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fidcalc.c
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fidcalc.c
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/*
* fidcalc.c
*
* Created on: Jun 24, 2010
* Author: zdenek
*/
#include <stdlib.h>
#include <stdio.h>
#include <string.h>
#include <assert.h>
#include "fidcalc.h"
#include "defs.h"
#include "cm.h"
#include "blockdiag.h"
#include "spinach.h"
#include "ham.h"
#include "pulse.h"
#include "fftw3.h"
#include "spinsys.h"
/* for acurate timings on windows */
//#define TIMING
#include "timing.h"
// Result = +1 if there is symmetry, -1 otherwise
int is_rhosymmetry(mat_complx *fstart, mat_complx *fdetect)
{
mat_complx *tmp;
double sum;
tmp = cm_adjoint(fdetect);
cm_addto(tmp,fdetect);
cm_muld(tmp,-0.5);
cm_addto(tmp,fstart);
sum = cm_sumnorm1(tmp);
free_complx_matrix(tmp);
return (sum < 0.0001 ? 1 : -1);
}
/* exit program if command not allowed inside acq_block */
void acqblock_disable_command(Sim_wsp *wsp, char *cmd)
{
if (wsp->evalmode == EM_ACQBLOCK) {
fprintf(stderr,"Error: acq_block - command '%s' not allowed\n",cmd);
exit(1);
}
}
void acqblock_sto_incr(Sim_wsp *wsp)
{
if ( ++(wsp->acqblock_sto) >= ACQBLOCK_STO_END) {
fprintf(stderr,"Error: acq_block - overflow of stored propagators\n");
exit(1);
}
DEBUGPRINT(" - prop stored at time %g\n",wsp->t);
return;
}
void modnumbers(double taur,double dt, int *k, int *l)
{
double a,b;
int m,n;
if (fabs(taur-dt) < 1e-6) {
*k = *l = 1;
return;
}
a = taur;
b = dt;
m = 1;
n = 1;
if (taur>dt) {
do {
b += dt;
n++;
if (b-a > 1e-6) {
a += taur;
m++;
}
} while ( fabs(a-b) > 1e-6 );
} else {
do {
a += taur;
m++;
if (a-b > 1e-6) {
b += dt;
n++;
}
} while ( fabs(a-b) > 1e-6 );
}
*k = m;
*l = n;
}
void modnumbers_mas(double a, double b, double c, int *k, int *l, int *m)
{
double v[3] = {a, b, c}, incr[3], d;
int i, pos[3] = {0, 1, 2}, mul[3] = {1, 1, 1};
/* sort the numbers first */
if (v[0] > v[1]) {
d = v[1]; v[1] = v[0]; v[0] = d;
i = pos[1]; pos[1] = pos[0]; pos[0] = i;
}
if (v[1] > v[2]) {
d = v[2]; v[2] = v[1]; v[1] = d;
i = pos[2]; pos[2] = pos[1]; pos[1] = i;
}
if (v[0] > v[1]) {
d = v[1]; v[1] = v[0]; v[0] = d;
i = pos[1]; pos[1] = pos[0]; pos[0] = i;
}
for (i=0; i<3; i++) incr[i] = v[i];
//printf("modnum: v = [ %f, %f, %f], pos = [ %d, %d, %d]\n",v[0],v[1],v[2],pos[0],pos[1],pos[2]);
while ( fabs(v[0]-v[1])>TINY || fabs(v[1]-v[2])>TINY) {
v[0] += incr[0];
mul[0]++;
if ( v[0]-v[1] > TINY) {
v[1] += incr[1];
mul[1]++;
if ( v[1]-v[2] > TINY) {
v[2] += incr[2];
mul[2]++;
}
}
}
//printf("modnum: v = [ %f, %f, %f], pos = [ %d, %d, %d]\n",v[0],v[1],v[2],pos[0],pos[1],pos[2]);
//printf("modnum: mul = [ %d, %d, %d]\n",mul[0],mul[1],mul[2]);
//*k = mul[pos[0]];
//*l = mul[pos[1]];
//*m = mul[pos[2]];
for (i=0; i<3; i++) {
switch (pos[i]) {
case 0: *k = mul[i]; break;
case 1: *l = mul[i]; break;
case 2: *m = mul[i]; break;
}
}
//printf("modnum: k = %d, l= %d, m = %d\n",*k, *l, *m);
//exit(1);
}
void scan_contrib_direct(mat_complx *rho, mat_complx **dets, int Ng, int *irow, int *icol)
{
int i, j, k, contrib, nnz = 0;
int matdim = rho->row;
complx z1, z2;
irow[0] = 1;
for (i=1; i<=matdim; i++) {
irow[i] = irow[i-1];
for (j=1; j<=matdim; j++) {
contrib = 0;
z1 = cm_getelem(rho,j,i);
if (fabs(z1.re) < TINY && fabs(z1.im) < TINY) continue;
for (k=0; k<Ng; k++) {
z2 = cm_getelem(dets[k],i,j);
//printf("[%d,%d] = (%g,%g) * (%g,%g)\n",i,j,z1.re,z1.im,z2.re,z2.im);
if ( fabs(z2.re) > TINY || fabs(z2.im) > TINY ) {
contrib = 1;
break;
}
}
if (contrib != 0) {
irow[i]++;
icol[nnz] = j;
nnz++;
//printf("contrib [%d, %d]\n",i,j);
}
}
}
}
void direct_acqblock(Tcl_Interp *interp,Tcl_Obj *obj,Sim_info *sim,Sim_wsp *wsp)
