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subspace.c
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1891 lines (1565 loc) · 76.5 KB
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//
// subspace.c
// libmsym
//
// Created by Marcus Johansson on 28/05/15.
// Copyright (c) 2014 Marcus Johansson.
//
// Distributed under the MIT License ( See LICENSE file or copy at http://opensource.org/licenses/MIT )
//
#include <stdlib.h>
#include <math.h>
#include <string.h>
#include <float.h>
#include "msym.h"
#include "linalg.h"
#include "subspace.h"
#include "permutation.h"
#include "rsh.h"
#include "debug.h"
#define SQR(x) ((x)*(x))
#define PARTNER_THRESHOLD 1.0e-6
msym_error_t projectLinearlyIndependent(int dim, int vdim, double v[vdim][dim], int udim, double u[udim][dim], msym_thresholds_t *thresholds, double cmem[dim], double mem[dim][dim], double o[dim][dim], int *oirl);
void decomposeSubRepresentation(msym_point_group_t *pg, const msym_subgroup_t **rsg, double (*sgc)[5][pg->order], int span[pg->ct->d], int (*sgd)[5]){
msym_character_table_t *ct = pg->ct;
msym_symmetry_operation_t *sops = pg->sops;
int sopsl = pg->order;
int icosahedral = MSYM_POINT_GROUP_TYPE_I == pg->type || MSYM_POINT_GROUP_TYPE_Ih == pg->type;
double (*ctable)[ct->d] = ct->table;
memset(sgd, 0, ct->d*sizeof(*sgd));
for(int ck = 0;ck < ct->d;ck++){
for(int sk = 0;sk < ct->d;sk++){
if(NULL == rsg[sk]) continue;
int irrepd = ct->s[sk].d;
if(!(icosahedral && irrepd == 5)){
for(int d = 0; d < irrepd;d++){
double prod = 0;
for(int s = 0; s < sopsl;s++){
prod += sgc[sk][d][s]*ctable[ck][sops[s].cla];
}
//printf("decomposition of irrep %s into subdimension %d irrep %d = %lf\n",ct->s[ck].name, d, sk, prod/rsg[sk]->order);
sgd[sk][d] += (int) round(span[ck]*prod/rsg[sk]->order);
}
} else {
int o = rsg[sk]->order;
int order[] = {o,o,o,2,2};
int dim[] = {1,2,2,1,1};
for(int d = 0; d < irrepd;d++){
double prod = 0;
for(int s = 0; s < sopsl;s++){
prod += dim[d]*sgc[sk][d][s]*ctable[ck][sops[s].cla];
}
//printf("decomposition of irrep %s into subdimension %d irrep %d = %lf\n",ct->s[ck].name, d, sk, prod/order[d]);
sgd[sk][d] += (int) round(span[ck]*prod/order[d]);
}
}
}
}
}
msym_error_t generateBasisRepresentations(int n, int sopsl, msym_symmetry_operation_t sops[sopsl], int lmax, rsh_representations_t *lrsh){
msym_error_t ret = MSYM_SUCCESS;
for(int l = 0;l <= lmax;l++){
int d = 2*l+1;
lrsh[l].d = d;
lrsh[l].t = malloc(sizeof(double[n][d][d]));
}
if(MSYM_SUCCESS != (ret = generateRSHRepresentations(sopsl, sops, lmax, lrsh))) goto err;
return ret;
err:
for(int l = 0;l <= lmax;l++){
free(lrsh[l].t);
lrsh[l].t = NULL;
lrsh[l].d = 0;
}
return ret;
}
msym_error_t generateProjectionOperator(int d, int sopsl, double c[sopsl], msym_permutation_t perm[sopsl], int ld, double (*lsops)[ld][ld], double proj[perm->p_length*ld][perm->p_length*ld]){
msym_error_t ret = MSYM_SUCCESS;
int pd = perm->p_length;
memset(proj,0,sizeof(double[pd*ld][pd*ld]));
for(int s = 0;s < sopsl;s++){
if(c[s] == 0) continue;
for(int pi = 0, po = 0;pi < pd;pi++, po += ld){
int pr = perm[s].p[pi]*ld;
for(int li = 0;li < ld;li++){
int r = pr + li;
for(int lj = 0;lj < ld;lj++){
proj[r][po+lj] += lsops[s][li][lj]*c[s];
}
}
}
}
mlscale(((double)d)/sopsl, pd*ld, proj, proj);
return ret;
}
msym_error_t generatePermutationSubspaces(msym_point_group_t *pg, msym_permutation_t perm[pg->order], int span[pg->ct->d], msym_thresholds_t *thresholds, double pmem[4][perm->p_length][perm->p_length], double (**pss)[pg->ct->d], double ss[perm->p_length][perm->p_length]){
msym_error_t ret = MSYM_SUCCESS;
int dim = perm->p_length, sopsl = pg->order;
msym_character_table_t *ct = pg->ct;
msym_symmetry_operation_t *sops = pg->sops;
