Merge branch 'master' into 'master'

Dressing works

See merge request AbdAmmar/qp_plugins_scemama!1

devel/casscf/EZFIO.cfg

@@ -10,12 +10,6 @@ doc: Calculated |FCI| energy + |PT2|
 interface: ezfio
 size: (determinants.n_states)
 
-[cisd_guess]
-type: logical
-doc: If true, the CASSCF starts with a CISD wave function
-interface: ezfio,provider,ocaml
-default: True 
-
 [state_following_casscf]
 type: logical
 doc: If |true|, the CASSCF will try to follow the guess CI vector and orbitals
@@ -23,9 +17,59 @@ interface: ezfio,provider,ocaml
 default: False
 
 
+[diag_hess_cas]
+type: logical
+doc: If |true|, only the DIAGONAL part of the hessian is retained for the CASSCF
+interface: ezfio,provider,ocaml
+default: False
+
+[hess_cv_cv]
+type: logical
+doc: If |true|, the core-virtual - core-virtual part of the hessian is computed
+interface: ezfio,provider,ocaml
+default: True
+
+
 [level_shift_casscf]
 type: Positive_float
 doc: Energy shift on the virtual MOs to improve SCF convergence
 interface: ezfio,provider,ocaml
 default: 0.005
 
+
+[fast_2rdm]
+type: logical
+doc: If true, the two-rdm are computed with a fast algo
+interface: ezfio,provider,ocaml
+default: True
+
+[criterion_casscf]
+type: character*(32)
+doc: choice of the criterion for the convergence of the casscf: can be  energy  or  gradients  or e_pt2
+interface: ezfio, provider, ocaml
+default: e_pt2
+
+[thresh_casscf]
+type: Threshold
+doc: Threshold on the convergence of the CASCF energy.
+interface: ezfio,provider,ocaml
+default: 1.e-06
+
+
+[pt2_min_casscf]
+type: Threshold
+doc: Minimum value of the pt2_max parameter for the CIPSI in the CASSCF iterations.
+interface: ezfio,provider,ocaml
+default: 1.e-04
+
+[n_big_act_orb]
+type: integer
+doc: Number of active orbitals from which the active space is considered as large, and therefore pt2_min_casscf is activated.
+interface: ezfio,provider,ocaml
+default: 16
+
+[adaptive_pt2_max]
+type: logical
+doc: If |true|, the pt2_max value in the CIPSI iterations will automatically adapt, otherwise it is fixed at the value given in the EZFIO folder
+interface: ezfio,provider,ocaml
+default: True

devel/casscf/NEED

@@ -2,3 +2,4 @@ cipsi
 selectors_full
 generators_cas
 two_body_rdm
+dav_general_mat

devel/casscf/TODO

@@ -0,0 +1 @@
+it recomputes the gradients and hessian also with only one determinant, useless and confusing 

devel/casscf/casscf.irp.f

@@ -4,17 +4,19 @@ program casscf
 ! TODO : Put the documentation of the program here
   END_DOC
   call reorder_orbitals_for_casscf
-  no_vvvv_integrals = .True.
+!  no_vvvv_integrals = .True.
-  touch no_vvvv_integrals
+!  touch no_vvvv_integrals
-  pt2_max = 0.02
+  n_det_max_full = 500
-  SOFT_TOUCH no_vvvv_integrals pt2_max
+  touch n_det_max_full
+  pt2_relative_error = 0.02
+  touch pt2_relative_error 
   call run_stochastic_cipsi
   call run
 end
 
 subroutine run
   implicit none
-  double precision               :: energy_old, energy
+  double precision               :: energy_old, energy, pt2_max_before, ept2_before,delta_E
   logical                        :: converged,state_following_casscf_save
   integer                        :: iteration
   converged = .False.
@@ -25,34 +27,79 @@ subroutine run
   state_following_casscf_save = state_following_casscf
   state_following_casscf = .True.
   touch state_following_casscf
+  ept2_before = 0.d0
+  if(adaptive_pt2_max)then
+   pt2_max = 0.005
+   SOFT_TOUCH pt2_max
+  endif
   do while (.not.converged)
     call run_stochastic_cipsi
     energy_old = energy
     energy = eone+etwo+ecore
+    pt2_max_before = pt2_max
 
     call write_time(6)
-    call write_int(6,iteration,'CAS-SCF iteration')
+    call write_int(6,iteration,'CAS-SCF iteration = ')
-    call write_double(6,energy,'CAS-SCF energy')
+    call write_double(6,energy,'CAS-SCF energy = ')
-    call write_double(6,energy_improvement, 'Predicted energy improvement')
+    if(n_states == 1)then
+     double precision :: E_PT2, PT2
+     call ezfio_get_casscf_energy_pt2(E_PT2)
+     call ezfio_get_casscf_energy(PT2)
+     PT2 -= E_PT2
+     call write_double(6,E_PT2,'E + PT2 energy = ')
+     call write_double(6,PT2,'  PT2          = ')
+     call write_double(6,pt2_max,' PT2_MAX       = ')
+    endif
 
