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ham.c
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ham.c
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/*
Hamiltonian calculation routines
Copyright (C) 1999 Mads Bak, Jimmy T. Rasmussen
2010 Zdenek Tosner
This file is part of the SIMPSON General NMR Simulation Package
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
Setup and calculations for the Hamiltonian for the spinsystem.
Creates the spin and space tensors, rotates them and calculates
fourier components.
Called from readsys.c where the spin-system is set up,
sim.c where the crystallite averaging takes place,
and pulse.c where the pulse propagation is performed.
*/
#include <stdlib.h>
#include <stdio.h>
#include <string.h>
#include <assert.h>
#include "matrix.h"
#include "cm.h"
#include "blockdiag.h"
#include "ham.h"
#include "wigner.h"
#include "spinsys.h"
#include "defs.h"
/* for acurate timings on windows */
//#include <windows.h>
//#include <winbase.h>
void ham_set_offset(Sim_info *s, Sim_wsp *wsp, double* offset,int used)
{
if (used) {
if (LEN(offset) != s->ss->nchan) {
fprintf(stderr,"Error: channels mismatch when setting offset\n");
exit(1);
}
if (wsp->offset) free_double_vector(wsp->offset);
wsp->offset = offset;
} else {
if (wsp->offset) free_double_vector(wsp->offset);
wsp->offset = NULL;
}
}
int shift_exist(Sim_info* s,int n)
{
int i, res=-1;
for (i=0;i<s->nCS;i++) {
if (s->CS[i]->nuc == n) {
res = i;
break;
}
}
return res;
}
int dipole_exist(Sim_info* s,int n1, int n2)
{
int dum, i, res=-1;
if (n1>n2) {
dum = n1; n1 = n2; n2 = dum;
}
for (i=0; i<s->nDD; i++) {
if ( (s->DD[i]->nuc[0] == n1) && (s->DD[i]->nuc[1] == n2) ) {
res = i;
break;
}
}
return res;
}
int jcoupling_exist(Sim_info* s,int n1, int n2)
{
int dum, i, res=-1;
if (n1>n2) {
dum = n1; n1 = n2; n2 = dum;
}
for (i=0; i<s->nJ; i++) {
if ( (s->J[i]->nuc[0] == n1) && (s->J[i]->nuc[1] == n2) ) {
res = i;
break;
}
}
return res;
}
int quadrupole_exist(Sim_info* s,int n)
{
int i, res=-1;
for (i=0;i<s->nQ;i++) {
if (s->Q[i]->nuc == n) {
res = i;
break;
}
}
return res;
}
int gtensor_exist(Sim_info* s,int n)
{
int i, res=-1;
for (i=0;i<s->nG;i++) {
if (s->G[i]->nuc == n) {
res = i;
break;
}
}
return res;
}
int hyperfine_exist(Sim_info* s,int n1, int n2)
{
int i, res=-1;
for (i=0; i<s->nDD; i++) {
if ( (s->DD[i]->nuc[0] == n1) && (s->DD[i]->nuc[1] == n2) ) {
res = i;
break;
}
if ( (s->DD[i]->nuc[0] == n2) && (s->DD[i]->nuc[1] == n1) ) {
res = i;
break;
}
}
return res;
}
/* this can be just wsp variable, set by turnon/turnoff commands */
int ham_ischanged(Sim_info *s, Sim_wsp *wsp)
{
int i;
/* return true if offset is set*/
if (wsp->offset) return 1;
/* return true if any interactions are disabled */
for (i=0;i<s->nCS;i++) {
if (!wsp->CS_used[i]) return 1;
}
for (i=0;i<s->nDD;i++) {
if (!wsp->DD_used[i]) return 1;
}
for (i=0;i<s->nQ;i++) {
if (!wsp->Q_used[i]) return 1;
}
for (i=0;i<s->nJ;i++) {
if (!wsp->J_used[i]) return 1;
}
for (i=0;i<s->nG;i++) {
if (!wsp->G_used[i]) return 1;
}
for (i=0;i<s->nHF;i++) {
if (!wsp->HF_used[i]) return 1;
}
return 0;
}
/* create matrix with all interactions to be subtracted from total interactions */
void ham_turnoff(Sim_info *s, Sim_wsp *wsp,char* name)
{
int n1,n2,i;
Shift *csptr;
Dipole *ddptr;
Jcoupling *jptr;
Quadrupole *qptr;