double (*ctable)[ct->d] = ct->table;
double (*proj)[dim] = pmem[0];
memset(ss, 0, dim*sizeof(*ss));
memset(pss, 0, ct->d*sizeof(*pss));
for(int k = 0, oirl = 0, nirl = 0;k < ct->d;k++, oirl = nirl){
int irrepd = ct->s[k].d, vspan = irrepd*span[k];
if(vspan == 0) continue;
memset(proj,0,dim*sizeof(*proj));
for(int s = 0;s < sopsl;s++){
double c = ctable[k][sops[s].cla];
if(c == 0) continue;
for(int i = 0;i < dim;i++){
proj[perm[s].p[i]][i] += c;
}
}
nirl = mgs2(dim, vspan,proj, ss, oirl, thresholds->orthogonalization);
if(nirl - oirl != vspan){
debug_printTransform(dim, dim, ss);
ret = MSYM_SUBSPACE_ERROR;
msymSetErrorDetails("Orthogonal permutation subspace of dimension (%d) inconsistent with span (%d) in %s",nirl - oirl,vspan,ct->s[k].name);
goto err;
}
pss[k] = &ss[oirl];
}
//for(int i = 0; i < dim;i++) vlnorm(dim, ss[i]);
err:
return ret;
}
msym_error_t generateSubspaces(msym_point_group_t *pg, msym_permutation_t perm[pg->order], int ld, double (*lrsops)[ld][ld], int span[pg->ct->d], double (*sgc)[5][pg->order], int (*sgd)[5], msym_thresholds_t *thresholds, double cmem[pg->order], double pmem[4][perm->p_length*ld][perm->p_length*ld], double (*(*pss)[5])[pg->ct->d], double ss[perm->p_length*ld][perm->p_length*ld]){
msym_error_t ret = MSYM_SUCCESS;
int pd = perm->p_length, dim = pd*ld;
msym_character_table_t *ct = pg->ct;
double (*ctable)[ct->d] = ct->table;
double (*proj)[dim] = pmem[0], (*sspg)[dim] = pmem[1], (*sssg)[dim] = pmem[2], (*mem)[dim] = pmem[3];
msym_symmetry_operation_t *sops = pg->sops;
int sopsl = pg->order;
int icosahedral = MSYM_POINT_GROUP_TYPE_I == pg->type || MSYM_POINT_GROUP_TYPE_Ih == pg->type;
memset(ss, 0, dim*sizeof(*ss));
memset(pss, 0, ct->d*sizeof(*pss));
for(int k = 0, oirl = 0, nirl = 0;k < ct->d;k++, oirl = nirl){
int irrepd = ct->s[k].d, pgvspan = irrepd*span[k];
if(pgvspan == 0) continue;
for(int s = 0;s < pg->order;s++) cmem[s] = ctable[k][sops[s].cla];
if(MSYM_SUCCESS != (ret = generateProjectionOperator(irrepd,sopsl,cmem,perm,ld,lrsops,proj))) goto err;
if(irrepd == 1){
nirl = mgs2(dim, pgvspan, proj, ss, oirl, thresholds->orthogonalization);
if(nirl - oirl != pgvspan){
debug_printTransform(dim, dim, ss);
ret = MSYM_SUBSPACE_ERROR;
msymSetErrorDetails("Orthogonal subspace of dimension (%d) inconsistent with span (%d) in %s",nirl - oirl,pgvspan,ct->s[k].name);
goto err;
}
pss[k][0] = &ss[oirl];
} else if(!(icosahedral && irrepd == 5)){
int pgnirl = mgs2(dim, pgvspan, proj, sspg, 0, thresholds->orthogonalization);
for(int d = 0; d < irrepd;d++,oirl = nirl){
if(MSYM_SUCCESS != (ret = generateProjectionOperator(1,sopsl,sgc[k][d],perm,ld,lrsops,proj))) goto err;
int sgnirl = mgs2(dim, sgd[k][d], proj, sssg, 0, thresholds->orthogonalization);
if(MSYM_SUCCESS != (ret = projectLinearlyIndependent(dim, pgnirl, sspg, sgnirl, sssg, thresholds, cmem, mem, ss, &nirl))) goto err;
if(nirl - oirl != span[k]){
ret = MSYM_SUBSPACE_ERROR;
msymSetErrorDetails("Orthogonal subsubspace of dimension (%d) inconsistent with span (%d) in %s",nirl - oirl,span[k],ct->s[k].name);
goto err;
}
pss[k][d] = &ss[oirl];
}
} else {
int idim[] = {1,2,2}, sdim[] = {3,4}, ssd = 0;
int pgnirl = mgs2(dim, pgvspan, proj, sspg, 0, thresholds->orthogonalization);
for(int d = 0; d < 3;d++,oirl = nirl){
if(MSYM_SUCCESS != (ret = generateProjectionOperator(idim[d],sopsl,sgc[k][d],perm,ld,lrsops,proj))) goto err;
int sgnirl = mgs2(dim, sgd[k][d], proj, sssg, 0, thresholds->orthogonalization);
int id = idim[d];
if(id > 1){
int n = 0;
if(MSYM_SUCCESS != (ret = projectLinearlyIndependent(dim, pgnirl, sspg, sgnirl, sssg, thresholds, cmem, mem, sssg, &n))) goto err;
sgnirl = n;
for(int sd = 0; sd < id;sd++,oirl = nirl){
int sid = sdim[sd];