+    print*,''
+    call write_double(6,norm_grad_vec2,'Norm of gradients = ')
+    call write_double(6,norm_grad_vec2_tab(1), '     Core-active  gradients = ')
+    call write_double(6,norm_grad_vec2_tab(2), '     Core-virtual gradients = ')
+    call write_double(6,norm_grad_vec2_tab(3), '   Active-virtual gradients = ')
+    print*,''
+    call write_double(6,energy_improvement, 'Predicted energy improvement = ')
+
+    if(criterion_casscf == "energy")then
      converged = dabs(energy_improvement) < thresh_scf
-    pt2_max = dabs(energy_improvement / pt2_relative_error)
+    else if (criterion_casscf == "gradients")then
+     converged = norm_grad_vec2 < thresh_scf
+    else if (criterion_casscf == "e_pt2")then
+     delta_E = dabs(E_PT2 - ept2_before)
+     converged = dabs(delta_E) < thresh_casscf
+    endif
+    ept2_before = E_PT2
+    if(adaptive_pt2_max)then
+     pt2_max = dabs(energy_improvement / (pt2_relative_error))
+     pt2_max = min(pt2_max, pt2_max_before)
+     if(n_act_orb.ge.n_big_act_orb)then
+      pt2_max = max(pt2_max,pt2_min_casscf)
+     endif
+    endif
+    print*,''
+    call write_double(6,pt2_max, 'PT2_MAX for next iteration = ')
 
     mo_coef = NewOrbs
     mo_occ  = occnum
     call save_mos
+    if(.not.converged)then
      iteration += 1
-    N_det = max(N_det/2 ,N_states)
+     N_det = max(N_det/8 ,N_states)
      psi_det = psi_det_sorted
      psi_coef = psi_coef_sorted
      read_wf = .True.
      call clear_mo_map
-    SOFT_TOUCH mo_coef N_det pt2_max  psi_det psi_coef 
+     SOFT_TOUCH mo_coef N_det psi_det psi_coef
+     if(adaptive_pt2_max)then
+       SOFT_TOUCH pt2_max  
+     endif
      if(iteration .gt. 3)then
       state_following_casscf = state_following_casscf_save
-     touch state_following_casscf
+      soft_touch state_following_casscf
+     endif
     endif
 
   enddo
 
 end
+
+

devel/casscf/dav_sx_mat.irp.f

@@ -0,0 +1,45 @@
+
+
+subroutine davidson_diag_sx_mat(N_st, u_in, energies)
+ implicit none
+ integer, intent(in) :: N_st
+ double precision, intent(out) :: u_in(nMonoEx+1,n_states_diag), energies(N_st)
+ integer :: i,j,N_st_tmp, dim_in, sze, N_st_diag_in
+ integer, allocatable :: list_guess(:)
+ double precision, allocatable :: H_jj(:)
+ logical    :: converged                                                                                                
+ N_st_diag_in = n_states_diag
+ provide SXmatrix
+ sze = nMonoEx+1
+ dim_in = sze
+ allocate(H_jj(sze), list_guess(sze))
+ H_jj(1) = 0.d0
+ N_st_tmp = 1
+ list_guess(1) = 1
+ do j = 2, nMonoEx+1
+  H_jj(j) = SXmatrix(j,j)
+  if(H_jj(j).lt.0.d0)then 
+   list_guess(N_st_tmp) = j
+   N_st_tmp += 1
+  endif
+ enddo
+ if(N_st_tmp .ne. N_st)then
+  print*,'Pb in davidson_diag_sx_mat'
+  print*,'N_st_tmp .ne. N_st'
+  print*,N_st_tmp, N_st
+  stop
+ endif
+ print*,'Number of possibly interesting states = ',N_st
+ print*,'Corresponding diagonal elements of the SX matrix '
+ u_in = 0.d0
+ do i = 1, min(N_st, N_st_diag_in)
+! do i = 1, N_st
+  j = list_guess(i) 
+  print*,'i,j',i,j
+  print*,'SX(i,i) = ',H_jj(j)
+  u_in(j,i) = 1.d0
+ enddo
+ call davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,SXmatrix)
+ print*,'energies = ',energies
+
+end

devel/casscf/densities.irp.f

@@ -47,6 +47,7 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
   endif
 
   P0tuvx= 0.d0
+  if(fast_2rdm)then
    do istate=1,N_states
     do x = 1, n_act_orb
      do v = 1, n_act_orb
@@ -59,5 +60,8 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
      enddo
     enddo
    enddo
+  else
+   P0tuvx = P0tuvx_peter
+  endif
 
