std::chrono::duration<double> cphf(calculation_data &data){
std::chrono::duration<double> elapsed_seconds(0);
auto start = std::chrono::steady_clock::now();
int sz = (data.n_paired/2)*(data.n_baseset-data.n_paired/2);
std::function<int(int,int)> idx = [&](int i,int a){
return (data.n_baseset-data.n_paired/2)*i + (a-data.n_paired/2);
};
// build A + B matrix for singlet
hermitian_matrix AB = data.A_singlet + data.B_singlet;
hermitian_matrix inv_AB = AB.inverse();
// build theta matrix
matrix theta_x(sz,1);
matrix theta_y(sz,1);
matrix theta_z(sz,1);
for(int i=0;i<data.n_paired/2;i++){
for(int a=data.n_paired/2;a<data.n_baseset;a++){
int ia = idx(i,a);
theta_x(ia,0) = data.mo_dipole_x(i,a);
theta_y(ia,0) = data.mo_dipole_y(i,a);
theta_z(ia,0) = data.mo_dipole_z(i,a);
}
}
// solve (A+B)C=Theta
matrix Cx = inv_AB * theta_x;
matrix Cy = inv_AB * theta_y;
matrix Cz = inv_AB * theta_z;
// calculate the polarizability
matrix *Cs[3] = { &Cx,&Cy,&Cz };
matrix *thetas[3] = { &theta_x,&theta_y,&theta_z };
for(int xyz1=0;xyz1<3;xyz1++)
for(int xyz2=0;xyz2<3;xyz2++)
data.polarizability[xyz1][xyz2] = 0;
for(int i=0;i<data.n_paired/2;i++){
for(int a=data.n_paired/2;a<data.n_baseset;a++){
int ia = idx(i,a);
for(int xyz1=0;xyz1<3;xyz1++)
for(int xyz2=0;xyz2<3;xyz2++)
data.polarizability[xyz1][xyz2] += 4 * (*thetas[xyz1])(ia,0) * (*Cs[xyz2])(ia,0);
}
}
auto end = std::chrono::steady_clock::now();
elapsed_seconds = std::chrono::duration_cast<std::chrono::duration<double>>(end-start);
return elapsed_seconds;
}
void HAZRD3(void){
int smode;
if(H->mode==0 && H->only1!=1)
O->N = H->N-1;
else
O->N = H->N;
DCEOBJ(&O->typf);
O->itrcnt = 0;
H->nfncts = 0;
O->gradtl = -ONE;
O->stptol = -ONE;
O->maxstp = -ONE;
O->fdigit = -1;
O->prtcod = 2;
setoptim();
if(C->errorno==1)
HAZ3TRM(9900);
else if(C->errorno==2)
HAZ3TRM(9910);
STPNOTE();
if(!(H->angrad || H->anhess))
RESTOR(H->x0,O->N,H->nm1dx,C->theta);
if(C->errorno==1)
HAZ3TRM(9900);
else if(C->errorno==2)
HAZ3TRM(9910);
nrow = ceil((H->N+ONE)/7);
if(prnt==1) {
OPTHDR();
theta_x();
OPTPRTX();
}
while(O->itrcnt<O->itrlmt && O->iret==0 && C->errorno==0 &&
O->trmcod==0) {
optim();
if(C->errorno) {
OPTNOTE();
if(C->errorno==1)
HAZ3TRM(9900);
else if(C->errorno==2)
HAZ3TRM(9910);
}
if(prnt==1) {
theta_x();
OPTPRTX();
}
}
if(!(H->angrad || H->anhess)) {
RESTOR(H->xplus,O->N,H->nm1dx,C->theta);
if(C->errorno==1)
HAZ3TRM(9900);
else if(C->errorno==2)
HAZ3TRM(9910);
}
O->iret++;
smode = H->mode;
H->mode = 2;
constp();
H->mode = smode;
if(C->errorno==1)
HAZ3TRM(9900);
else if(C->errorno==2)
HAZ3TRM(9910);
OPTNOTE();
switch(O->iret) {
case 2:
HAZ3TRM(9110);
break;
case 3:
hzfxpc("Initial estimate appears to be a critical",41,9);
hzfxpc(" point. It is possible, however, that it",41,0);
hzfxpc(" is a maximizer or a saddle point.",34,0);
hzfskp(1);
RETRY_T();
break;
case 4:
hzfxpc("The scaled distance between the last two",40,9);
hzfxpc(" estimates of the parameters is less than ",42,0);
hzfxpf(O->stptol,16,99,0);
hzfskp(1);
hzfxpc("The current set of parameter estimates",38,9);
hzfxpc(" may be a minimizer. It is also possible",41,0);
hzfxpc(" that the optimization code",27,0);
hzfskp(1);
hzfxpc("is making slow progress and is not near",39,9);
hzfxpc(" a minimum.",11,0);
hzfskp(1);
RETRY_T();
break;
case 5:
hzfxpc("The last step attempted failed to find a",40,9);
hzfxpc(" point better than the last estimate. ",38,0);
hzfxpc(" Either the current estimates",29,0);
hzfskp(1);
hzfxpc("are a minimizer and no more accuracy is",39,9);
hzfxpc(" possible or insufficient accuracy is",37,0);
hzfxpc(" possible in the gradient calculations",38,0);
hzfskp(1);
hzfxpc("due to machine precision.",25,9);
hzfskp(1);
RETRY_T();
break;
case 6:
hzfxpc("Maximum iterations of ",22,9);
hzfxpi(O->itrlmt,5,0);
hzfxpc("reached no convergence.",23,-1);
hzfskp(1);
break;
case 7:
hzfxpc("Five consecutive steps of length, ",34,9);
hzfxpf(O->maxstp,22,99,0);
hzfxpc(" have been taken. Either the objective",39,0);
hzfxpc(" function is unbounded below or has a",37,0);
hzfxpc(" finite asymptote in some direction.",36,0);
hzfskp(1);
hzfxpc("It is also possible that the value used",39,9);
hzfxpc(" is too small.",14,0);
hzfskp(1);
RETRY_T();
break;
case 8:
if(H->retry!=0)
HAZ3TRM(9136);
hzfxpc("Problem is so ill-conditioned that a",36,9);
hzfxpc(" reasonable direction of search cannot",38,0);
hzfxpc(" be calculated",14,0);
hzfskp(1);
hzfxpc("given the current limit for the condition",41,9);
hzfxpc(" code.",6,0);
hzfskp(1);
RETRY_T();
}
hzfpag(2);
}