if(MSYM_SUCCESS != (ret = generateProjectionOperator(1,sopsl,sgc[k][sid],perm,ld,lrsops,proj))) goto err;
// sspg, sssg and proj are taken, use mem, and take proj as mem after
int ignirl = mgs2(dim, sgd[k][sid], proj, mem, 0, thresholds->orthogonalization);
if(MSYM_SUCCESS != (ret = projectLinearlyIndependent(dim, sgnirl, sssg, ignirl, mem, thresholds, cmem, proj, ss, &nirl))) goto err;
if(nirl - oirl != span[k]){
debug_printTransform(sgnirl, dim, sssg);
ret = MSYM_SUBSPACE_ERROR;
msymSetErrorDetails("Orthogonal icosahedral subsubspace of dimension (%d) inconsistent with span (%d) in %s",nirl - oirl,span[k],ct->s[k].name);
goto err;
}
pss[k][ssd] = &ss[oirl];
ssd++;
}
} else {
if(MSYM_SUCCESS != (ret = projectLinearlyIndependent(dim, pgnirl, sspg, sgnirl, sssg, thresholds, cmem, mem, ss, &nirl))) goto err;
if(nirl - oirl != span[k]){
debug_printTransform(dim, dim, ss);
ret = MSYM_SUBSPACE_ERROR;
msymSetErrorDetails("Orthogonal icosahedral subspace of dimension (%d) inconsistent with span (%d) in %s",nirl - oirl,span[k],ct->s[k].name);
goto err;
}
pss[k][d] = &ss[oirl];
ssd++;
}
}
}
}
//for(int i = 0; i < dim;i++) vlnorm(dim, ss[i]);
err:
return ret;
}
msym_error_t generateSubspacesMatrix(msym_point_group_t *pg, msym_permutation_t perm[pg->order], int ld, double (*lrsops)[ld][ld], int span[pg->ct->d], double (*sgc)[5][pg->order], msym_thresholds_t *thresholds, double cmem[pg->order], double pmem[4][perm->p_length*ld][perm->p_length*ld], double (*(*pss)[5])[pg->ct->d], double ss[perm->p_length*ld][perm->p_length*ld]){
msym_error_t ret = MSYM_SUCCESS;
int pd = perm->p_length, dim = pd*ld;
msym_character_table_t *ct = pg->ct;
double (*ctable)[ct->d] = ct->table;
double (*projpg)[dim] = pmem[0], (*projsg)[dim] = pmem[1], (*projig)[dim] = pmem[2], (*mem)[dim] = pmem[3];
double trace = 0.0;
msym_symmetry_operation_t *sops = pg->sops;
int sopsl = pg->order;
int icosahedral = MSYM_POINT_GROUP_TYPE_I == pg->type || MSYM_POINT_GROUP_TYPE_Ih == pg->type;
memset(ss, 0, dim*sizeof(*ss));
memset(pss, 0, ct->d*sizeof(*pss));
for(int k = 0, oirl = 0, nirl = 0;k < ct->d;k++, oirl = nirl){
int irrepd = ct->s[k].d, pgvspan = irrepd*span[k];
if(pgvspan == 0) continue;
for(int s = 0;s < pg->order;s++) cmem[s] = ctable[k][sops[s].cla];
if(MSYM_SUCCESS != (ret = generateProjectionOperator(irrepd,sopsl,cmem,perm,ld,lrsops,projpg))) goto err;
if(irrepd == 1){
nirl = mgs2(dim, pgvspan, projpg, ss, oirl, thresholds->orthogonalization);
if(nirl - oirl != pgvspan){
debug_printTransform(dim, dim, ss);
ret = MSYM_SUBSPACE_ERROR;
msymSetErrorDetails("Orthogonal subspace of dimension (%d) inconsistent with span (%d) in %s",nirl - oirl,pgvspan,ct->s[k].name);
goto err;
}
pss[k][0] = &ss[oirl];
} else if(!(icosahedral && irrepd == 5)){
for(int d = 0; d < irrepd;d++,oirl = nirl){
if(MSYM_SUCCESS != (ret = generateProjectionOperator(1,sopsl,sgc[k][d],perm,ld,lrsops,projsg))) goto err;
clean_debug_printf("mmlmul %dx%d %d\n",dim,dim,__LINE__);
mmlsymmul(dim, projsg, projpg, mem);
//mmlmul(dim, dim, projsg, dim, projpg, mem);
clean_debug_printf("done mmlmul %d\n",__LINE__);
trace = mltrace(dim, mem);
mlscale(span[k]/trace, dim, mem, mem);
nirl = mgs2(dim, span[k], mem, ss, oirl, thresholds->orthogonalization);
if(nirl - oirl != span[k]){
debug_printTransform(dim, dim, ss);
ret = MSYM_SUBSPACE_ERROR;
msymSetErrorDetails("Orthogonal subsubspace of dimension (%d) inconsistent with span (%d) in %s",nirl - oirl,span[k],ct->s[k].name);
goto err;
}
pss[k][d] = &ss[oirl];
}
} else {
int idim[] = {1,2,2}, sdim[] = {3,4}, ssd = 0;
for(int d = 0; d < 3;d++,oirl = nirl){
if(MSYM_SUCCESS != (ret = generateProjectionOperator(idim[d],sopsl,sgc[k][d],perm,ld,lrsops,projsg))) goto err;
