示例#1
0
文件: cphf.hpp 项目: zasdfgbnm/qc
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;
}
示例#2
0
文件: hazrd3.c 项目: ehrlinger/hazard
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);
}