 END_PROVIDER

devel/casscf/densities_peter.irp.f

@@ -0,0 +1,150 @@
+use bitmasks
+
+BEGIN_PROVIDER [real*8, P0tuvx_peter, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
+   BEGIN_DOC
+   ! the second-order density matrix in the basis of the starting MOs
+   ! matrices are state averaged
+   !
+   ! we use the spin-free generators of mono-excitations
+   ! E_pq destroys q and creates p
+   ! D_pq   =     <0|E_pq|0> = D_qp
+   ! P_pqrs = 1/2 <0|E_pq E_rs - delta_qr E_ps|0>
+   !
+   END_DOC
+   implicit none
+   integer                        :: t,u,v,x,mu,nu,istate,ispin,jspin,ihole,ipart,jhole,jpart
+   integer                        :: ierr
+   real*8                         :: phase1,phase11,phase12,phase2,phase21,phase22
+   integer                        :: nu1,nu2,nu11,nu12,nu21,nu22
+   integer                        :: ierr1,ierr2,ierr11,ierr12,ierr21,ierr22
+   real*8                         :: cI_mu(N_states),term
+   integer(bit_kind), dimension(N_int,2) :: det_mu, det_mu_ex
+   integer(bit_kind), dimension(N_int,2) :: det_mu_ex1, det_mu_ex11, det_mu_ex12
+   integer(bit_kind), dimension(N_int,2) :: det_mu_ex2, det_mu_ex21, det_mu_ex22
+   
+  if (bavard) then
+    write(6,*) ' providing density matrix P0'
+  endif
+
+   P0tuvx_peter = 0.d0
+   
+   ! first loop: we apply E_tu, once for D_tu, once for -P_tvvu
+   do mu=1,n_det
+     call det_extract(det_mu,mu,N_int)
+     do istate=1,n_states
+       cI_mu(istate)=psi_coef(mu,istate)
+     end do
+     do t=1,n_act_orb
+       ipart=list_act(t)
+       do u=1,n_act_orb
+         ihole=list_act(u)
+         ! apply E_tu
+         call det_copy(det_mu,det_mu_ex1,N_int)
+         call det_copy(det_mu,det_mu_ex2,N_int)
+         call do_spinfree_mono_excitation(det_mu,det_mu_ex1          &
+             ,det_mu_ex2,nu1,nu2,ihole,ipart,phase1,phase2,ierr1,ierr2)
+         ! det_mu_ex1 is in the list
+         if (nu1.ne.-1) then
+           do istate=1,n_states
+             term=cI_mu(istate)*psi_coef(nu1,istate)*phase1
+             ! and we fill P0_tvvu
+             do v=1,n_act_orb
+               P0tuvx_peter(t,v,v,u)-=term
+             end do
+           end do
+         end if
+         ! det_mu_ex2 is in the list
+         if (nu2.ne.-1) then
+           do istate=1,n_states
+             term=cI_mu(istate)*psi_coef(nu2,istate)*phase2
+             do v=1,n_act_orb
+               P0tuvx_peter(t,v,v,u)-=term
+             end do
+           end do
+         end if
+       end do
+     end do
+   end do
+   ! now we do the double excitation E_tu E_vx |0>
+   do mu=1,n_det
+     call det_extract(det_mu,mu,N_int)
+     do istate=1,n_states
+       cI_mu(istate)=psi_coef(mu,istate)
+     end do
+     do v=1,n_act_orb
+       ipart=list_act(v)
+       do x=1,n_act_orb
+         ihole=list_act(x)
+         ! apply E_vx
+         call det_copy(det_mu,det_mu_ex1,N_int)
+         call det_copy(det_mu,det_mu_ex2,N_int)
+         call do_spinfree_mono_excitation(det_mu,det_mu_ex1          &
+             ,det_mu_ex2,nu1,nu2,ihole,ipart,phase1,phase2,ierr1,ierr2)
+         ! we apply E_tu to the first resultant determinant, thus E_tu E_vx |0>
+         if (ierr1.eq.1) then
+           do t=1,n_act_orb
+             jpart=list_act(t)
+             do u=1,n_act_orb
+               jhole=list_act(u)
+               call det_copy(det_mu_ex1,det_mu_ex11,N_int)
+               call det_copy(det_mu_ex1,det_mu_ex12,N_int)
+               call do_spinfree_mono_excitation(det_mu_ex1,det_mu_ex11&
+                   ,det_mu_ex12,nu11,nu12,jhole,jpart,phase11,phase12,ierr11,ierr12)
+               if (nu11.ne.-1) then
+                 do istate=1,n_states
+                   P0tuvx_peter(t,u,v,x)+=cI_mu(istate)*psi_coef(nu11,istate)&
+                       *phase11*phase1
+                 end do
+               end if
+               if (nu12.ne.-1) then
+                 do istate=1,n_states
+                   P0tuvx_peter(t,u,v,x)+=cI_mu(istate)*psi_coef(nu12,istate)&
+                       *phase12*phase1
+                 end do
+               end if
+             end do
+           end do
+         end if
+         
+         ! we apply E_tu to the second resultant determinant
+         if (ierr2.eq.1) then
+           do t=1,n_act_orb
+             jpart=list_act(t)
+             do u=1,n_act_orb
+               jhole=list_act(u)
+               call det_copy(det_mu_ex2,det_mu_ex21,N_int)
+               call det_copy(det_mu_ex2,det_mu_ex22,N_int)
+               call do_spinfree_mono_excitation(det_mu_ex2,det_mu_ex21&
+                   ,det_mu_ex22,nu21,nu22,jhole,jpart,phase21,phase22,ierr21,ierr22)
+               if (nu21.ne.-1) then
+                 do istate=1,n_states
+                   P0tuvx_peter(t,u,v,x)+=cI_mu(istate)*psi_coef(nu21,istate)&
+                       *phase21*phase2
+                 end do
+               end if
+               if (nu22.ne.-1) then
+                 do istate=1,n_states
+                   P0tuvx_peter(t,u,v,x)+=cI_mu(istate)*psi_coef(nu22,istate)&
+                       *phase22*phase2
+                 end do
+               end if
+             end do
+           end do
+         end if
+         
+       end do
+     end do
+   end do
+   
+   ! we average by just dividing by the number of states
+   do x=1,n_act_orb
+     do v=1,n_act_orb
+       do u=1,n_act_orb
+         do t=1,n_act_orb
+           P0tuvx_peter(t,u,v,x)*=0.5D0/dble(N_states)
+         end do
+       end do
+     end do
+   end do
+   
+END_PROVIDER