clean_debug_printf("mmlmul %d\n",__LINE__);
mmlsymmul(dim, projsg, projpg, projig);
//mmlmul(dim, dim, projsg, dim, projpg, projig);
clean_debug_printf("done mmlmul %d\n",__LINE__);
int id = idim[d];
if(id > 1){
for(int sd = 0; sd < id;sd++,oirl = nirl){
int sid = sdim[sd];
if(MSYM_SUCCESS != (ret = generateProjectionOperator(1,sopsl,sgc[k][sid],perm,ld,lrsops,projsg))) goto err;
clean_debug_printf("mmlmul %d\n",__LINE__);
mmlsymmul(dim, projsg, projig, mem);
//mmlmul(dim, dim, projsg, dim, projig, mem);
clean_debug_printf("done mmlmul %d\n",__LINE__);
trace = mltrace(dim, mem);
mlscale(span[k]/trace, dim, mem, mem); // We might have small components in these subspaces
nirl = mgs2(dim, span[k], mem, ss, oirl, thresholds->orthogonalization);
if(nirl - oirl != span[k]){
debug_printTransform(dim, dim, mem);
ret = MSYM_SUBSPACE_ERROR;
msymSetErrorDetails("Orthogonal icosahedral subsubspace of dimension (%d) inconsistent with span (%d) in %s",nirl - oirl,span[k],ct->s[k].name);
goto err;
}
pss[k][ssd] = &ss[oirl];
ssd++;
}
} else {
nirl = mgs2(dim, span[k], projig, ss, oirl, thresholds->orthogonalization);
if(nirl - oirl != span[k]){
debug_printTransform(dim, dim, ss);
ret = MSYM_SUBSPACE_ERROR;
msymSetErrorDetails("Orthogonal icosahedral subspace of dimension (%d) inconsistent with span (%d) in %s",nirl - oirl,span[k],ct->s[k].name);
goto err;
}
pss[k][d] = &ss[oirl];
ssd++;
}
}
}
}
//for(int i = 0; i < dim;i++) vlnorm(dim, ss[i]);
err:
return ret;
}
msym_error_t findSplittingFieldSubgroup(msym_point_group_t *pg, int irrep, int sgl, const msym_subgroup_t sg[sgl], msym_thresholds_t *thresholds, const msym_subgroup_t **osg){
msym_error_t ret = MSYM_SUCCESS;
*osg = NULL;
msym_character_table_t *ct = pg->ct;
switch(ct->s[irrep].d){
case 2 : { //2-dimensional
switch(pg->type){
case MSYM_POINT_GROUP_TYPE_Cnv :
case MSYM_POINT_GROUP_TYPE_Td : {
for(int i = 0;i < sgl;i++){
if(sg[i].type == MSYM_POINT_GROUP_TYPE_Cs){
*osg = &sg[i];
break;
}
}
break;
}
case MSYM_POINT_GROUP_TYPE_Dn :
case MSYM_POINT_GROUP_TYPE_Dnd :
case MSYM_POINT_GROUP_TYPE_Dnh :
case MSYM_POINT_GROUP_TYPE_O :
case MSYM_POINT_GROUP_TYPE_Oh : {
for(int i = 0;i < sgl;i++){
if(sg[i].type == MSYM_POINT_GROUP_TYPE_Cn && sg[i].n == 2){
int h = 0;
for(int j = 0;j < sg[i].order;j++){
msym_symmetry_operation_t *sop = sg[i].sops[j];
if(sop->type == PROPER_ROTATION && sop->order == 2 && sop->orientation == HORIZONTAL){
h = 1;
break;
}
}
if(!h){
*osg = &sg[i];
break;
}
}
}
break;
}
case MSYM_POINT_GROUP_TYPE_Cn :
case MSYM_POINT_GROUP_TYPE_Cnh :
case MSYM_POINT_GROUP_TYPE_T :
case MSYM_POINT_GROUP_TYPE_Th : {
ret = MSYM_SUBSPACE_ERROR;
msymSetErrorDetails("Cannot construct splitting field, point group %s has complex characters in symmetry species %s",pg->name, ct->s[irrep].name);
goto err;
}
default: break;
}
break;
}
case 3 :{ //3-dimensional
switch(pg->type){
case MSYM_POINT_GROUP_TYPE_T :
case MSYM_POINT_GROUP_TYPE_Td :
case MSYM_POINT_GROUP_TYPE_Th :
case MSYM_POINT_GROUP_TYPE_O :
case MSYM_POINT_GROUP_TYPE_Oh :
case MSYM_POINT_GROUP_TYPE_I :
case MSYM_POINT_GROUP_TYPE_Ih : {
for(int i = 0;i < sgl;i++){
if(sg[i].type == MSYM_POINT_GROUP_TYPE_Dn && sg[i].n == 2){
int h = 1;
for(int j = 0; j < sg[i].order; j++){
msym_symmetry_operation_t *sop = sg[i].sops[j];
if(!(sop->orientation == HORIZONTAL || sop->orientation == NONE)){
h = 0;
break;
}
}
if(h){
*osg = &sg[i];
break;
}
}
}
}
default: break;
}
break;
}
case 4 : { //4-dimensional
if(!(MSYM_POINT_GROUP_TYPE_I == pg->type || MSYM_POINT_GROUP_TYPE_Ih == pg->type)){
ret = MSYM_SUBSPACE_ERROR;
msymSetErrorDetails("Invalid irrep dimension (4) when getting splitting field subgroup for non icosahedral point group %s", pg->name);
goto err;
}