{
int i, ii, k=0, l=0, m=0, phase;
double cosph, sinph, t0;
complx *fidptr, z;
mat_complx *rho, *det;
blk_mat_complx *Ud, *T;
/* acquire first point now */
_acq(sim,wsp,wsp->acqphase,1);
// _evolve_with_prop(sim,wsp);
// _reset_prop(sim,wsp);
// fidptr = &(wsp->fid[++(wsp->curr_nsig)]);
if ( fabs(wsp->acqphase) < TINY ) {
phase = 0;
cosph = 1;
sinph = 0;
} else {
phase = 1;
cosph = cos(wsp->acqphase*DEG2RAD);
sinph = sin(wsp->acqphase*DEG2RAD);
}
// if (sim->acq_adjoint == 0) {
// z = cm_trace(wsp->fdetect,wsp->sigma);
// } else {
// z = cm_trace_adjoint(wsp->fdetect,wsp->sigma);
// }
// if (phase) {
// fidptr->re += cosph*z.re+sinph*z.im;
// fidptr->im += -sinph*z.re+cosph*z.im;
// } else {
// fidptr->re += z.re;
// fidptr->im += z.im;
// }
/* initialize propagator counters */
wsp->acqblock_sto = ACQBLOCK_STO_INI; // points to free position
wsp->acqblock_t0 = t0 = wsp->t;
wsp->evalmode = EM_ACQBLOCK;
/* evaluate acq_block to get its propagator(s) */
if (Tcl_EvalObjEx(interp,obj,0) != TCL_OK) {
fprintf(stderr,"acq_block error: (1) can not execute block:\n'%s'\n\n",Tcl_GetString(obj));
fprintf(stderr,"Error: %s\n",Tcl_GetStringResult(interp));
exit(1);
}
t0 = wsp->t - t0;
if (t0 > wsp->dw*(wsp->Nacq-1)) {
if (verbose & VERBOSE_ACQBLOCK) printf("WARNING: acq_block is too long: duration %g > acquisition time %g\n",t0,wsp->dw*(wsp->Nacq-1));
//exit(1);
}
l = wsp->acqblock_sto - ACQBLOCK_STO_INI;
DEBUGPRINT("acq_block: FIRST run, elapsed time %g us, %d dwelltime propagators created\n",t0,l);
/* repeat acq_block to fill multiple of dwelltimes */
if (sim->taur < 0) {
/* static case */
modnumbers(t0,wsp->dw,&k,&l);
if (verbose & VERBOSE_ACQBLOCK) {
printf("acq_block synchronization info: %d * acq_block(%g us) = %d * dwelltime(%g us)\n",k,t0,l,wsp->dw);
}
} else {
/* we have MAS */
modnumbers_mas(t0,wsp->dw,sim->taur,&k,&l,&m);
if (verbose & VERBOSE_ACQBLOCK) {
printf("acq_block synchronization info: %d * acq_block(%g us) = %d * dwelltime(%g us) = %d * tauR(%g us)\n",k,t0,l,wsp->dw,m,sim->taur);
}
}
if (k*t0 > wsp->dw*(wsp->Nacq-1)) {
if (verbose & VERBOSE_ACQBLOCK) printf("\nWARNING: acq_block is NOT properly synchronized: Hamiltonian period %g > acquisition time %g\n\n",k*t0,wsp->dw*(wsp->Nacq-1));
while (k*t0 > wsp->dw*(wsp->Nacq-1)) k--;
//if (verbose & VERBOSE_ACQBLOCK) printf("1. Reducing k to %d \n",k);
if (k*t0 < wsp->dw*(wsp->Nacq-1) && fabs(k*t0-wsp->dw*(wsp->Nacq-1))>1e-6) k++;
//if (verbose & VERBOSE_ACQBLOCK) printf("adjusting k to %d \n",k);
l = (int)floor(k*t0/wsp->dw+1e-6);
if (verbose & VERBOSE_ACQBLOCK) printf("Reducing acq_block repetitions to %d (total period %g, total acquisition %g)\n",k,k*t0,wsp->dw*(wsp->Nacq-1));
//exit(1);
}
for (i=1; i<k; i++) {
if (Tcl_EvalObjEx(interp,obj,0) != TCL_OK) {
fprintf(stderr,"acq_block error: (%d) can not execute block:\n'%s'\n\n",i+1,Tcl_GetString(obj));
fprintf(stderr,"Error: %s\n",Tcl_GetStringResult(interp));
exit(1);
}
}
/* we should be done now with propagators */
k = ACQBLOCK_STO_INI; // first propagator
m = wsp->acqblock_sto - 1; // final propagator
DEBUGPRINT("direct_acqblock: propagators from %d to %d\n",k,m);
if ( wsp->acqblock_sto - ACQBLOCK_STO_INI != l) {
fprintf(stderr,"Error: direct_acqblock - propagator count mismatch (%d / %d)\n",wsp->acqblock_sto - ACQBLOCK_STO_INI, l);
exit(1);
}
/* make all propagators to be in the same basis as the final one */
Ud = wsp->STO[m];
for (i=k; i<m; i++) {
if (wsp->STO[i]->basis == Ud->basis) continue;
T = create_blk_mat_complx_copy(Ud);
blk_cm_change_basis(T,wsp->STO[i],sim);
free_blk_mat_complx(wsp->STO[i]);
wsp->STO[i] = T;
}
//blk_cm_print(T,"U total i basis 0");