devel/casscf/gradient.irp.f

@@ -8,15 +8,31 @@ BEGIN_PROVIDER [ integer, nMonoEx ]
   nMonoEx=n_core_inact_orb*n_act_orb+n_core_inact_orb*n_virt_orb+n_act_orb*n_virt_orb
 END_PROVIDER
 
+ BEGIN_PROVIDER [integer, n_c_a_prov]
+&BEGIN_PROVIDER [integer, n_c_v_prov]
+&BEGIN_PROVIDER [integer, n_a_v_prov]
+  implicit none
+  n_c_a_prov = n_core_inact_orb * n_act_orb
+  n_c_v_prov = n_core_inact_orb * n_virt_orb
+  n_a_v_prov = n_act_orb * n_virt_orb 
+ END_PROVIDER 
+
  BEGIN_PROVIDER [integer, excit, (2,nMonoEx)]
 &BEGIN_PROVIDER [character*3, excit_class, (nMonoEx)]
+&BEGIN_PROVIDER [integer, list_idx_c_a, (3,n_c_a_prov) ]
+&BEGIN_PROVIDER [integer, list_idx_c_v, (3,n_c_v_prov) ]
+&BEGIN_PROVIDER [integer, list_idx_a_v, (3,n_a_v_prov) ]
+&BEGIN_PROVIDER [integer, mat_idx_c_a, (n_core_inact_orb,n_act_orb)
+&BEGIN_PROVIDER [integer, mat_idx_c_v, (n_core_inact_orb,n_virt_orb)
+&BEGIN_PROVIDER [integer, mat_idx_a_v, (n_act_orb,n_virt_orb)
   BEGIN_DOC
   ! a list of the orbitals involved in the excitation
   END_DOC
   
   implicit none
-  integer                        :: i,t,a,ii,tt,aa,indx
+  integer                        :: i,t,a,ii,tt,aa,indx,indx_tmp
   indx=0
+  indx_tmp = 0
   do ii=1,n_core_inact_orb
     i=list_core_inact(ii)
     do tt=1,n_act_orb
@@ -25,9 +41,15 @@ END_PROVIDER
       excit(1,indx)=i
       excit(2,indx)=t
       excit_class(indx)='c-a'
+      indx_tmp += 1
+      list_idx_c_a(1,indx_tmp) = indx
+      list_idx_c_a(2,indx_tmp) = ii
+      list_idx_c_a(3,indx_tmp) = tt
+      mat_idx_c_a(ii,tt) = indx
     end do
   end do
   