for(int i = 0;i < sgl;i++){
if(sg[i].type == MSYM_POINT_GROUP_TYPE_Dn && sg[i].n == 2){
*osg = &sg[i];
break;
}
}
break;
}
case 5 : { //5-dimensional
if(!(MSYM_POINT_GROUP_TYPE_I == pg->type || MSYM_POINT_GROUP_TYPE_Ih == pg->type)){
ret = MSYM_SUBSPACE_ERROR;
msymSetErrorDetails("Invalid irrep dimension (5) when getting splitting field subgroup for non icosahedral point group %s", pg->name);
goto err;
}
for(int i = 0;i < sgl;i++){
if(sg[i].type == MSYM_POINT_GROUP_TYPE_Dn && sg[i].n == 5){
*osg = &sg[i];
}
}
break;
}
default : break;
}
if(*osg == NULL){
ret = MSYM_SUBSPACE_ERROR;
msymSetErrorDetails("Could not find splitting filed subgroup in dimension %d for point group %s symmetry species %s",ct->s[irrep].d, pg->name, ct->s[irrep].name);
}
err:
return ret;
}
#define PHI 1.618033988749894848204586834
msym_error_t getSplittingFieldCharacters(msym_point_group_t *pg, const msym_subgroup_t *sg, double (*c)[pg->order], int *cd){
msym_error_t ret = MSYM_SUCCESS;
int e = 0;
for(int i = 0;i < 5;i++){cd[i] = 1;}
if((sg->type == MSYM_POINT_GROUP_TYPE_Cs) || (sg->type == MSYM_POINT_GROUP_TYPE_Cn && sg->n == 2)){
int faxis = 0;
memset(c, 0, sizeof(double[pg->order]));
for(int s = 0;s < pg->order && !(e && faxis);s++){
for(int i = 0;i < sg->order;i++){
if(&pg->sops[s] != sg->sops[i]) continue;
if(pg->sops[s].type == IDENTITY){
e = 1;
c[0][s] = c[1][s] = 1;
if(faxis) break;
} else {
faxis = 1;
c[0][s] = 1;
c[1][s] = -1;
if(e) break;
}
}
}
} else if(sg->type == MSYM_POINT_GROUP_TYPE_Dn && sg->n == 2){
int index = 0;
double d2c[4][3] = {
[0] = { 1, -1, -1},
[1] = {-1, -1, 1},
[2] = {-1, 1, -1},
[3] = { 1, 1, 1}
};
memset(c, 0, sizeof(double[3][pg->order]));
for(int s = 0;s < pg->order && !((index == 3) && e);s++){
for(int i = 0;i < sg->order;i++){
if(&pg->sops[s] != sg->sops[i]) continue;
if(index == 3 && e) break;
if(pg->sops[s].type == IDENTITY){
e = 1;
c[0][s] = c[1][s] = c[2][s] = c[3][s] = 1;
if(index == 3) break;
} else {
c[0][s] = d2c[0][index];
c[1][s] = d2c[1][index];
c[2][s] = d2c[2][index];
c[3][s] = d2c[3][index];
index++;
if(index == 3 && e) break;
}
}
}
} else if (sg->type == MSYM_POINT_GROUP_TYPE_Dn && sg->n == 5){
int sfound = 0, found = 0;
msym_subgroup_t *ssg = NULL;
for(int i = 0;i < 2; i++){
if(sg->generators[i]->type == MSYM_POINT_GROUP_TYPE_Cn && sg->generators[i]->order == 2){
ssg = sg->generators[i];
break;
}
}
if(NULL == ssg){
ret = MSYM_INVALID_CHARACTER_TABLE;
msymSetErrorDetails("Cannot find C2 subgroup of D5 %s");
goto err;
}
cd[1] = cd[2] = 2;
double d5c[2][5]= {
[0] = {1, 1/PHI, -PHI},
[1] = {1, -PHI, 1/PHI}
};
double d2c[5] = {1,0,0};
double c2c[5] = {1,-1};
for(int s = 0;s < pg->order && (found < 10 || !sfound);s++){
for(int i = 0;i < ssg->order && !sfound;i++){
if(&pg->sops[s] != ssg->sops[i]) continue;
if(pg->sops[s].type == PROPER_ROTATION && pg->sops[s].order == 2){
c[3][s] = c2c[0];
c[4][s] = c2c[1];
break;
}
}
for(int i = 0;i < sg->order;i++){
if(&pg->sops[s] != sg->sops[i]) continue;
if(pg->sops[s].type == IDENTITY){
c[0][s] = c[3][s] = c[4][s] = 1;
c[1][s] = c[2][s] = 2;
found++;
} else if (pg->sops[s].type == PROPER_ROTATION && pg->sops[s].order == 5) {
int index = (pg->sops[s].power >> 1) & 1; //2 and 3 -> index 1
c[0][s] = d5c[index][0];
c[1][s] = d5c[index][1];
c[2][s] = d5c[index][2];
found++;
} else if(pg->sops[s].type == PROPER_ROTATION && pg->sops[s].order == 2){
c[0][s] = d2c[0];
c[1][s] = d2c[1];
c[2][s] = d2c[2];
found++;
}
}
}
}
else {
ret = MSYM_INVALID_CHARACTER_TABLE;
msymSetErrorDetails("Cannot determine splitting field characters of subgroup %s",sg->name);
goto err;
}
err:
return ret;
}
msym_error_t projectLinearlyIndependent(int dim, int vdim, double v[vdim][dim], int udim, double u[udim][dim], msym_thresholds_t *thresholds, double cmem[dim], double mem[dim][dim], double o[dim][dim], int *oirl){