//exit(1);
/* diagonalize, if necessary */
if ( blk_cm_isdiag(Ud) ) {
DEBUGPRINT("\t\t prop is already diagonal, or DO NOT diagonalize big (>%d) sparse matrices\n",MAXDIMDIAGONALIZE);
T = NULL;
} else {
/* want to diagonalize */
if (sim->sparse) {
DEBUGPRINT("\t\t sparse, diagonalize prop at least partly\n");
T = blk_cm_diag_partly(Ud);
} else {
DEBUGPRINT("\t\t need to diagonalize prop\n");
//blk_cm_print(Ud,"will diagonalize this");
T = blk_cm_diag(Ud);
}
//blk_cm_print(Ud,"result"); blk_cm_print(T,"transformation");
DEBUGPRINT("\t 333\n");
}
int NN = (sim->Nfstart > sim->Nfdetect ? sim->Nfstart : sim->Nfdetect);
/* prepare transformed matrices */
rho = NULL;
det = NULL;
for (i=0; i<NN; i++) {
// rho is initiated every time as it changes during acquisition
if (rho != NULL) free_complx_matrix(rho);
rho = cm_change_basis_2(wsp->sigma[i % sim->Nfstart],Ud->basis,sim);
if (T != NULL) blk_simtrans_adj(rho,T,sim);
// det is initiated optimally
if (sim->Nfdetect == 1) { // do transformations only once
if (det == NULL) {
det = wsp->matrix[k] = cm_change_basis_2(wsp->fdetect[0],Ud->basis,sim);
for (ii=k; ii<m; ii++) {
wsp->matrix[ii+1] = cm_dup(det);
blk_simtrans_adj(wsp->matrix[ii+1],wsp->STO[ii],sim);
if (T != NULL) blk_simtrans_adj(wsp->matrix[ii+1],T,sim);
}
if (T != NULL) blk_simtrans_adj(det,T,sim);
}
} else { // do transformations every time
if (det != NULL) {
for (ii=k; ii<=m; ii++) {
free_complx_matrix(wsp->matrix[ii]);
wsp->matrix[ii] = NULL;
}
}
det = wsp->matrix[k] = cm_change_basis_2(wsp->fdetect[i % sim->Nfdetect],Ud->basis,sim);
for (ii=k; ii<m; ii++) {
wsp->matrix[ii+1] = cm_dup(det);
blk_simtrans_adj(wsp->matrix[ii+1],wsp->STO[ii],sim);
if (T != NULL) blk_simtrans_adj(wsp->matrix[ii+1],T,sim);
}
if (T != NULL) blk_simtrans_adj(det,T,sim);
}
/* prepare transformed matrices */
//DEBUGPRINT("\t pointers wsp->fdetect = %p\n",wsp->fdetect);
/* det = wsp->matrix[k] = cm_change_basis_2(wsp->fdetect,Ud->basis,sim);
rho = cm_change_basis_2(wsp->sigma,Ud->basis,sim);
if ( blk_cm_isdiag(Ud) ) {
DEBUGPRINT("\t\t prop is already diagonal, or DO NOT diagonalize big (>%d) sparse matrices\n",MAXDIMDIAGONALIZE);
for (i=k; i<m; i++) {
wsp->matrix[i+1] = cm_dup(det);
blk_simtrans_adj(wsp->matrix[i+1],wsp->STO[i],sim);
free_blk_mat_complx(wsp->STO[i]);
wsp->STO[i] = NULL;
}
} else {
// want to diagonalize
if (sim->sparse) {
DEBUGPRINT("\t\t sparse, diagonalize prop at least partly\n");
T = blk_cm_diag_partly(Ud);
} else {
DEBUGPRINT("\t\t need to diagonalize prop\n");
//blk_cm_print(Ud,"will diagonalize this");
T = blk_cm_diag(Ud);
}
//blk_cm_print(Ud,"result"); blk_cm_print(T,"transformation");
DEBUGPRINT("\t 333\n");
for (i=k; i<m; i++) {
DEBUGPRINT("\t transforming %d\n",i);
wsp->matrix[i+1] = cm_dup(det);
blk_simtrans_adj(wsp->matrix[i+1],wsp->STO[i],sim);
blk_simtrans_adj(wsp->matrix[i+1],T,sim);
free_blk_mat_complx(wsp->STO[i]);
wsp->STO[i] = NULL;
}
blk_simtrans_adj(rho,T,sim);
blk_simtrans_adj(det,T,sim);
free_blk_mat_complx(T);
}
// control print out
//cm_print(rho,"rho");
//for (i=k; i<=m; i++) cm_print(wsp->matrix[i],"dets");
//printf("rho is %s, nnz=%d\n",matrix_type(rho->type), cm_nnz(rho));
//for (i=k; i<=m; i++) printf("det(%d) is %s, nnz=%d\n",i,matrix_type(wsp->matrix[i]->type),cm_nnz(wsp->matrix[i]));
*/
/* run the acquisition */
fidptr = &(wsp->fid[wsp->curr_nsig +i*sim->ntot]);
DEBUGPRINT("\n----> acquisition\n");
l = k+1;
for (ii=1; ii<wsp->Nacq; ii++) {
if ( l > m ) {
DEBUGPRINT("\t\t period finished\n");
l = k;
blk_simtrans(rho,Ud,sim);
//printf(" (%d) ",cm_nnz(rho));
}
if (sim->acq_adjoint) {
z = cm_trace_adjoint(wsp->matrix[l],rho);
} else {
z = cm_trace(wsp->matrix[l],rho);