mat_double *mx;
blk_mat_double *blk_mx;
n1 = s->matdim;
if (wsp->Hiso_off == NULL) {
wsp->Hiso_off = create_blk_mat_double_copy(wsp->Hiso);
blk_dm_zero(wsp->Hiso_off);
}
if (s->Hassembly) {
for (i=0; i<5; i++) {
if (wsp->HQ_off[i] == NULL) {
wsp->HQ_off[i] = create_blk_mat_double_copy(wsp->HQ[i]);
blk_dm_zero(wsp->HQ_off[i]);
}
}
}
if (!strcmp(name,"all")) {
memset(wsp->CS_used,0,sizeof(int)*s->nCS);
memset(wsp->DD_used,0,sizeof(int)*s->nDD);
memset(wsp->Q_used,0,sizeof(int)*s->nQ);
memset(wsp->J_used,0,sizeof(int)*s->nJ);
memset(wsp->G_used,0,sizeof(int)*s->nG);
memset(wsp->HF_used,0,sizeof(int)*s->nHF);
blk_dm_copy(wsp->Hiso_off,wsp->Hiso);
if (s->Hassembly) {
for (i=0; i<5; i++) {
blk_dm_copy(wsp->HQ_off[i],wsp->HQ[i]);
}
}
wsp->Nint_off = s->nCS + s->nDD + s->nQ + s->nJ + s->nG + s->nHF;
return;
}
if (sscanf(name,"shift_%d",&n1) == 1) {
for (i=0; i<s->nCS;i++) {
if (wsp->CS[i]->nuc == n1) {
if (wsp->CS_used[i]) {
csptr = wsp->CS[i];
if (csptr->T == NULL) {
/* MUTEX LOCK */
csptr->T = Iz_ham(s,n1);
/* MUTEX UNLOCK */
}
wsp->Nint_off++;
mx = dm_change_basis_2(csptr->T,wsp->Hiso->basis,s);
if (fabs(csptr->iso)>TINY) blk_dm_multod_diag(wsp->Hiso_off,mx,csptr->iso);
if (s->Hassembly && (fabs(csptr->delta)>TINY)) {
blk_dm_multod_diag(wsp->HQ_off[0],mx,csptr->Rmol[3].re);
blk_dm_multod_diag(wsp->HQ_off[1],mx,csptr->Rmol[4].re);
blk_dm_multod_diag(wsp->HQ_off[2],mx,csptr->Rmol[4].im);
blk_dm_multod_diag(wsp->HQ_off[3],mx,csptr->Rmol[5].re);
blk_dm_multod_diag(wsp->HQ_off[4],mx,csptr->Rmol[5].im);
}
free_double_matrix(mx);
}
wsp->CS_used[i] = 0;
return;
}
}
fprintf(stderr,"Error: turnoff - unknown name '%s'\n",name);
exit(1);
}
if (sscanf(name,"quadrupole_%d",&n1) == 1) {
for (i=0; i<s->nQ;i++) {
if (wsp->Q[i]->nuc == n1) {
if (wsp->Q_used[i]) {
wsp->Nint_off++;
if (s->Hassembly) {
qptr = wsp->Q[i];
if (qptr->T == NULL) {
/* MUTEX LOCK */
qptr->T = T20II(s,n1);
/* MUTEX UNLOCK */
}
mx = dm_change_basis_2(qptr->T,wsp->HQ[0]->basis,s);
blk_dm_multod_diag(wsp->HQ_off[0],mx,qptr->Rmol[3].re);
blk_dm_multod_diag(wsp->HQ_off[1],mx,qptr->Rmol[4].re);
blk_dm_multod_diag(wsp->HQ_off[2],mx,qptr->Rmol[4].im);
blk_dm_multod_diag(wsp->HQ_off[3],mx,qptr->Rmol[5].re);
blk_dm_multod_diag(wsp->HQ_off[4],mx,qptr->Rmol[5].im);
free_double_matrix(mx);
}
}
wsp->Q_used[i] = 0;
return;
}
}
fprintf(stderr,"Error: turnoff - unknown name '%s'\n",name);
exit(1);
}
if (sscanf(name,"dipole_%d_%d",&n1, &n2) == 2) {
if (n1 > n2) {
int dum;
dum = n1; n1 = n2; n2 = dum;
}
for (i=0; i<s->nDD;i++) {
if ( (wsp->DD[i]->nuc[0] == n1) && (wsp->DD[i]->nuc[1] == n2) ) {
if (wsp->DD_used[i]) {
wsp->Nint_off++;
if (s->Hassembly) {
ddptr = wsp->DD[i];
if (ddptr->blk_T == NULL) {
/* MUTEX LOCK */
if (ss_issame(s->ss,n1,n2)) {
ddptr->blk_T = T20(s,n1,n2);
} else {
ddptr->blk_T = IzIz_sqrt2by3(s,n1,n2);
}
/* MUTEX UNLOCK */
}
blk_mx = create_blk_mat_double_copy(wsp->HQ_off[0]);
blk_dm_change_basis(blk_mx, ddptr->blk_T,s);
blk_dm_multod(wsp->HQ_off[0],blk_mx,ddptr->Rmol[3].re);
blk_dm_multod(wsp->HQ_off[1],blk_mx,ddptr->Rmol[4].re);
blk_dm_multod(wsp->HQ_off[2],blk_mx,ddptr->Rmol[4].im);
blk_dm_multod(wsp->HQ_off[3],blk_mx,ddptr->Rmol[5].re);
blk_dm_multod(wsp->HQ_off[4],blk_mx,ddptr->Rmol[5].im);
free_blk_mat_double(blk_mx);
}
}
wsp->DD_used[i] = 0;
return;
}
}
fprintf(stderr,"Error: turnoff - unknown name '%s'\n",name);