msym_error_t ret = MSYM_SUCCESS;
memset(mem, 0, dim*sizeof(*mem));
for(int vd = 0; vd < vdim;vd++){
for(int ud = 0; ud < udim; ud++){
double c = vldot(dim, v[vd], u[ud]);
vlscale(c, dim, u[ud], cmem);
vladd(dim, cmem, mem[vd], mem[vd]);
}
}
int mdim = vdim > udim ? udim : vdim;
int nirl = mgs2(dim, mdim, mem, o, *oirl, thresholds->orthogonalization/sqrt(dim));
for(int i = *oirl; i < nirl;i++) vlnorm(dim, o[i]);
*oirl = nirl;
return ret;
}
msym_error_t generateSplittingOperation(msym_point_group_t *pg, msym_permutation_t perm[pg->order], int ld, double (*lrsops)[ld][ld], int sgl, const msym_subgroup_t *sg, const msym_subgroup_t **rsg, double rsop[perm->p_length*ld][perm->p_length*ld], msym_symmetry_operation_t **osop){
msym_error_t ret = MSYM_SUCCESS;
int pd = perm->p_length, dim = pd*ld;
msym_symmetry_operation_t *sop = NULL;
switch(pg->type){
case MSYM_POINT_GROUP_TYPE_Cs :
case MSYM_POINT_GROUP_TYPE_Ci :
case MSYM_POINT_GROUP_TYPE_T :
case MSYM_POINT_GROUP_TYPE_Td :
case MSYM_POINT_GROUP_TYPE_Th :
case MSYM_POINT_GROUP_TYPE_O :
case MSYM_POINT_GROUP_TYPE_Oh :
break;
case MSYM_POINT_GROUP_TYPE_Cnv :
case MSYM_POINT_GROUP_TYPE_Dn :
case MSYM_POINT_GROUP_TYPE_Dnh :
case MSYM_POINT_GROUP_TYPE_Dnd : {
if(pg->n > 2){
sop = pg->primary;
if(NULL == sop){
ret = MSYM_SUBSPACE_ERROR;
msymSetErrorDetails("Cannot determine splitting operation for point group %s", pg->name);
goto err;
}
}
break;
}
case MSYM_POINT_GROUP_TYPE_I :
case MSYM_POINT_GROUP_TYPE_Ih : {
for(int i = 0;i < sgl;i++){
int f = 0;
for(f = 0; f < pg->ct->d && &sg[i] != rsg[f];f++);
if(f == pg->ct->d && MSYM_POINT_GROUP_TYPE_Dn == sg[i].type && sg[i].n == 5){
msym_symmetry_operation_t **sgsops = sg[i].sops;
for(int j = 0; j < sg[i].order; j++){
if(PROPER_ROTATION == sgsops[j]->type && 5 == sgsops[j]->order && 1 == sgsops[j]->power){
sop = sgsops[j];
break;
}
}
break;
}
}
if(NULL == sop){
ret = MSYM_SUBSPACE_ERROR;
msymSetErrorDetails("Cannot determine splitting operation for point group %s", pg->name);
goto err;
}
break;
}
case MSYM_POINT_GROUP_TYPE_Cn :
case MSYM_POINT_GROUP_TYPE_Cnh :
if(2 == pg->n) break;
// fallthrough
case MSYM_POINT_GROUP_TYPE_Sn :
case MSYM_POINT_GROUP_TYPE_K :
case MSYM_POINT_GROUP_TYPE_Kh :
ret = MSYM_SUBSPACE_ERROR;
msymSetErrorDetails("Point group %s has no splitting operation", pg->name);
goto err;
}
*osop = sop;
if(NULL != sop){
int s = (int) (sop - pg->sops);
memset(rsop, 0, dim*sizeof(*rsop));
for(int pi = 0, po = 0;pi < pd;pi++, po += ld){
int pr = perm[s].p[pi]*ld;
for(int li = 0;li < ld;li++){
int r = pr + li;
for(int lj = 0;lj < ld;lj++){
rsop[r][po+lj] += lrsops[s][li][lj];
}
}
}
}
err:
return ret;
}
msym_error_t determinePartnerFunctionsSearch(msym_point_group_t *pg, msym_permutation_t perm[pg->order], int ld, double (*lrsops)[ld][ld], int dim, int sd, int sspan, double (*sdss)[dim], int sdvi[5], double (*split)[dim], double (*mem)[dim], int *li, double (*pf)[dim]){
msym_error_t ret = MSYM_SUCCESS;
int pd = perm->p_length;
//need at least 3 dimensions
double *f = mem[0];
double *proj = mem[1];
if(sd == 1){
memcpy(pf, sdss, sspan*sizeof(*pf));
return ret;
}
if(dim < 2){
ret = MSYM_SUBSPACE_ERROR;
msymSetErrorDetails("Unexpected dimension %d < 2 when determining partner functions", dim);
goto err;
}
memset(pf, 0, dim*sizeof(*pf));
for(int i = 0;i < sspan;i++){
int found[5] = {1,0,0,0,0};
int s = 0;
for(s = 0; s < pg->order;s++){
int df = 0;
for(int d = 0; d < sd; d++) df += found[d];
if(df == sd) break;
if(IDENTITY == pg->sops[s].type) continue;
// build symmetry operation
memset(split, 0, dim*sizeof(*split));
for(int pi = 0, po = 0;pi < pd;pi++, po += ld){