}
fidptr++;
if (phase) {
fidptr->re += cosph*z.re+sinph*z.im;
fidptr->im += -sinph*z.re+cosph*z.im;
} else {
fidptr->re += z.re;
fidptr->im += z.im;
}
l++;
DEBUGPRINT("\t\t %i is done\n",i);
} // fid acquisition loop
} // loop over multiple fstart/fdetect
wsp->curr_nsig += wsp->Nacq - 1;
if (T != NULL) free_blk_mat_complx(T);
free_complx_matrix(rho);
for (i=k; i<=m; i++) {
free_complx_matrix(wsp->matrix[i]); // this is dets
wsp->matrix[i] = NULL;
free_blk_mat_complx(wsp->STO[i]); // this is props
wsp->STO[i] = NULL;
}
//cv_print(wsp->fid,"acq_block FID");
}
/****
* this is for simulation in time domain with FWT interpolation
* ---> N O T I M P L E M E N T E D <---
****/
void direct_acqblock_time_FWT(Tcl_Interp *interp,Tcl_Obj *obj,Sim_info *sim,Sim_wsp *wsp)
{
fprintf(stderr,"Error: in function direct_acqblock_time_FWT() which is not implemented\n");
fprintf(stderr," This should not be possible...\n");
exit(1);
/******
int i, j, matdim, r, c, N, k=0, l=0, m=0;
double t0;
complx z, zz;
mat_complx *rho, *det;
blk_mat_complx *Ud, *T, *TT;
assert(sim->interpolation == 1); // run this ONLY for FWT interpol
_evolve_with_prop(sim,wsp);
_reset_prop(sim,wsp);
// initialize propagator counters
wsp->acqblock_sto = ACQBLOCK_STO_INI; // points to free position
wsp->acqblock_t0 = t0 = wsp->t;
wsp->evalmode = EM_ACQBLOCK;
// evaluate acq_block to get its propagator(s)
if (Tcl_EvalObjEx(interp,obj,0) != TCL_OK) {
fprintf(stderr,"acq_block error: (1) can not execute block:\n'%s'\n\n",Tcl_GetString(obj));
fprintf(stderr,"Error: %s\n",Tcl_GetStringResult(interp));
exit(1);
}
t0 = wsp->t - t0;
if (t0 > wsp->dw*(wsp->Nacq-1)) {
fprintf(stderr,"Error: acq_block is too long: duration %g > acquisition time %g\n",t0,wsp->dw*(wsp->Nacq-1));
exit(1);
}
l = wsp->acqblock_sto - ACQBLOCK_STO_INI;
DEBUGPRINT("acq_block: FIRST run, elapsed time %g us, %d dwelltime propagators created\n",t0,l);
// repeat acq_block to fill multiple of dwelltimes
if (sim->taur < 0) {
// static case
modnumbers(t0,wsp->dw,&k,&l);
if (verbose & VERBOSE_ACQBLOCK) {
printf("acq_block synchronization info: %d * acq_block(%g us) = %d * dwelltime(%g us)\n",k,t0,l,wsp->dw);
}
} else {
// we have MAS
modnumbers_mas(t0,wsp->dw,sim->taur,&k,&l,&m);
if (verbose & VERBOSE_ACQBLOCK) {
printf("acq_block synchronization info: %d * acq_block(%g us) = %d * dwelltime(%g us) = %d * tauR(%g us)\n",k,t0,l,wsp->dw,m,sim->taur);
}
}
t0 *= k;
if (t0 > wsp->dw*(wsp->Nacq-1)) {
fprintf(stderr,"\n\nWARNING: acq_block is NOT properly synchronized: Hamiltonian period %g > acquisition time %g\n\n",k*t0,wsp->dw*(wsp->Nacq-1));
exit(1);
}
for (i=1; i<k; i++) {
if (Tcl_EvalObjEx(interp,obj,0) != TCL_OK) {
fprintf(stderr,"acq_block error: (%d) can not execute block:\n'%s'\n\n",i+1,Tcl_GetString(obj));
fprintf(stderr,"Error: %s\n",Tcl_GetStringResult(interp));
exit(1);
}
}
// we should be done now with propagators
k = ACQBLOCK_STO_INI; // first propagator
m = wsp->acqblock_sto - 1; // final propagator
DEBUGPRINT("direct_acqblock: propagators from %d to %d\n",k,m);
if ( wsp->acqblock_sto - ACQBLOCK_STO_INI != l) {
fprintf(stderr,"Error: direct_acqblock - propagator count mismatch\n");
exit(1);
}
// make all propagators to be in the same basis as the final one
Ud = wsp->STO[m];
for (i=k; i<m; i++) {
if (wsp->STO[i]->basis == Ud->basis) continue;
T = create_blk_mat_complx_copy(Ud);
blk_cm_change_basis(T,wsp->STO[i],sim);
free_blk_mat_complx(wsp->STO[i]);
wsp->STO[i] = T;
}
// prepare transformed matrices
//DEBUGPRINT("\t pointers wsp->fdetect = %p\n",wsp->fdetect);
// prepare detection operator
if (sim->acq_adjoint) {
if (wsp->fdetect != sim->fdetect)