exit(1);
}
if (sscanf(name,"jcoupling_%d_%d",&n1, &n2) == 2) {
if (n1 > n2) {
int dum;
dum = n1; n1 = n2; n2 = dum;
}
for (i=0; i<s->nJ;i++) {
if ( (wsp->J[i]->nuc[0] == n1) && (wsp->J[i]->nuc[1] == n2) ) {
if (wsp->J_used[i]) {
wsp->Nint_off++;
jptr = wsp->J[i];
if (fabs(jptr->iso) > TINY) {
/* MUTEX LOCK */
if (jptr->blk_Tiso == NULL) {
if (ss_issame(s->ss,n1,n2)) {
jptr->blk_Tiso = II(s,n1,n2);
} else {
jptr->blk_Tiso = IzIz_sqrt2by3(s,n1,n2);
blk_dm_muld(jptr->blk_Tiso,1.0/SQRT2BY3);
}
}
/* MUTEX UNLOCK */
blk_mx = create_blk_mat_double_copy(wsp->Hiso_off);
blk_dm_change_basis(blk_mx, jptr->blk_Tiso, s);
blk_dm_multod(wsp->Hiso_off,blk_mx,jptr->iso);
free_blk_mat_double(blk_mx);
}
if ( (fabs(jptr->delta) > TINY) && s->Hassembly) {
/* MUTEX LOCK */
if (jptr->blk_T == NULL) {
if (ss_issame(s->ss,n1,n2)) {
jptr->blk_T = T20(s,n1,n2);
} else {
jptr->blk_T = IzIz_sqrt2by3(s,n1,n2);
}
}
/* MUTEX UNLOCK */
blk_mx = create_blk_mat_double_copy(wsp->HQ_off[0]);
blk_dm_change_basis(blk_mx, jptr->blk_T, s);
blk_dm_multod(wsp->HQ_off[0],blk_mx,jptr->Rmol[3].re);
blk_dm_multod(wsp->HQ_off[1],blk_mx,jptr->Rmol[4].re);
blk_dm_multod(wsp->HQ_off[2],blk_mx,jptr->Rmol[4].im);
blk_dm_multod(wsp->HQ_off[3],blk_mx,jptr->Rmol[5].re);
blk_dm_multod(wsp->HQ_off[4],blk_mx,jptr->Rmol[5].im);
free_blk_mat_double(blk_mx);
}
}
wsp->J_used[i] = 0;
return;
}
}
fprintf(stderr,"Error: turnoff - unknown name '%s'\n",name);
exit(1);
}
if (sscanf(name,"gtensor_%d",&n1) == 1) {
Gtensor *gptr;
for (i=0; i<s->nG;i++) {
if (wsp->G[i]->nuc == n1) {
if (wsp->G_used[i]) {
gptr = wsp->G[i];
if (gptr->T == NULL) {
/* MUTEX LOCK */
gptr->T = Iz_ham(s,n1);
/* MUTEX UNLOCK */
}
wsp->Nint_off++;
mx = dm_change_basis_2(gptr->T,wsp->Hiso->basis,s);
if (fabs(gptr->iso)>TINY) blk_dm_multod_diag(wsp->Hiso_off,mx,gptr->iso);
if (s->Hassembly && (fabs(gptr->delta)>TINY)) {
blk_dm_multod_diag(wsp->HQ_off[0],mx,gptr->Rmol[3].re);
blk_dm_multod_diag(wsp->HQ_off[1],mx,gptr->Rmol[4].re);
blk_dm_multod_diag(wsp->HQ_off[2],mx,gptr->Rmol[4].im);
blk_dm_multod_diag(wsp->HQ_off[3],mx,gptr->Rmol[5].re);
blk_dm_multod_diag(wsp->HQ_off[4],mx,gptr->Rmol[5].im);
}
free_double_matrix(mx);
}
wsp->G_used[i] = 0;
return;
}
}
fprintf(stderr,"Error: turnoff - unknown name '%s'\n",name);
exit(1);
}
if (sscanf(name,"hyperfine_%d_%d",&n1, &n2) == 2) {
i = hyperfine_exist(s,n1,n2); // returns index, if not found then i=-1
if ( i >= 0 ) {
if (wsp->HF_used[i]) {
wsp->Nint_off++;
Hyperfine *hfptr = wsp->HF[i];
if (fabs(hfptr->iso) > TINY) {
/* MUTEX LOCK */
if (hfptr->blk_Tiso == NULL) {
hfptr->blk_Tiso = IzIz_sqrt2by3(s,n1,n2);
blk_dm_muld(hfptr->blk_Tiso,1.0/SQRT2BY3);
}
/* MUTEX UNLOCK */
blk_mx = create_blk_mat_double_copy(wsp->Hiso_off);
blk_dm_change_basis(blk_mx, hfptr->blk_Tiso, s);
blk_dm_multod(wsp->Hiso_off,blk_mx,hfptr->iso);
free_blk_mat_double(blk_mx);
}
if ( (fabs(hfptr->delta) > TINY) && s->Hassembly) {
/* MUTEX LOCK */
if (hfptr->blk_T == NULL) {
hfptr->blk_T = IzIz_sqrt2by3(s,n1,n2);
}
/* MUTEX UNLOCK */
blk_mx = create_blk_mat_double_copy(wsp->HQ_off[0]);
blk_dm_change_basis(blk_mx, hfptr->blk_T, s);
blk_dm_multod(wsp->HQ_off[0],blk_mx,hfptr->Rmol[3].re);
blk_dm_multod(wsp->HQ_off[1],blk_mx,hfptr->Rmol[4].re);
blk_dm_multod(wsp->HQ_off[2],blk_mx,hfptr->Rmol[4].im);
blk_dm_multod(wsp->HQ_off[3],blk_mx,hfptr->Rmol[5].re);