int pr = perm[s].p[pi]*ld;
for(int li = 0;li < ld;li++){
int r = pr + li;
for(int lj = 0;lj < ld;lj++){
split[r][po+lj] += lrsops[s][li][lj];
}
}
}
memcpy(pf[i*sd], sdss[i], dim*sizeof(*sdss[i]));
mvlmul(dim, dim, split, sdss[i], f);
for(int d = 1; d < sd; d++){
if(found[d]) continue;
int pfi = i*sd+d;
for(int j = 0; j < sspan;j++){
int pi = sdvi[d] + j;
vlproj(dim, f, sdss[pi], proj);
vladd(dim, proj, pf[pfi], pf[pfi]);
}
if(vlabs(dim, pf[pfi]) >= PARTNER_THRESHOLD){
vlnorm(dim, pf[pfi]);
found[d] = 1;
}
}
}
if(s == pg->order){
ret = MSYM_SUBSPACE_ERROR;
msymSetErrorDetails("Could not find partner functions in %d dimensional space", sd);
goto err;
}
}
err:
return ret;
}
msym_error_t determinePartnerFunctions(msym_point_group_t *pg, int r, msym_permutation_t perm[pg->order], int ld, double (*lrsops)[ld][ld], int dim, int sd, int sspan, double (*sdss)[dim], int sdvi[5], double (*split)[dim], msym_symmetry_operation_t *splitop, double (*mem)[dim], int *li, double (*pf)[dim]){
msym_error_t ret = MSYM_SUCCESS;
if(sd/r == 1){
memcpy(pf, sdss, r*sspan*sizeof(*pf));
return ret;
}
if(NULL == splitop) return determinePartnerFunctionsSearch(pg, perm, ld, lrsops, dim, sd, sspan, sdss, sdvi, split, mem, li, pf);
//need at least 3 dimensions
double *f = mem[0];
double *proj = mem[1];
if(dim < 2){
ret = MSYM_SUBSPACE_ERROR;
msymSetErrorDetails("Unexpected dimension %d < 2 when determining partner functions", dim);
goto err;
}
memset(pf, 0, dim*sizeof(*pf));
for(int i = 0;i < sspan;i++){
memcpy(pf[i*sd], sdss[i], dim*sizeof(*sdss[i]));
mvlmul(dim, dim, split, sdss[i], f);
for(int d = 1; d < sd; d++){
int pfi = i*sd+d;
for(int j = 0; j < sspan;j++){
int pi = sdvi[d] + j;
vlproj(dim, f, sdss[pi], proj);
vladd(dim, proj, pf[pfi], pf[pfi]);
}
if(vlabs(dim, pf[pfi]) < PARTNER_THRESHOLD){
ret = MSYM_SUBSPACE_ERROR;
msymSetErrorDetails("Could not determine partner functions in %d dimensional space", sd);
goto err;
}
vlnorm(dim, pf[pfi]);
}
}
err:
return ret;
}
msym_error_t symmetrySpeciesComponents(msym_point_group_t *pg, int srsl, msym_subrepresentation_space_t *srs, int basisl, msym_basis_function_t *basis, double *wf, double *s){
msym_error_t ret = MSYM_SUCCESS;
if(srsl != pg->ct->d){
ret = MSYM_SUBSPACE_ERROR;
msymSetErrorDetails("Unexpected subspace length (expected %d got %d)",pg->ct->d, srsl);
goto err;
}
for(int k = 0;k < srsl;k++){
double kcomp = 0.0;
for(int s = 0;s < srs[k].salcl;s++){
msym_salc_t *salc = &srs[k].salc[s];
double (*space)[salc->fl] = (double (*)[salc->fl]) salc->pf;
for(int d = 0;d < salc->d;d++){
double c = 0.0;
for(int j = 0; j < salc->fl;j++){
c += wf[salc->f[j] - basis]*space[d][j];
}
kcomp += SQR(c);
}
}
s[k] = sqrt(kcomp);
}
err:
return ret;
}
msym_error_t generateSubrepresentationSpaces(msym_point_group_t *pg, int sgl, const msym_subgroup_t sg[sgl], int esl, msym_equivalence_set_t *es, msym_permutation_t **perm, int basisl, msym_basis_function_t basis[basisl], msym_element_t *elements, msym_equivalence_set_t **esmap, msym_thresholds_t *thresholds, int *osrsl, msym_subrepresentation_space_t **osrs, msym_basis_function_t ***osrsbf, int **ospan){
msym_error_t ret = MSYM_SUCCESS;
msym_character_table_t *ct = pg->ct;
int lmax = -1, nmax = 0, eslmax = 0;
enum _msym_basis_type ftype = basis[0].type;
for(int i = 0;i < basisl;i++){
if(basis[i].type != ftype) {nmax = -1; break;}
lmax = basis[i].f.rsh.l > lmax ? basis[i].f.rsh.l : lmax;
nmax = basis[i].f.rsh.n > nmax ? basis[i].f.rsh.n : nmax;
}
for(int i = 0;i < esl;i++){
eslmax = es[i].length > eslmax ? es[i].length : eslmax;
}
if(lmax < 0 || nmax < 1){
if(nmax == -1) msymSetErrorDetails("Basis functions are not of the same type");