cm_adjointi(wsp->fdetect);
else
wsp->fdetect = cm_adjoint(sim->fdetect);
}
det = wsp->matrix[k] = cm_change_basis_2(wsp->fdetect,Ud->basis,sim);
rho = cm_change_basis_2(wsp->sigma,Ud->basis,sim);
if (blk_cm_isdiag(Ud)) {
T = NULL;
for (i=k; i<m; i++) {
wsp->matrix[i+1] = cm_dup(det);
blk_simtrans_adj(wsp->matrix[i+1],wsp->STO[i],sim);
free_blk_mat_complx(wsp->STO[i]);
wsp->STO[i] = NULL;
}
} else {
DEBUGPRINT("\t\t need to diagonalize prop\n");
//blk_cm_print(Ud,"will diagonalize this");
T = blk_cm_diag(Ud);
for (i=k; i<m; i++) {
TT = blk_cm_mul(wsp->STO[i],T);
free_blk_mat_complx(wsp->STO[i]);
wsp->STO[i] = NULL;
wsp->matrix[i+1] = cm_dup(det);
blk_simtrans_adj(wsp->matrix[i+1],TT,sim);
free_blk_mat_complx(TT);
}
blk_simtrans_adj(rho,T,sim);
blk_simtrans_adj(det,T,sim);
free_blk_mat_complx(T);
}
matdim = Ud->dim;
// control print out
//cm_print(rho,"rho");
//for (i=k; i<=m; i++) cm_print(wsp->matrix[i],"dets");
int *irow, *icol, *ic;
irow = (int*)malloc((matdim+1)*sizeof(int));
icol = ic = (int*)malloc(matdim*matdim*sizeof(int)); // just large enough
N = m-k+1;
scan_contrib_direct(rho,&wsp->matrix[k],N,irow,icol);
// now I am sure the file exists
if (ftell(wsp->interpol_file) == 0) {
// write header
r = irow[matdim]-1;
fwrite(&r,sizeof(int),1,wsp->interpol_file);
fwrite(&N,sizeof(int),1,wsp->interpol_file);
fwrite(&t0,sizeof(double),1,wsp->interpol_file);
fwrite(irow,sizeof(int),matdim+1,wsp->interpol_file);
fwrite(icol,sizeof(int),r,wsp->interpol_file);
}
// write crystallite index
if (wsp->ig == 0) fwrite(&wsp->cryst_idx,sizeof(int),1,wsp->interpol_file);
// write diagonalized period propagator
for (i=0; i<Ud->Nblocks; i++) {
fwrite(Ud->m[i].data,sizeof(complx),Ud->blk_dims[i],wsp->interpol_file);
}
ic = icol;
for (r=1; r<=matdim; r++) {
int nc = irow[r] - irow[r-1];
for (i=0; i<nc; i++) {
c = *ic;
zz = cm_getelem(rho,r,c);
for (j=k; j<=m; j++) {
z = Cmul(zz,cm_getelem(wsp->matrix[j],c,r));
fwrite(&z,sizeof(complx),1,wsp->interpol_file);
}
ic++;
}
}
free(irow);
free(icol);
free_complx_matrix(rho);
free_blk_mat_complx(wsp->STO[m]); wsp->STO[m] = NULL;
for (i=k; i<=m; i++) {
free_complx_matrix(wsp->matrix[i]);
wsp->matrix[i] = NULL;
}
********/
}
/****
* this is for simulation in frequency domain WITH OLD VERSION OF INTERPOLATION
****
void direct_acqblock_freq(Tcl_Interp *interp,Tcl_Obj *obj,Sim_info *sim,Sim_wsp *wsp)
{
int i, j, k, m, phase, matdim, bin;
double cosph, sinph, t0, period, *freq, freqT, *dptr, diff;
complx *z1, z, zz;
mat_complx *rho, *det;
blk_mat_complx *Ud, *T, *TT;
// prepare phase factor
if ( fabs(wsp->acqphase) < TINY ) {
phase = 0;
cosph = 1;
sinph = 0;
} else {
phase = 1;
cosph = cos(wsp->acqphase*DEG2RAD);
sinph = sin(wsp->acqphase*DEG2RAD);
}
// prepare initial density matrix
_evolve_with_prop(sim,wsp);
_reset_prop(sim,wsp);
// prepare detection operator
if (sim->acq_adjoint) {
if (wsp->fdetect != sim->fdetect)
cm_adjointi(wsp->fdetect);
else
wsp->fdetect = cm_adjoint(sim->fdetect);
}
// measure hamiltonian period - should be all included inside acq_block {}
wsp->evalmode = EM_MEASURE;
t0 = wsp->t;
if (Tcl_EvalObjEx(interp,obj,0) != TCL_OK) {
fprintf(stderr,"acq_block error: Measure time - can not execute block:\n'%s'\n\n",Tcl_GetString(obj));
fprintf(stderr,"Error: %s\n",Tcl_GetStringResult(interp));
exit(1);
}
period = wsp->t - t0;
// check synchronization with rotation
k = m = 1;
if (sim->taur > 0) {
modnumbers(period,sim->taur,&k,&m);
if (verbose & VERBOSE_ACQBLOCK) {
printf("acq_block synchronization info: %d * acq_block(%g us) = %d * rotor period(%g us)\n",k,period,m,sim->taur);
}
period *= k;
}
freqT = 2*M_PI*1e6/period;
wsp->t = t0; // reset time counter