blk_dm_multod(wsp->HQ_off[4],blk_mx,hfptr->Rmol[5].im);
free_blk_mat_double(blk_mx);
}
}
wsp->HF_used[i] = 0;
return;
}
fprintf(stderr,"Error: turnoff - unknown name '%s'\n",name);
exit(1);
}
fprintf(stderr,"error: turnoff: unknown interaction name '%s'\n",name);
exit(1);
}
void clear_int_off(Sim_info *sim, Sim_wsp *wsp)
{
int j;
if (wsp->Hiso_off) {
free_blk_mat_double(wsp->Hiso_off);
wsp->Hiso_off = NULL;
}
if (sim->Hassembly) {
for (j=0; j<5; j++) {
if (wsp->HQ_off[j]) {
free_blk_mat_double(wsp->HQ_off[j]);
wsp->HQ_off[j] = NULL;
}
}
}
wsp->Nint_off = 0;
}
void ham_turnon(Sim_info *s, Sim_wsp *wsp,char* name)
{
int n1,n2,i,j;
mat_double *mx;
blk_mat_double *blk_mx;
if (!strcmp(name,"all")) {
for (i=0; i<s->nCS; i++) wsp->CS_used[i] = 1;
for (i=0; i<s->nDD; i++) wsp->DD_used[i] = 1;
for (i=0; i<s->nQ; i++) wsp->Q_used[i] = 1;
for (i=0; i<s->nJ; i++) wsp->J_used[i] = 1;
for (i=0; i<s->nG; i++) wsp->G_used[i] = 1;
for (i=0; i<s->nHF; i++) wsp->HF_used[i] = 1;
clear_int_off(s,wsp);
return;
}
if (sscanf(name,"shift_%d",&n1) == 1) {
for (i=0; i<s->nCS;i++) {
if (s->CS[i]->nuc == n1) {
if (!(wsp->CS_used[i])) {
Shift *csptr;
csptr = wsp->CS[i];
assert(csptr->T);
if (--(wsp->Nint_off) > 0) {
// odecist
mx = dm_change_basis_2(csptr->T,wsp->Hiso_off->basis,s);
if (fabs(csptr->iso)>TINY) {
assert(wsp->Hiso_off);
blk_dm_multod_diag(wsp->Hiso_off,mx,-csptr->iso);
}
if (s->Hassembly && fabs(csptr->delta)>TINY) {
for (j=0; j<5; j++) {
assert(wsp->HQ_off[j]);
}
blk_dm_multod_diag(wsp->HQ_off[0],mx,-csptr->Rmol[3].re);
blk_dm_multod_diag(wsp->HQ_off[1],mx,-csptr->Rmol[4].re);
blk_dm_multod_diag(wsp->HQ_off[2],mx,-csptr->Rmol[4].im);
blk_dm_multod_diag(wsp->HQ_off[3],mx,-csptr->Rmol[5].re);
blk_dm_multod_diag(wsp->HQ_off[4],mx,-csptr->Rmol[5].im);
}
free_double_matrix(mx);
} else {
// zrusit
clear_int_off(s,wsp);
}
}
wsp->CS_used[i] = 1;
return;
}
}
fprintf(stderr,"Error: turnon - unknown name '%s'\n",name);
exit(1);
}
if (sscanf(name,"quadrupole_%d",&n1) == 1) {
for (i=0; i<s->nQ;i++) {
if (s->Q[i]->nuc == n1) {
if (!(wsp->Q_used[i])) {
Quadrupole *qptr = wsp->Q[i];
assert(qptr->T);
if (--(wsp->Nint_off) > 0) {
if (s->Hassembly) {
for (j=0; j<5; j++) {
assert(wsp->HQ_off[j]);
}
mx = dm_change_basis_2(qptr->T,wsp->HQ_off[0]->basis,s);
blk_dm_multod_diag(wsp->HQ_off[0],mx,-qptr->Rmol[3].re);
blk_dm_multod_diag(wsp->HQ_off[1],mx,-qptr->Rmol[4].re);
blk_dm_multod_diag(wsp->HQ_off[2],mx,-qptr->Rmol[4].im);
blk_dm_multod_diag(wsp->HQ_off[3],mx,-qptr->Rmol[5].re);
blk_dm_multod_diag(wsp->HQ_off[4],mx,-qptr->Rmol[5].im);
free_double_matrix(mx);
}
} else {
clear_int_off(s,wsp);
}
}
wsp->Q_used[i] = 1;
return;
}
}
fprintf(stderr,"Error: turnon - unknown name '%s'\n",name);
exit(1);
}
if (sscanf(name,"dipole_%d_%d",&n1, &n2) == 2) {
if (n1 > n2) {
int dum;
dum = n1; n1 = n2; n2 = dum;
}
for (i=0; i<s->nDD;i++) {
if ( (s->DD[i]->nuc[0] == n1) && (s->DD[i]->nuc[1] == n2) ) {
if (!(wsp->DD_used[i])) {
Dipole *ddptr = wsp->DD[i];
assert(ddptr->blk_T);
if (--(wsp->Nint_off) > 0) {
if (s->Hassembly) {
for (j=0; j<5; j++) {
assert(wsp->HQ_off[j]);
}
blk_mx = create_blk_mat_double_copy(wsp->HQ_off[0]);
blk_dm_change_basis(blk_mx, ddptr->blk_T,s);
blk_dm_multod(wsp->HQ_off[0],blk_mx,-ddptr->Rmol[3].re);
blk_dm_multod(wsp->HQ_off[1],blk_mx,-ddptr->Rmol[4].re);