+  indx_tmp = 0
   do ii=1,n_core_inact_orb
     i=list_core_inact(ii)
     do aa=1,n_virt_orb
@@ -36,9 +58,15 @@ END_PROVIDER
       excit(1,indx)=i
       excit(2,indx)=a
       excit_class(indx)='c-v'
+      indx_tmp += 1
+      list_idx_c_v(1,indx_tmp) = indx
+      list_idx_c_v(2,indx_tmp) = ii
+      list_idx_c_v(3,indx_tmp) = aa 
+      mat_idx_c_v(ii,aa) = indx
     end do
   end do
   
+  indx_tmp = 0
   do tt=1,n_act_orb
     t=list_act(tt)
     do aa=1,n_virt_orb
@@ -47,6 +75,11 @@ END_PROVIDER
       excit(1,indx)=t
       excit(2,indx)=a
       excit_class(indx)='a-v'
+      indx_tmp += 1
+      list_idx_a_v(1,indx_tmp) = indx
+      list_idx_a_v(2,indx_tmp) = tt
+      list_idx_a_v(3,indx_tmp) = aa
+      mat_idx_a_v(tt,aa) = indx
     end do
   end do
   
@@ -60,7 +93,9 @@ END_PROVIDER
   
 END_PROVIDER
 
-BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)]
+ BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)]
+&BEGIN_PROVIDER [real*8, norm_grad_vec2]
+&BEGIN_PROVIDER [real*8, norm_grad_vec2_tab, (3)]
   BEGIN_DOC
   ! calculate the orbital gradient <Psi| H E_pq |Psi> from density
   ! matrices and integrals; Siegbahn et al, Phys Scr 1980
@@ -69,13 +104,14 @@ BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)]
   implicit none
   integer                        :: i,t,a,indx
   real*8                         :: gradvec_it,gradvec_ia,gradvec_ta
-  real*8                         :: norm_grad
   
   indx=0
+  norm_grad_vec2_tab = 0.d0
   do i=1,n_core_inact_orb
     do t=1,n_act_orb
       indx+=1
       gradvec2(indx)=gradvec_it(i,t)
+      norm_grad_vec2_tab(1) += gradvec2(indx)*gradvec2(indx)
     end do
   end do
   
@@ -83,6 +119,7 @@ BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)]
     do a=1,n_virt_orb
       indx+=1
       gradvec2(indx)=gradvec_ia(i,a)
+      norm_grad_vec2_tab(2) += gradvec2(indx)*gradvec2(indx)
     end do
   end do
   
@@ -90,17 +127,23 @@ BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)]
     do a=1,n_virt_orb
       indx+=1
       gradvec2(indx)=gradvec_ta(t,a)
+      norm_grad_vec2_tab(3) += gradvec2(indx)*gradvec2(indx)
     end do
   end do
   
-  norm_grad=0.d0
+  norm_grad_vec2=0.d0
   do indx=1,nMonoEx
-    norm_grad+=gradvec2(indx)*gradvec2(indx)
+    norm_grad_vec2+=gradvec2(indx)*gradvec2(indx)
   end do
-  norm_grad=sqrt(norm_grad)
+  do i = 1, 3
+   norm_grad_vec2_tab(i) = dsqrt(norm_grad_vec2_tab(i))
+  enddo
+  norm_grad_vec2=sqrt(norm_grad_vec2)
+  if(bavard)then
    write(6,*)
-    write(6,*) ' Norm of the orbital gradient (via D, P and integrals): ', norm_grad
+   write(6,*) ' Norm of the orbital gradient (via D, P and integrals): ', norm_grad_vec2
    write(6,*)
+  endif
   