// adjust dwelltime
wsp->dw = period/sim->points_per_cycle;
//printf("period = %g, freqT = %g, N = %d, dw = %g\n",period,freqT,sim->points_per_cycle,wsp->dw);
// initialize propagator counters
wsp->acqblock_sto = ACQBLOCK_STO_INI; // points to free position
wsp->acqblock_t0 = t0 = wsp->t;
wsp->evalmode = EM_ACQBLOCK;
// evaluate acq_block to get its propagator(s)
for (i=0; i<k; i++) {
if (Tcl_EvalObjEx(interp,obj,0) != TCL_OK) {
fprintf(stderr,"acq_block error: (1) run %d, can not execute block:\n'%s'\n\n",i+1,Tcl_GetString(obj));
fprintf(stderr,"Error: %s\n",Tcl_GetStringResult(interp));
exit(1);
}
}
t0 = wsp->t - t0;
if (fabs(t0-period) > TINY) {
fprintf(stderr,"Error: acq_block : mismatch in durations, measured %g <> executed %g\n",period,t0);
exit(1);
}
// we should be done now with propagators
k = ACQBLOCK_STO_INI; // first propagator
m = wsp->acqblock_sto - 1; // final propagator
DEBUGPRINT("direct_acqblock: propagators from %d to %d\n",k,m);
if ( wsp->acqblock_sto - ACQBLOCK_STO_INI != sim->points_per_cycle) {
fprintf(stderr,"Error: direct_acqblock - freq - propagator count mismatch\n");
exit(1);
}
// make all propagators to be in the same basis as the final one
Ud = wsp->STO[m];
for (i=k; i<m; i++) {
if (wsp->STO[i]->basis == Ud->basis) continue;
T = create_blk_mat_complx_copy(Ud);
blk_cm_change_basis(T,wsp->STO[i],sim);
free_blk_mat_complx(wsp->STO[i]);
wsp->STO[i] = T;
}
//blk_cm_print(T,"U total i basis 0");
//exit(1);
// prepare transformed matrices
//DEBUGPRINT("\t pointers wsp->fdetect = %p\n",wsp->fdetect);
det = wsp->matrix[k] = cm_change_basis_2(wsp->fdetect,Ud->basis,sim);
rho = cm_change_basis_2(wsp->sigma,Ud->basis,sim);
if (blk_cm_isdiag(Ud)) {
T = NULL;
} else {
DEBUGPRINT("\t\t need to diagonalize prop\n");
//blk_cm_print(Ud,"will diagonalize this");
T = blk_cm_diag(Ud);
}
matdim = Ud->dim;
freq = dptr = (double*)malloc(matdim*sizeof(double));
for (i=0; i<Ud->Nblocks; i++) {
z1 = Ud->m[i].data;
assert(Ud->m[i].type == MAT_DENSE_DIAG || Ud->blk_dims[i] == 1);
for (j=0; j<Ud->blk_dims[i]; j++) {
*dptr = -Carg((*z1))/period*1.0e6;
//printf("freq[%d] = %g\n",j,*dptr);
// *z1 = CRpow(*z1,1.0/(double)sim->points_per_cycle);
//z1->re = cos(*dptr*period*1.0e-6/sim->points_per_cycle);
//z1->im = -sin(*dptr*period*1.0e-6/sim->points_per_cycle);
z1++; dptr++;
}
}
if (T == NULL) {
// Ud was diagonal
for (i=k; i<m; i++) {
//TT = blk_cm_mul(wsp->STO[i],Ud);
//free_blk_mat_complx(wsp->STO[i]);
//wsp->STO[i] = NULL;
//wsp->matrix[i+1] = cm_dup(det);
//blk_simtrans_adj(wsp->matrix[i+1],TT,sim);
//free_blk_mat_complx(TT);
wsp->matrix[i+1] = cm_dup(det);
blk_simtrans_adj(wsp->matrix[i+1],wsp->STO[i],sim);
free_blk_mat_complx(wsp->STO[i]);
wsp->STO[i] = NULL;
}
} else {
// Ud was diagonalized
for (i=k; i<m; i++) {
//TT = blk_cm_mul(wsp->STO[i],T);
//free_blk_mat_complx(wsp->STO[i]);
//wsp->STO[i] = blk_cm_mul(TT,Ud);
//free_blk_mat_complx(TT);
//wsp->matrix[i+1] = cm_dup(det);
//blk_simtrans_adj(wsp->matrix[i+1],wsp->STO[i],sim);
//free_blk_mat_complx(wsp->STO[i]);
//wsp->STO[i] = NULL;
TT = blk_cm_mul(wsp->STO[i],T);
free_blk_mat_complx(wsp->STO[i]);
wsp->STO[i] = NULL;
wsp->matrix[i+1] = cm_dup(det);
blk_simtrans_adj(wsp->matrix[i+1],TT,sim);
free_blk_mat_complx(TT);
}
blk_simtrans_adj(rho,T,sim);
blk_simtrans_adj(det,T,sim);
free_blk_mat_complx(T);
}
// control print out
//cm_print(rho,"rho");
//for (i=k; i<=m; i++) cm_print(wsp->matrix[i],"dets");
// construct the spectrum
int r, c, N = sim->points_per_cycle;
double binsize = sim->sw*2*M_PI/sim->np;
//printf("binsize = %g\n",binsize);
fftw_complex *fftin = (fftw_complex*) fftw_malloc(sizeof(fftw_complex) * N);