blk_dm_multod(wsp->HQ_off[2],blk_mx,-ddptr->Rmol[4].im);
blk_dm_multod(wsp->HQ_off[3],blk_mx,-ddptr->Rmol[5].re);
blk_dm_multod(wsp->HQ_off[4],blk_mx,-ddptr->Rmol[5].im);
free_blk_mat_double(blk_mx);
}
} else {
clear_int_off(s,wsp);
}
}
wsp->DD_used[i] = 1;
return;
}
}
fprintf(stderr,"Error: turnon - unknown name '%s'\n",name);
exit(1);
}
if (sscanf(name,"jcoupling_%d_%d",&n1, &n2) == 2) {
if (n1 > n2) {
int dum;
dum = n1; n1 = n2; n2 = dum;
}
for (i=0; i<s->nJ;i++) {
if ( (s->J[i]->nuc[0] == n1) && (s->J[i]->nuc[1] == n2) ) {
Jcoupling *jptr;
if (!(wsp->J_used[i])) {
jptr = wsp->J[i];
if (--(wsp->Nint_off) > 0) {
// odecist
if (fabs(jptr->iso)>TINY) {
assert(jptr->blk_Tiso && wsp->Hiso_off);
blk_mx = create_blk_mat_double_copy(wsp->Hiso_off);
blk_dm_change_basis(blk_mx, jptr->blk_Tiso,s);
blk_dm_multod(wsp->Hiso_off,blk_mx,-jptr->iso);
free_blk_mat_double(blk_mx);
}
if (s->Hassembly && fabs(jptr->delta)>TINY) {
assert(jptr->blk_T);
for (j=0; j<5; j++) {
assert(wsp->HQ_off[j]);
}
blk_mx = create_blk_mat_double_copy(wsp->HQ_off[0]);
blk_dm_change_basis(blk_mx, jptr->blk_T,s);
blk_dm_multod(wsp->HQ_off[0],blk_mx,-jptr->Rmol[3].re);
blk_dm_multod(wsp->HQ_off[1],blk_mx,-jptr->Rmol[4].re);
blk_dm_multod(wsp->HQ_off[2],blk_mx,-jptr->Rmol[4].im);
blk_dm_multod(wsp->HQ_off[3],blk_mx,-jptr->Rmol[5].re);
blk_dm_multod(wsp->HQ_off[4],blk_mx,-jptr->Rmol[5].im);
free_blk_mat_double(blk_mx);
}
} else {
// zrusit
clear_int_off(s,wsp);
}
}
wsp->J_used[i] = 1;
return;
}
}
fprintf(stderr,"Error: turnon - unknown name '%s'\n",name);
exit(1);
}
if (sscanf(name,"gtensor_%d",&n1) == 1) {
i = gtensor_exist(s,n1);
if (i >= 0) {
if (!(wsp->CS_used[i])) {
Gtensor *gptr;
gptr = wsp->G[i];
assert(gptr->T);
if (--(wsp->Nint_off) > 0) {
// odecist
mx = dm_change_basis_2(gptr->T,wsp->Hiso_off->basis,s);
if (fabs(gptr->iso)>TINY) {
assert(wsp->Hiso_off);
blk_dm_multod_diag(wsp->Hiso_off,mx,-gptr->iso);
}
if (s->Hassembly && fabs(gptr->delta)>TINY) {
for (j=0; j<5; j++) {
assert(wsp->HQ_off[j]);
}
blk_dm_multod_diag(wsp->HQ_off[0],mx,-gptr->Rmol[3].re);
blk_dm_multod_diag(wsp->HQ_off[1],mx,-gptr->Rmol[4].re);
blk_dm_multod_diag(wsp->HQ_off[2],mx,-gptr->Rmol[4].im);
blk_dm_multod_diag(wsp->HQ_off[3],mx,-gptr->Rmol[5].re);
blk_dm_multod_diag(wsp->HQ_off[4],mx,-gptr->Rmol[5].im);
}
free_double_matrix(mx);
} else {
// zrusit
clear_int_off(s,wsp);
}
}
wsp->G_used[i] = 1;
return;
}
fprintf(stderr,"Error: turnon - unknown name '%s'\n",name);
exit(1);
}
if (sscanf(name,"hyperfine_%d_%d",&n1, &n2) == 2) {
i = hyperfine_exist(s,n1,n2);
if ( i >= 0 ) {
Hyperfine *hfptr;
if (!(wsp->HF_used[i])) {
hfptr = wsp->HF[i];
if (--(wsp->Nint_off) > 0) {
// odecist
if (fabs(hfptr->iso)>TINY) {
assert(hfptr->blk_Tiso && wsp->Hiso_off);
blk_mx = create_blk_mat_double_copy(wsp->Hiso_off);
blk_dm_change_basis(blk_mx, hfptr->blk_Tiso,s);
blk_dm_multod(wsp->Hiso_off,blk_mx,-hfptr->iso);
free_blk_mat_double(blk_mx);
}
if (s->Hassembly && fabs(hfptr->delta)>TINY) {
assert(hfptr->blk_T);
for (j=0; j<5; j++) {
assert(wsp->HQ_off[j]);
}
blk_mx = create_blk_mat_double_copy(wsp->HQ_off[0]);
blk_dm_change_basis(blk_mx, hfptr->blk_T,s);
blk_dm_multod(wsp->HQ_off[0],blk_mx,-hfptr->Rmol[3].re);
blk_dm_multod(wsp->HQ_off[1],blk_mx,-hfptr->Rmol[4].re);
blk_dm_multod(wsp->HQ_off[2],blk_mx,-hfptr->Rmol[4].im);
blk_dm_multod(wsp->HQ_off[3],blk_mx,-hfptr->Rmol[5].re);