 END_PROVIDER
 

devel/casscf/hessian.irp.f

@@ -1,303 +1,5 @@
 use bitmasks
 
-BEGIN_PROVIDER [real*8, hessmat, (nMonoEx,nMonoEx)]
-  BEGIN_DOC
-  ! calculate the orbital hessian 2 <Psi| E_pq H E_rs |Psi>
-  ! + <Psi| E_pq E_rs H |Psi> + <Psi| E_rs E_pq H |Psi> by hand,
-  ! determinant per determinant, as for the gradient
-  !
-  ! we assume that we have natural active orbitals
-  END_DOC
-  implicit none
-  integer                        :: indx,ihole,ipart
-  integer                        :: jndx,jhole,jpart
-  character*3                    :: iexc,jexc
-  real*8                         :: res
-  
-  if (bavard) then
-    write(6,*) ' providing Hessian matrix hessmat '
-    write(6,*) '  nMonoEx = ',nMonoEx
-  endif
-  
-  do indx=1,nMonoEx
-    do jndx=1,nMonoEx
-      hessmat(indx,jndx)=0.D0
-    end do
-  end do
-  
-  do indx=1,nMonoEx
-    ihole=excit(1,indx)
-    ipart=excit(2,indx)
-    iexc=excit_class(indx)
-    do jndx=indx,nMonoEx
-      jhole=excit(1,jndx)
-      jpart=excit(2,jndx)
-      jexc=excit_class(jndx)
-      call calc_hess_elem(ihole,ipart,jhole,jpart,res)
-      hessmat(indx,jndx)=res
-      hessmat(jndx,indx)=res
-    end do
-  end do
-  
-END_PROVIDER
-
-subroutine calc_hess_elem(ihole,ipart,jhole,jpart,res)
-  BEGIN_DOC
-  ! eq 19 of Siegbahn et al, Physica Scripta 1980
-  ! we calculate  2 <Psi| E_pq H E_rs |Psi>
-  !  + <Psi| E_pq E_rs H |Psi> + <Psi| E_rs E_pq H |Psi>
-  ! average over all states is performed.
-  ! no transition between states.
-  END_DOC
-  implicit none
-  integer                        :: ihole,ipart,ispin,mu,istate
-  integer                        :: jhole,jpart,jspin
-  integer                        :: mu_pq, mu_pqrs, mu_rs, mu_rspq, nu_rs,nu
-  real*8                         :: res
-  integer(bit_kind), allocatable :: det_mu(:,:)
-  integer(bit_kind), allocatable :: det_nu(:,:)
-  integer(bit_kind), allocatable :: det_mu_pq(:,:)
-  integer(bit_kind), allocatable :: det_mu_rs(:,:)
-  integer(bit_kind), allocatable :: det_nu_rs(:,:)
-  integer(bit_kind), allocatable :: det_mu_pqrs(:,:)
-  integer(bit_kind), allocatable :: det_mu_rspq(:,:)
-  real*8                         :: i_H_psi_array(N_states),phase,phase2,phase3
-  real*8                         :: i_H_j_element
-  allocate(det_mu(N_int,2))
-  allocate(det_nu(N_int,2))
-  allocate(det_mu_pq(N_int,2))
-  allocate(det_mu_rs(N_int,2))
-  allocate(det_nu_rs(N_int,2))
-  allocate(det_mu_pqrs(N_int,2))
-  allocate(det_mu_rspq(N_int,2))
-  integer                        :: mu_pq_possible
-  integer                        :: mu_rs_possible
-  integer                        :: nu_rs_possible
-  integer                        :: mu_pqrs_possible
-  integer                        :: mu_rspq_possible
-  
-  res=0.D0
-  
-  ! the terms <0|E E H |0>
-  do mu=1,n_det
-    ! get the string of the determinant
-    call det_extract(det_mu,mu,N_int)
-    do ispin=1,2
-      ! do the monoexcitation pq on it
-      call det_copy(det_mu,det_mu_pq,N_int)
-      call do_signed_mono_excitation(det_mu,det_mu_pq,mu_pq          &
-          ,ihole,ipart,ispin,phase,mu_pq_possible)
-      if (mu_pq_possible.eq.1) then
-        ! possible, but not necessarily in the list
-        ! do the second excitation
-        do jspin=1,2
-          call det_copy(det_mu_pq,det_mu_pqrs,N_int)
-          call do_signed_mono_excitation(det_mu_pq,det_mu_pqrs,mu_pqrs&
-              ,jhole,jpart,jspin,phase2,mu_pqrs_possible)
-          ! excitation possible
-          if (mu_pqrs_possible.eq.1) then
-            call i_H_psi(det_mu_pqrs,psi_det,psi_coef,N_int          &
-                ,N_det,N_det,N_states,i_H_psi_array)
-            do istate=1,N_states
-              res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase*phase2
-            end do
-          end if
-          ! try the de-excitation with opposite sign
-          call det_copy(det_mu_pq,det_mu_pqrs,N_int)
-          call do_signed_mono_excitation(det_mu_pq,det_mu_pqrs,mu_pqrs&
-              ,jpart,jhole,jspin,phase2,mu_pqrs_possible)
-          phase2=-phase2
-          ! excitation possible
-          if (mu_pqrs_possible.eq.1) then
-            call i_H_psi(det_mu_pqrs,psi_det,psi_coef,N_int          &
-                ,N_det,N_det,N_states,i_H_psi_array)
-            do istate=1,N_states
-              res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase*phase2
-            end do
-          end if
-        end do
-      end if
-      ! exchange the notion of pq and rs
-      ! do the monoexcitation rs on the initial determinant
-      call det_copy(det_mu,det_mu_rs,N_int)
-      call do_signed_mono_excitation(det_mu,det_mu_rs,mu_rs          &
-          ,jhole,jpart,ispin,phase2,mu_rs_possible)
-      if (mu_rs_possible.eq.1) then
-        ! do the second excitation
-        do jspin=1,2
-          call det_copy(det_mu_rs,det_mu_rspq,N_int)
-          call do_signed_mono_excitation(det_mu_rs,det_mu_rspq,mu_rspq&
-              ,ihole,ipart,jspin,phase3,mu_rspq_possible)
-          ! excitation possible (of course, the result is outside the CAS)
-          if (mu_rspq_possible.eq.1) then
-            call i_H_psi(det_mu_rspq,psi_det,psi_coef,N_int          &