fftw_complex *fftout = (fftw_complex*) fftw_malloc(sizeof(fftw_complex) * N);
fftw_plan p = fftw_plan_dft_1d(N, fftin, fftout, FFTW_FORWARD, FFTW_ESTIMATE);
int *irow, *icol, *ic;
irow = (int*)malloc((matdim+1)*sizeof(int));
icol = ic = (int*)malloc(matdim*matdim*sizeof(int)); // just large enough
scan_contrib_direct(rho,&wsp->matrix[k],N,irow,icol);
if (sim->interpolation == 1) { // FWT interpolation
// now I am sure the file exists
if (ftell(wsp->interpol_file) == 0) {
// write header
r = irow[matdim]-1;
fwrite(&r,sizeof(int),1,wsp->interpol_file);
fwrite(&N,sizeof(int),1,wsp->interpol_file);
fwrite(&period,sizeof(double),1,wsp->interpol_file);
fwrite(irow,sizeof(int),matdim+1,wsp->interpol_file);
fwrite(icol,sizeof(int),r,wsp->interpol_file);
}
// write crystallite index
if (wsp->ig == 0) fwrite(&wsp->cryst_idx,sizeof(int),1,wsp->interpol_file);
// write diagonalized period propagator
for (i=0; i<Ud->Nblocks; i++) {
fwrite(Ud->m[i].data,sizeof(complx),Ud->blk_dims[i],wsp->interpol_file);
}
} else if (sim->interpolation == 3) { // ASG interpolation
if (ftell(wsp->interpol_file) == 0) {
// write header
r = irow[matdim]-1;
fwrite(&r,sizeof(int),1,wsp->interpol_file);
fwrite(&N,sizeof(int),1,wsp->interpol_file);
fwrite(&period,sizeof(double),1,wsp->interpol_file);
}
// write crystallite index
if (wsp->ig == 0) fwrite(&wsp->cryst_idx,sizeof(int),1,wsp->interpol_file);
}
ic = icol;
for (r=1; r<=matdim; r++) {
int nc = irow[r] - irow[r-1];
for (i=0; i<nc; i++) {
c = *ic;
//zz = cm_getelem(rho,r,c);
zz = cm_getelem(rho,c,r);
//printf("zz = rho(%d,%d) = %g, %g\n",c,r,zz.re, zz.im);
if (sim->interpolation == 1) { // FWT interpolation storage
for (j=0; j<N; j++) {
z = Cmul(zz,cm_getelem(wsp->matrix[k+j],c,r));
fwrite(&z,sizeof(complx),1,wsp->interpol_file);
}
ic++;
continue;
}
//diff = freq[c-1] - freq[r-1];
diff = freq[r-1] - freq[c-1];
if (sim->interpolation == 3) { // ASG interpol
fwrite(&diff,sizeof(double),1,wsp->interpol_file);
}
complx ph = Cexpi(-diff*period*1.0e-6/N);
complx phmul = Complx(1.0,0.0);
for (j=0; j<N; j++) {
//z = Cmul(phmul,cm_getelem(wsp->matrix[k+j],c,r));
z = Cmul(phmul,cm_getelem(wsp->matrix[k+j],r,c));
//cm_print(wsp->matrix[k+j],"wsp matrix");
//printf("z = %g, %g (phmul = %g, %g)\t",z.re, z.im, phmul.re, phmul.im);
fftin[j][0] = zz.re*z.re - zz.im*z.im;
fftin[j][1] = zz.im*z.re + zz.re*z.im;
phmul = Cmul(phmul,ph);
//printf("fftin[%d] = %g, %g\n",j,fftin[j][0],fftin[j][1]);
}
fftw_execute(p);
if (sim->interpolation == 3) { // ASG interpol
fwrite(fftout,sizeof(fftw_complex),N,wsp->interpol_file);
}
for (j=0; j<N; j++) {
bin = (int)(1.5-(diff + freqT*(j-N/2+1))/binsize +sim->np/2);
//printf("index %d -> freq = %g, bin %d -> ",j,diff+freqT*(j-N/2+1),bin);
while (bin < 1) bin += sim->np;
while (bin > sim->np) bin -= sim->np;
//printf("%d\n",bin);
assert(bin >= 1 && bin <= sim->np);
int idx = (j+N/2+1)%N;
wsp->fid[bin].re += fftout[idx][0]*cosph - fftout[idx][1]*sinph;
wsp->fid[bin].im += fftout[idx][1]*cosph + fftout[idx][0]*sinph;
//printf(" sums to %g, %g\n",wsp->fid[bin].re,wsp->fid[bin].im);
}
ic++;
}
}
free(irow);
free(icol);
fftw_destroy_plan(p);
fftw_free(fftin); fftw_free(fftout);
wsp->curr_nsig += wsp->Nacq - 1;
free_complx_matrix(rho);
for (i=k; i<=m; i++) {
free_complx_matrix(wsp->matrix[i]);
wsp->matrix[i] = NULL;
}
}
****/
/******
* this is for simulation in frequency domain without any interpolation
****/
void direct_acqblock_freq(Tcl_Interp *interp,Tcl_Obj *obj,Sim_info *sim,Sim_wsp *wsp)
{
int i, j, k, m, phase, matdim, bin;
double cosph, sinph, t0, period, *freq, freqT, *dptr, diff;
complx *z1, z, zz;
mat_complx *rho, *det;
blk_mat_complx *Ud, *T, *TT;