blk_dm_multod(wsp->HQ_off[4],blk_mx,-hfptr->Rmol[5].im);
free_blk_mat_double(blk_mx);
}
} else {
// zrusit
clear_int_off(s,wsp);
}
}
wsp->HF_used[i] = 1;
return;
}
fprintf(stderr,"Error: turnon - unknown name '%s'\n",name);
exit(1);
}
fprintf(stderr,"error: turnon: unknown interaction name '%s'\n",name);
exit(1);
}
/* rotation MOL (=CRY) --> ROT */
void ham_rotate(Sim_info *s, Sim_wsp *wsp)
{
int i;
mat_complx *d2;
//DEBUGPRINT("ham_rotate point 1\n");
/* This procedure is called outside the pulse sequence and
must therefore be performed even if the interactions are turned off. */
d2 = wigner2(wsp->cryst.alpha,wsp->cryst.beta,wsp->cryst.gamma);
if (s->Hassembly) {
if (wsp->Dmol_rot) free_complx_matrix(wsp->Dmol_rot);
wsp->Dmol_rot = d2;
for (i=0; i<s->nQ; i++) wig2rot(wsp->Q_Rrot[i],wsp->Q[i]->Rmol,d2);
for (i=0; i<s->nMIX; i++) {
if (s->MIX[i]->type == 1) {
wig2rot(wsp->CS_Rrot[s->MIX[i]->idx],wsp->CS[s->MIX[i]->idx]->Rmol,d2);
} else {
wig2rot(wsp->DD_Rrot[s->MIX[i]->idx],wsp->DD[s->MIX[i]->idx]->Rmol,d2);
}
}
// I do this because I need Rrot for terms T2+-1 that are not included in HQ[]
for (i=0; i<s->nHF; i++) {
if (wsp->HF_Rrot[i] != NULL) wig2rot(wsp->HF_Rrot[i],wsp->HF[i]->Rmol,d2);
}
} else {
for (i=0; i<s->nCS; i++) {
//DEBUGPRINT(" i = %d, w_iso = %f\n",i,s->CS[i]->iso);
if (wsp->CS_Rrot[i] != NULL) wig2rot(wsp->CS_Rrot[i],wsp->CS[i]->Rmol,d2);
}
//DEBUGPRINT("ham_rotate point 3 nDD=%d\n",s->nDD);
for (i=0; i<s->nDD; i++) wig2rot(wsp->DD_Rrot[i],wsp->DD[i]->Rmol,d2);
//DEBUGPRINT("ham_rotate point 4 nQ=%d\n",s->nQ);
for (i=0; i<s->nQ; i++) wig2rot(wsp->Q_Rrot[i],wsp->Q[i]->Rmol,d2);
//DEBUGPRINT("ham_rotate point 5 nJ=%d\n",s->nJ);
for (i=0; i<s->nJ; i++) {
if (wsp->J_Rrot[i] != NULL) wig2rot(wsp->J_Rrot[i],wsp->J[i]->Rmol,d2);
}
//DEBUGPRINT("ham_rotate point 6\n");
for (i=0; i<s->nG; i++) {
if (wsp->G_Rrot[i] != NULL) wig2rot(wsp->G_Rrot[i],wsp->G[i]->Rmol,d2);
}
//DEBUGPRINT("ham_rotate point 7\n");
for (i=0; i<s->nHF; i++) {
if (wsp->HF_Rrot[i] != NULL) wig2rot(wsp->HF_Rrot[i],wsp->HF[i]->Rmol,d2);
}
//DEBUGPRINT("ham_rotate point 8\n");
free_complx_matrix(d2);
}
}
void ham_hamilton_labframe(Sim_info *s, Sim_wsp *wsp)
{
int i, q, sgn;
mat_complx *d2 = wigner2(s->wr*wsp->t*1.0e-6*RAD2DEG+wsp->gamma_add,wsp->brl,0.0);
mat_complx *ham = wsp->Hlab;
cm_zero(ham);
assert(wsp->Hiso->Nblocks == 1);
cm_multocr(ham,wsp->Hiso->m,Complx(1.0,0));
if (wsp->Nint_off) {
assert(wsp->Hiso_off);
cm_multocr(ham,wsp->Hiso_off->m,Complx(-1.0,0));
}
for (i=0; i<s->nCS; i++) {
if (!wsp->CS_used[i] || wsp->CS_Rrot[i] == NULL) continue;
wig2rot(wsp->CS_Rlab[i],wsp->CS_Rrot[i],d2);
sgn = -1;
for (q=1; q<4; q++) { // T2-2 and T22 are zero for CSA
complx z = wsp->CS_Rlab[i][5-q];
z.re *= sgn; z.im *= sgn;
cm_multocr(ham,s->CS[i]->T2q[q], z);
sgn *= -1;
}
}
for (i=0; i<s->nDD; i++) {
if (!wsp->DD_used[i]) continue;
wig2rot(wsp->DD_Rlab[i],wsp->DD_Rrot[i],d2);
sgn = 1;
for (q=0; q<5; q++) {
complx z = wsp->DD_Rlab[i][5-q];
z.re *= sgn; z.im *= sgn;
cm_multocr(ham,s->DD[i]->T2q[q], z);
sgn *= -1;
}
}
for (i=0; i<s->nJ; i++) {
if (!wsp->J_used[i] || wsp->J_Rrot[i] == NULL) continue;
wig2rot(wsp->J_Rlab[i],wsp->J_Rrot[i],d2);
sgn = 1;
for (q=0; q<5; q++) {
complx z = wsp->J_Rlab[i][5-q];
z.re *= sgn; z.im *= sgn;
cm_multocr(ham,s->J[i]->T2q[q], z);
sgn *= -1;