-                ,N_det,N_det,N_states,i_H_psi_array)
-            do istate=1,N_states
-              res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase2*phase3
-            end do
-          end if
-          ! we may try the de-excitation, with opposite sign
-          call det_copy(det_mu_rs,det_mu_rspq,N_int)
-          call do_signed_mono_excitation(det_mu_rs,det_mu_rspq,mu_rspq&
-              ,ipart,ihole,jspin,phase3,mu_rspq_possible)
-          phase3=-phase3
-          ! excitation possible (of course, the result is outside the CAS)
-          if (mu_rspq_possible.eq.1) then
-            call i_H_psi(det_mu_rspq,psi_det,psi_coef,N_int          &
-                ,N_det,N_det,N_states,i_H_psi_array)
-            do istate=1,N_states
-              res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase2*phase3
-            end do
-          end if
-        end do
-      end if
-      !
-      ! the operator E H E, we have to do a double loop over the determinants
-      !  we still have the determinant mu_pq and the phase in memory
-      if (mu_pq_possible.eq.1) then
-        do nu=1,N_det
-          call det_extract(det_nu,nu,N_int)
-          do jspin=1,2
-            call det_copy(det_nu,det_nu_rs,N_int)
-            call do_signed_mono_excitation(det_nu,det_nu_rs,nu_rs    &
-                ,jhole,jpart,jspin,phase2,nu_rs_possible)
-            ! excitation possible ?
-            if (nu_rs_possible.eq.1) then
-              call i_H_j(det_mu_pq,det_nu_rs,N_int,i_H_j_element)
-              do istate=1,N_states
-                res+=2.D0*i_H_j_element*psi_coef(mu,istate)          &
-                    *psi_coef(nu,istate)*phase*phase2
-              end do
-            end if
-          end do
-        end do
-      end if
-    end do
-  end do
-  
-  ! state-averaged Hessian
-  res*=1.D0/dble(N_states)
-  
-end subroutine calc_hess_elem
-
-BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
-  BEGIN_DOC
-  ! explicit hessian matrix from density matrices and integrals
-  ! of course, this will be used for a direct Davidson procedure later
-  ! we will not store the matrix in real life
-  ! formulas are broken down as functions for the 6 classes of matrix elements
-  !
-  END_DOC
-  implicit none
-  integer                        :: i,j,t,u,a,b,indx,jndx,bstart,ustart,indx_shift
-  
-  real*8                         :: hessmat_itju
-  real*8                         :: hessmat_itja
-  real*8                         :: hessmat_itua
-  real*8                         :: hessmat_iajb
-  real*8                         :: hessmat_iatb
-  real*8                         :: hessmat_taub
-  
-  if (bavard) then
-    write(6,*) ' providing Hessian matrix hessmat2 '
-    write(6,*) '  nMonoEx = ',nMonoEx
-  endif
-  
-  !$OMP PARALLEL DEFAULT(NONE) &
-  !$OMP SHARED(hessmat2,n_core_inact_orb,n_act_orb,n_virt_orb,nMonoEx) &
-  !$OMP PRIVATE(i,indx,jndx,j,ustart,t,u,a,bstart,indx_shift)
-
-  !$OMP DO
-  do i=1,n_core_inact_orb
-    do t=1,n_act_orb
-      indx = t + (i-1)*n_act_orb
-      jndx=indx
-      do j=i,n_core_inact_orb
-        if (i.eq.j) then
-          ustart=t
-        else
-          ustart=1
-        end if
-        do u=ustart,n_act_orb
-          hessmat2(jndx,indx)=hessmat_itju(i,t,j,u)
-          jndx+=1
-        end do
-      end do
-      do j=1,n_core_inact_orb
-        do a=1,n_virt_orb
-          hessmat2(jndx,indx)=hessmat_itja(i,t,j,a)
-          jndx+=1
-        end do
-      end do
-      do u=1,n_act_orb
-        do a=1,n_virt_orb
-          hessmat2(jndx,indx)=hessmat_itua(i,t,u,a)
-          jndx+=1
-        end do
-      end do
-    end do
-  end do
-  !$OMP END DO NOWAIT
-  
-  indx_shift = n_core_inact_orb*n_act_orb
-  !$OMP DO
-  do a=1,n_virt_orb
-    do i=1,n_core_inact_orb
-      indx = a + (i-1)*n_virt_orb + indx_shift
-      jndx=indx
-      do j=i,n_core_inact_orb
-        if (i.eq.j) then
-          bstart=a
-        else
-          bstart=1
-        end if
-        do b=bstart,n_virt_orb
-          hessmat2(jndx,indx)=hessmat_iajb(i,a,j,b)
-          jndx+=1
-        end do
-      end do
-      do t=1,n_act_orb
-        do b=1,n_virt_orb
-          hessmat2(jndx,indx)=hessmat_iatb(i,a,t,b)
-          jndx+=1
-        end do
-      end do
-    end do
-  end do
-  !$OMP END DO NOWAIT
-  
-  indx_shift += n_core_inact_orb*n_virt_orb
-  !$OMP DO 
-  do a=1,n_virt_orb
-    do t=1,n_act_orb
-      indx = a + (t-1)*n_virt_orb + indx_shift
-      jndx=indx
-      do u=t,n_act_orb
-        if (t.eq.u) then
-          bstart=a
-        else
-          bstart=1
-        end if
-        do b=bstart,n_virt_orb
-          hessmat2(jndx,indx)=hessmat_taub(t,a,u,b)
-          jndx+=1
-        end do
-      end do
-    end do
-  end do
-  !$OMP END DO 
-
-  !$OMP END PARALLEL
-  
-  do jndx=1,nMonoEx
-    do indx=1,jndx-1
-      hessmat2(indx,jndx) = hessmat2(jndx,indx)
-    enddo
-  enddo
-
-  
-END_PROVIDER
-
 real*8 function hessmat_itju(i,t,j,u)
   BEGIN_DOC
   ! the orbital hessian for core/inactive -> active, core/inactive -> active
@@ -654,3 +356,184 @@ BEGIN_PROVIDER [real*8, hessdiag, (nMonoEx)]
   !$OMP END PARALLEL
   