// prepare initial density matrix and clear propagator
_evolve_with_prop(sim,wsp);
_reset_prop(sim,wsp);
// measure hamiltonian period - should be all included inside acq_block {}
wsp->evalmode = EM_MEASURE;
t0 = wsp->t;
if (Tcl_EvalObjEx(interp,obj,0) != TCL_OK) {
fprintf(stderr,"acq_block error: Measure time - can not execute block:\n'%s'\n\n",Tcl_GetString(obj));
fprintf(stderr,"Error: %s\n",Tcl_GetStringResult(interp));
exit(1);
}
period = wsp->t - t0;
// check synchronization with rotation
k = m = 1;
if (sim->taur > 0) {
modnumbers(period,sim->taur,&k,&m);
if (verbose & VERBOSE_ACQBLOCK) {
printf("acq_block synchronization info: %d * acq_block(%g us) = %d * rotor period(%g us)\n",k,period,m,sim->taur);
}
period *= k;
}
freqT = 2*M_PI*1e6/period;
wsp->t = t0; // reset time counter
// adjust dwelltime
wsp->dw = period/sim->points_per_cycle;
//printf("period = %g, freqT = %g, N = %d, dw = %g\n",period,freqT,sim->points_per_cycle,wsp->dw);
// initialize propagator counters
wsp->acqblock_sto = ACQBLOCK_STO_INI; // points to free position
wsp->acqblock_t0 = t0 = wsp->t;
wsp->evalmode = EM_ACQBLOCK;
// evaluate acq_block to get its propagator(s)
for (i=0; i<k; i++) {
if (Tcl_EvalObjEx(interp,obj,0) != TCL_OK) {
fprintf(stderr,"acq_block error: (1) run %d, can not execute block:\n'%s'\n\n",i+1,Tcl_GetString(obj));
fprintf(stderr,"Error: %s\n",Tcl_GetStringResult(interp));
exit(1);
}
}
t0 = wsp->t - t0;
if (fabs(t0-period) > TINY) {
fprintf(stderr,"Error: acq_block : mismatch in durations, measured %g <> executed %g\n",period,t0);
exit(1);
}
// we should be done now with propagators
k = ACQBLOCK_STO_INI; // first propagator
m = wsp->acqblock_sto - 1; // final propagator
DEBUGPRINT("direct_acqblock: propagators from %d to %d\n",k,m);
if ( wsp->acqblock_sto - ACQBLOCK_STO_INI != sim->points_per_cycle) {
fprintf(stderr,"Error: direct_acqblock - freq - propagator count mismatch\n");
exit(1);
}
// make all propagators to be in the same basis as the final one
Ud = wsp->STO[m];
for (i=k; i<m; i++) {
if (wsp->STO[i]->basis == Ud->basis) continue;
T = create_blk_mat_complx_copy(Ud);
blk_cm_change_basis(T,wsp->STO[i],sim);
free_blk_mat_complx(wsp->STO[i]);
wsp->STO[i] = T;
}
//blk_cm_print(T,"U total i basis 0");
//exit(1);
// prepare fid/spc phase factor
if ( fabs(wsp->acqphase) < TINY ) {
phase = 0;
cosph = 1;
sinph = 0;
} else {
phase = 1;
cosph = cos(wsp->acqphase*DEG2RAD);
sinph = sin(wsp->acqphase*DEG2RAD);
}
// diagonalize total propagator and calculate frequencies
if (blk_cm_isdiag(Ud)) {
T = NULL;
} else {
DEBUGPRINT("\t\t need to diagonalize prop\n");
//blk_cm_print(Ud,"will diagonalize this");
T = blk_cm_diag(Ud);
}
matdim = Ud->dim;
freq = dptr = (double*)malloc(matdim*sizeof(double));
for (i=0; i<Ud->Nblocks; i++) {
z1 = Ud->m[i].data;
assert(Ud->m[i].type == MAT_DENSE_DIAG || Ud->blk_dims[i] == 1);
for (j=0; j<Ud->blk_dims[i]; j++) {
*dptr = -Carg((*z1))/period*1.0e6;
//printf("freq[%d] = %g\n",j,*dptr);
z1++; dptr++;
}
}
//blk_cm_print(Ud,"Ud");
int *irow, *icol, *ic;
irow = (int*)malloc((matdim+1)*sizeof(int));
icol = ic = (int*)malloc(matdim*matdim*sizeof(int)); // just large enough
int r, c, N = sim->points_per_cycle;
double binsize = sim->sw*2*M_PI/sim->np;
fftw_complex *fftin = (fftw_complex*) fftw_malloc(sizeof(fftw_complex) * N);
fftw_complex *fftout = (fftw_complex*) fftw_malloc(sizeof(fftw_complex) * N);
int NN = (sim->Nfstart > sim->Nfdetect ? sim->Nfstart : sim->Nfdetect);
int ii;
/* prepare transformed matrices */
rho = NULL;
det = NULL;
for (i=0; i<NN; i++) {
if (sim->Nfstart == 1) {// rho is initiated only once
if (rho == NULL) {
rho = cm_change_basis_2(wsp->sigma[0],Ud->basis,sim);