}
}
for (i=0; i<s->nQ; i++) {
if (!wsp->Q_used[i]) continue;
wig2rot(wsp->Q_Rlab[i], wsp->Q_Rrot[i], d2);
sgn = 1;
for (q=0; q<5; q++) {
complx z = wsp->Q_Rlab[i][5-q];
z.re *= sgn; z.im *= sgn;
cm_multocr(ham,s->Q[i]->T2q[q], z);
sgn *= -1;
}
}
for (i=0; i<s->nG; i++) {
fprintf(stderr,"Error: Gtensor not implemented in labframe");
exit(1);
}
for (i=0; i<s->nHF; i++) {
fprintf(stderr,"Error: Hyperfine not implemented in labframe");
exit(1);
}
}
/* this makes final rotation ROT->LAB and creates interaction Hamiltonian */
void ham_hamilton(Sim_info *s, Sim_wsp *wsp)
{
if (s->do_avg == 1) {
ham_hamilton_integrate(s,wsp,wsp->dtmax);
blk_dm_muld(wsp->ham_blk,1.0e6/wsp->dtmax);
return;
}
if (s->frame == LABFRAME) {
ham_hamilton_labframe(s,wsp);
return;
}
int i;
double dw;
complx *d20=NULL, cdw, zz;
mat_complx *d2=NULL;
//LARGE_INTEGER tv1, tv2, tickpsec;
//QueryPerformanceFrequency(&tickpsec);
//QueryPerformanceCounter(&tv1);
blk_dm_zero(wsp->ham_blk);
if (s->dor == 1) {
mat_complx *md1, *md2;
md1 = wigner2(s->wr1*wsp->t*1.0e-6*RAD2DEG+wsp->gamma_add,s->brl1,0.0);
md2 = wigner2(s->wr2*wsp->t*1.0e-6*RAD2DEG,s->brl2,0.0);
d2 = cm_mul(md1,md2);
d20 = complx_vector(5);
for (i=1;i<=5;i++) d20[i] = cm_getelem(d2,i,3);
free_complx_matrix(md1);
free_complx_matrix(md2);
} else {
d20 = wigner20(s->wr*wsp->t*1.0e-6*RAD2DEG+wsp->gamma_add,wsp->brl);
if ( (s->nQ != 0) || (s->nHF != 0) ) d2 = wigner2(s->wr*wsp->t*1.0e-6*RAD2DEG+wsp->gamma_add,wsp->brl,0.0);
}
blk_dm_multod(wsp->ham_blk,wsp->Hiso,1.0);
if (wsp->Nint_off) {
assert(wsp->Hiso_off);
blk_dm_multod(wsp->ham_blk,wsp->Hiso_off,-1.0);
}
if (s->Hassembly) {
complx res[6];
wig2rot_t(res,d20,wsp->Dmol_rot);
blk_dm_multod(wsp->ham_blk,wsp->HQ[0],res[3].re);
blk_dm_multod(wsp->ham_blk,wsp->HQ[1],2.0*res[4].re);
blk_dm_multod(wsp->ham_blk,wsp->HQ[2],-2.0*res[4].im);
blk_dm_multod(wsp->ham_blk,wsp->HQ[3],2.0*res[5].re);
blk_dm_multod(wsp->ham_blk,wsp->HQ[4],-2.0*res[5].im);
if (wsp->Nint_off) {
blk_dm_multod(wsp->ham_blk,wsp->HQ_off[0],-res[3].re);
blk_dm_multod(wsp->ham_blk,wsp->HQ_off[1],-2.0*res[4].re);
blk_dm_multod(wsp->ham_blk,wsp->HQ_off[2],2.0*res[4].im);
blk_dm_multod(wsp->ham_blk,wsp->HQ_off[3],-2.0*res[5].re);
blk_dm_multod(wsp->ham_blk,wsp->HQ_off[4],2.0*res[5].im);
}
// but we miss T2+-1 terms of Hyperfine interaction
} else {
for (i=0; i<s->nCS; i++) {
if (!wsp->CS_used[i] || wsp->CS_Rrot[i] == NULL) continue;
dw = wig20rot(wsp->CS_Rrot[i],d20);
//DEBUGPRINT("ham_hamilton: adding ANISO shift %d (dw=%f)\n",i,dw);
if (fabs(dw) > TINY) blk_dm_multod_diag(wsp->ham_blk,wsp->CS[i]->T,dw);
}
for (i=0; i<s->nDD; i++) {
if (!wsp->DD_used[i]) continue;
dw = wig20rot(wsp->DD_Rrot[i],d20);
//DEBUGPRINT("ham_hamilton: adding dipole %d\n",i);
if (fabs(dw) > TINY) blk_dm_multod(wsp->ham_blk,wsp->DD[i]->blk_T,dw);
}
for (i=0; i<s->nJ; i++) {
//if (!wsp->J_used[i] || s->J[i]->blk_T == NULL) continue;
if (!wsp->J_used[i] || wsp->J_Rrot[i] == NULL) continue;
dw = wig20rot(wsp->J_Rrot[i],d20);
//DEBUGPRINT("ham_hamilton: adding ANISO Jcoupling %d",i);
//DEBUGPRINT("(matdim=%d,",s->J[i]->T->row);
//DEBUGPRINT("Janiso=%f)\n",dw);
if (fabs(dw) > TINY) blk_dm_multod(wsp->ham_blk,wsp->J[i]->blk_T,dw);
}
for (i=0; i<s->nG; i++) {
if (!wsp->G_used[i] || wsp->G_Rrot[i] == NULL) continue;
dw = wig20rot(wsp->G_Rrot[i],d20);
