f\n",
Const[i].label, Const[i].output(Const[i].val));
double einitial = eproji + alpha*eintri;
fprintf(stderr, "\ninitial:\tE = %8.3f MeV, Eproj = %8.3f MeV, Eintr = %8.3f MeV\n\n",
hbc*einitial, hbc*eproji, hbc*eintri);
Para q;
P.Paraclone(&qinitial, &q);
// shaking the parameters ?
if (shakemag) {
shakePara(&q, shakemag);
}
// in FMD parameterization move SlaterDet to origin in phase space
// if (!strcmp(P.name, "FMD")) {
// P.ParatoSlaterDet(&q, &Q);
// moveboostorientSlaterDet(&Q, &X);
// SlaterDetinitFMD(&Q, &q);
// }
// minimize !
MinimizeDONLP2vapp(&Int, j, par, ival, threshkmix, minnormkmix, alpha,
&AngPar,
Const, nconst,
&P, &q, maxsteps,
log, parafile);
P.ParatoSlaterDet(&q, &Q);
double eintrf, eprojf;
calcprojectedHamiltonian(&Q, &Int, j, par, ival, &AngPar,
&eintrf, &eprojf);
double e = eprojf + alpha*eintrf;
fprintf(stderr, "\nfinal:\tE = %8.3f MeV, Eproj = %8.3f, Eintr = %8.3f MeV\n\n",
hbc*e, hbc*eprojf, hbc*eintrf);
moveboostorientSlaterDet(&Q, &X);
calcprojectedHamiltonian(&Q, &Int, j, par, ival, &AngPar,
&eintrf, &eprojf);
e = eprojf + alpha*eintrf;
fprintf(stderr, "\nboosted:\tE = %8.3f MeV, Eproj = %8.3f, Eintr = %8.3f MeV\n\n",
hbc*e, hbc*eprojf, hbc*eintrf);
// output files
// backup of parafile
backup(parafile);
// switch on cm for output
Int.cm = 1;
// save minimization result in MIN directory
{
P.ParatoSlaterDet(&q, &Q);
// orient SlaterDet
moveboostorientSlaterDet(&Q, &X);
// normalize SlaterDet
normalizeSlaterDet(&Q, &X);
// in FMD parameterization we copy the relocated SlaterDet
if (!strcmp(P.name, "FMD"))
SlaterDetinitFMD(&Q, &q);
// calculate the observables
Observables Obs;
calcObservables(&Int, &Q, &Obs);
ensuredir("MIN");
char outfile[1024];
sprintf(outfile, "MIN/%s-minvapp.%d", parafile, (int) time(NULL));
fprintf(stderr, "... writing Parameters to file %s\n", outfile);
FILE* outfp;
if (!(outfp = fopen(outfile, "w"))) {
fprintf(stderr, "couldn't open %s for writing\n", outfile);
cleanup(-1);
}
fprintinfo(outfp);
fprintf(outfp, "\n# minimized %s for %s in %s parameterization\n"
"# projected on J^pi = %s\n"
"# K-mixing: threshold: %f, minnorm: %f\n"
"# optimized eigenvalue #%d\n"
"# using %s interaction\n",
"< H > - < Tcm >_intr", q.name, P.name,
AngmomtoStr(j, par == +1 ? 0 : 1),
threshkmix, minnormkmix, ival+1,
Int.name);
fprintf(outfp, "\n# initial: e = %8.3f MeV, eproj = %8.3f MeV, eintr = %8.3f MeV\n",
hbc*einitial, hbc*eproji, hbc*eintri);
fprintf(outfp, "# final: e = %8.3f MeV, eproj = %8.3f MeV, eintr = %8.3f MeV\n",
hbc*e, hbc*eprojf, hbc*eintrf);
fprintObservables(outfp, &Int, &Q, &Obs);
fprintf(outfp, "\n# Parameterization\n");
fprintf(outfp, "<Parameterization %s>\n", P.name);
P.Parawrite(outfp, &q);
fprintf(outfp, "\n# SlaterDet\n");
writeSlaterDet(outfp, &Q);
fclose(outfp);
}
// save minimization result in parafile
{
// no improvement ? then write initial parameters
if (!overwrite && einitial < e)
P.Paraclone(&qinitial, &q);
P.ParatoSlaterDet(&q, &Q);
// orient SlaterDet
moveboostorientSlaterDet(&Q, &X);
// normalize SlaterDet
normalizeSlaterDet(&Q, &X);
// in FMD parameterization we copy the relocated SlaterDet
if (!strcmp(P.name, "FMD"))
SlaterDetinitFMD(&Q, &q);
// calculate the observables
Observables Obs;
calcObservables(&Int, &Q, &Obs);
fprintf(stderr, "... writing Parameters to file %s\n", parafile);
FILE* outfp;
if (!(outfp = fopen(parafile, "w"))) {
fprintf(stderr, "couldn't open %s for writing\n", parafile);
cleanup(-1);
}
fprintinfo(outfp);
fprintf(outfp, "\n# minimized %s for %s in %s parameterization\n"
"# projected on J^pi = %s\n"
"# K-mixing: threshold: %f, minnorm: %f\n"
"# optimized eigenvalue #%d\n"
"# using %s interaction\n",
"< H > - < Tcm >_intr", q.name, P.name,
AngmomtoStr(j, par == +1 ? 0 : 1),
threshkmix, minnormkmix, ival+1,
Int.name);
fprintf(outfp, "\n# initial: e = %8.3f MeV, eproj = %8.3f MeV, eintr = %8.3f MeV\n",
hbc*einitial, hbc*eproji, hbc*eintri);
fprintf(outfp, "# final: e = %8.3f MeV, eproj = %8.3f MeV, eintr = %8.3f MeV\n",
hbc*e, hbc*eprojf, hbc*eintrf);
if (overwrite)
fprintf(outfp, "\n# overwrite flag: use new parameters\n\n");
if (!overwrite && einitial < e)
fprintf(outfp, "\n# no improvement by minimization: use initial parameters\n\n");
fprintObservables(outfp, &Int, &Q, &Obs);
fprintf(outfp, "\n# Parameterization\n");
fprintf(outfp, "<Parameterization %s>\n", P.name);
P.Parawrite(outfp, &q);
fprintf(outfp, "\n# SlaterDet\n");
writeSlaterDet(outfp, &Q);
fclose(outfp);
}
fprintf(stderr, "... %4.2f minutes computing time used\n", usertime()/60.0);
cleanup(0);
#ifdef MPI
}
#endif
}