else msymSetErrorDetails("Invalid spherical harmonics quantum numbers");
ret = MSYM_INVALID_BASIS_FUNCTIONS;
return ret;
} else if (ftype != MSYM_BASIS_TYPE_REAL_SPHERICAL_HARMONIC){
msymSetErrorDetails("Basis function type not supported");
ret = MSYM_INVALID_BASIS_FUNCTIONS;
return ret;
}
int projm = (2*lmax+1)*eslmax;
double (*pmem)[projm][projm] = calloc(7, sizeof(*pmem)); // Memory for calculating projection operators
if(NULL == pmem){
ret = MSYM_MEMORY_ERROR;
msymSetErrorDetails("Could not allocate %ld bytes of memory for SALC generation", 7*sizeof(*pmem));
return ret;
}
double (*bspan)[ct->d] = calloc(lmax+1, sizeof(*bspan)); // span of individual basis functions
double (*pspan)[ct->d] = calloc(esl, sizeof(*pspan)); // span of permutation operators
double *rspan = calloc(ct->d, sizeof(*rspan)); // total direct product symmetrized basis
double *dspan = calloc(ct->d, sizeof(*dspan)); // decomposed total span of symmetrized basis (double)
double (*sdssmem)[projm] = pmem[1];
double (*dssmem)[projm] = pmem[2];
double (*pssmem)[pg->order] = pmem[3];
double (*ssmem)[projm] = pmem[4];
double (*pfmem)[projm] = pmem[5];
double (*splitmem)[projm] = pmem[6];
double *cmem = calloc(pg->order*(2*lmax+1), sizeof(*cmem)); // Don't change this to elsmax*(2*lmax+1) needed for sops
double (*(*sspmem)[5])[pg->order*(lmax+1)] = calloc(ct->d, sizeof(*sspmem));
double (**psspmem)[pg->order] = calloc(ct->d, sizeof(*psspmem));
double (*(*lssp)[ct->d])[2*lmax+1] = calloc(lmax+1, sizeof(*lssp));
double *mspan = calloc(ct->d, sizeof(double)); // span decomposition memory
double (*sgc)[5][pg->order] = calloc(ct->d,sizeof(*sgc));
const msym_subgroup_t **rsg = calloc(ct->d, sizeof(*rsg));
int (*sgd)[5] = calloc(ct->d,sizeof(*sgd));
int *ispan = calloc(ct->d, sizeof(*ispan)); // decomposed total span of symmetrized basis (int)
int (*iespan)[lmax+1][ct->d] = calloc(esl, sizeof(*iespan));
int (*ipspan)[ct->d] = calloc(esl, sizeof(*ipspan)); // span of permutation operators
int (*ibspan)[ct->d] = calloc(lmax+1, sizeof(*ibspan));
int *isalc = calloc(ct->d, sizeof(*isalc)); // number of added salcs to irrep
int *esnmax = calloc(esl, sizeof(*esnmax)); // max n in eqset
msym_basis_function_t *(*esbfmap)[pg->order][nmax+1][lmax+1][2*lmax+1] = calloc(esl,sizeof(*esbfmap));
msym_basis_function_t *(*srsbf) = calloc(basisl, sizeof(*srsbf));
int (*srsbfmap)[nmax+1][lmax+1] = calloc(esl,sizeof(*srsbfmap));
rsh_representations_t *lts = calloc(lmax+1,sizeof(*lts)); // transformation matrices for rsh basis functions
int (*les)[lmax+1] = calloc(esl, sizeof(*les)); // number of l-type basis functions in each ES
msym_basis_function_t dbf = {.type = ftype};
double (*ctable)[ct->d] = ct->table;
msym_subrepresentation_space_t *srs = calloc(ct->d, sizeof(*srs));
/* determine number of l-type basis functions in each ES */
for(int o = 0;o < basisl;o++){
les[esmap[basis[o].element - elements] - es][basis[o].f.rsh.l] += basis[o].f.rsh.m == 0;
}
if(MSYM_SUCCESS != (ret = generateBasisRepresentations(pg->order+1, pg->order, pg->sops, lmax, lts))) goto err;
for(int k = 0; k < ct->d;k++){
if(ct->s[k].d > 1){
if(MSYM_SUCCESS != (ret = findSplittingFieldSubgroup(pg, k, sgl, sg, thresholds, &rsg[k]))) goto err;
if(MSYM_SUCCESS != (ret = getSplittingFieldCharacters(pg, rsg[k], sgc[k], sgd[k]))) goto err; //TODO: remove sgd
}
}
for(int o = 0;o < basisl;o++){
msym_basis_function_t *bf = &basis[o];
int ei = (int)(bf->element - elements), esi = 0;
msym_equivalence_set_t *e = esmap[ei];
for(esi = 0;esi < e->length && e->elements[esi] != bf->element;esi++){}; //could improve perf with a map here
if(esi >= e->length){
ret = MSYM_INVALID_BASIS_FUNCTIONS;
msymSetErrorDetails("Basis function does not map to any equivalence set");