//DEBUGPRINT("ham_hamilton: adding ANISO gtensor %d (dw=%f)\n",i,dw);
if (fabs(dw) > TINY) blk_dm_multod_diag(wsp->ham_blk,wsp->G[i]->T,dw);
}
}
/* quadrupoles are special */
for (i=0; i<s->nQ; i++) {
if (!wsp->Q_used[i]) continue;
wig2rot(wsp->Q_Rlab[i], wsp->Q_Rrot[i], d2);
if (!s->Hassembly) {
dw = wsp->Q_Rlab[i][3].re;
//DEBUGPRINT("ham_hamilton: adding quad %d order 1\n",i);
if (fabs(dw) > TINY) blk_dm_multod_diag(wsp->ham_blk,wsp->Q[i]->T,dw);
}
if (s->Q[i]->order > 1) {
cdw = Cmul(wsp->Q_Rlab[i][1],wsp->Q_Rlab[i][5]);
cdw.re /= 2.0*wsp->Q[i]->w0; cdw.im /= 2.0*wsp->Q[i]->w0;
assert(fabs(cdw.im) < TINY);
if (fabs(cdw.re) > TINY) blk_dm_multod_diag(wsp->ham_blk,wsp->QTa[i],cdw.re);
cdw = Cmul(wsp->Q_Rlab[i][2],wsp->Q_Rlab[i][4]);
cdw.re /= 2.0*wsp->Q[i]->w0; cdw.im /= 2.0*wsp->Q[i]->w0;
assert(fabs(cdw.im) < TINY);
if (fabs(cdw.re) > TINY) blk_dm_multod_diag(wsp->ham_blk,wsp->QTb[i],cdw.re);
}
if (s->Q[i]->order == 3) {
dw = (wsp->Q[i]->w0)*(wsp->Q[i]->w0);
cdw = Cmul(wsp->Q_Rlab[i][1],wsp->Q_Rlab[i][5]);
cdw = Cmul(cdw,wsp->Q_Rlab[i][3]);
blk_dm_multod_diag(wsp->ham_blk,wsp->QT3b[i],cdw.re/(4*dw));
cdw = Cmul(wsp->Q_Rlab[i][4],wsp->Q_Rlab[i][4]);
cdw = Cmul(cdw,wsp->Q_Rlab[i][1]);
zz = Cmul(wsp->Q_Rlab[i][2],wsp->Q_Rlab[i][2]);
zz = Cmul(zz,wsp->Q_Rlab[i][5]);
blk_dm_multod_diag(wsp->ham_blk,wsp->QT3c[i],(cdw.re+zz.re)/dw);
cdw = Cmul(wsp->Q_Rlab[i][2],wsp->Q_Rlab[i][4]);
cdw = Cmul(cdw,wsp->Q_Rlab[i][3]);
blk_dm_multod_diag(wsp->ham_blk,wsp->QT3a[i],cdw.re/dw);
}
}
/* mixing terms are special as well */
for (i=0; i<s->nMIX; i++) {
assert(d2 != NULL);
int j1 = s->MIX[i]->qidx;
if (!wsp->Q_used[j1]) continue;
int j2 = s->MIX[i]->idx;
if (s->MIX[i]->type == 1) {
/* Q-CSA */
wig2rot(wsp->CS_Rlab[j2], wsp->CS_Rrot[j2], d2);
cdw = Cmul(wsp->Q_Rlab[j1][2],wsp->CS_Rlab[j2][4]);
cdw = Cadd(cdw, Cmul(wsp->Q_Rlab[j1][4],wsp->CS_Rlab[j2][2]));
blk_dm_multod_diag(wsp->ham_blk, wsp->MT[i], cdw.re/2.0/wsp->Q[j1]->w0);
} else {
/* Q-DD */
wig2rot(wsp->DD_Rlab[j2], wsp->DD_Rrot[j2], d2);
cdw = Cmul(wsp->Q_Rlab[j1][2],wsp->DD_Rlab[j2][4]);
cdw = Cadd(cdw, Cmul(wsp->Q_Rlab[j1][4],wsp->DD_Rlab[j2][2]));
//printf("vystup_hetero: (%g, %g)\n",cdw.re, cdw.im);
//assert( fabs(cdw.im) < TINY );
blk_dm_multod_diag(wsp->ham_blk, wsp->MT[i], -cdw.re/2.0/wsp->Q[j1]->w0);
if (wsp->MTa[i] != NULL) {
cdw = Cmul(wsp->Q_Rlab[j1][2],wsp->DD_Rlab[j2][4]);
cdw = Cadd(cdw, Cmul(wsp->Q_Rlab[j1][1],wsp->DD_Rlab[j2][5]));
printf("vystup_homo1: (%g, %g)\n",cdw.re, cdw.im);
assert( fabs(cdw.im) < TINY);
blk_dm_multod(wsp->ham_blk, wsp->MTa[i], cdw.re/4.0/wsp->Q[j1]->w0);
cdw = Cmul(wsp->Q_Rlab[j1][4],wsp->DD_Rlab[j2][2]);
cdw = Cadd(cdw, Cmul(wsp->Q_Rlab[j1][5],wsp->DD_Rlab[j2][1]));
printf("vystup_homo2: (%g, %g)\n",cdw.re, cdw.im);
assert( fabs(cdw.im) < TINY);
blk_dm_multod(wsp->ham_blk, wsp->MTb[i], cdw.re/4.0/wsp->Q[j1]->w0);
}
}
}
/* Hyperfine terms are special as well */
for (i=0; i<s->nHF; i++) {
if (!wsp->HF_used[i] || wsp->HF_Rrot[i] == NULL) continue;
assert(s->frame == DNPFRAME);
if (wsp->Hcplx == NULL) {
wsp->Hcplx = create_blk_mat_complx_copy2(wsp->ham_blk);
blk_cm_zero(wsp->Hcplx);
}
if (!s->Hassembly) { // T20 term
dw = wig20rot(wsp->HF_Rrot[i],d20);
//DEBUGPRINT("ham_hamilton: adding ANISO hyperfine %d (dw=%f)\n",i,dw);
if (fabs(dw) > TINY) blk_dm_multod(wsp->ham_blk,wsp->HF[i]->blk_T,dw);