 END_PROVIDER
+
+
+BEGIN_PROVIDER [double precision, hessmat, (nMonoEx,nMonoEx)]
+ implicit none
+ integer                        :: i,j,t,u,a,b
+ integer                        :: indx,indx_tmp, jndx, jndx_tmp
+ integer                        :: ustart,bstart
+ real*8                         :: hessmat_itju
+ real*8                         :: hessmat_itja
+ real*8                         :: hessmat_itua
+ real*8                         :: hessmat_iajb
+ real*8                         :: hessmat_iatb
+ real*8                         :: hessmat_taub
+ !       c-a c-v a-v
+ !  c-a | X   X  X
+ !  c-v |     X  X 
+ !  a-v |        X
+
+  provide mo_two_e_integrals_in_map
+
+ hessmat = 0.d0
+
+ !$OMP PARALLEL DEFAULT(NONE) &
+ !$OMP SHARED(hessmat,n_c_a_prov,list_idx_c_a,n_core_inact_orb,n_act_orb,mat_idx_c_a) &
+ !$OMP PRIVATE(indx_tmp,indx,i,t,j,u,ustart,jndx)
+
+ !$OMP DO
+!!!! < Core-active| H |Core-active >
+ ! Core-active excitations 
+ do indx_tmp = 1, n_c_a_prov
+  indx = list_idx_c_a(1,indx_tmp)
+  i    = list_idx_c_a(2,indx_tmp)
+  t    = list_idx_c_a(3,indx_tmp)
+  ! Core-active excitations 
+  do j = 1, n_core_inact_orb
+   if (i.eq.j) then
+     ustart=t
+   else
+     ustart=1
+   end if
+   do u=ustart,n_act_orb
+    jndx = mat_idx_c_a(j,u)
+    hessmat(jndx,indx) = hessmat_itju(i,t,j,u)
+    hessmat(indx,jndx) = hessmat(jndx,indx)
+   enddo
+  enddo
+ enddo
+  !$OMP END DO NOWAIT
+  !$OMP END PARALLEL
+
+ !$OMP PARALLEL DEFAULT(NONE) &
+ !$OMP SHARED(hessmat,n_c_a_prov,n_c_v_prov,list_idx_c_a,list_idx_c_v) &
+ !$OMP PRIVATE(indx_tmp,jndx_tmp,indx,i,t,j,a,jndx)
+
+ !$OMP DO
+!!!! < Core-active| H |Core-VIRTUAL >
+ ! Core-active excitations 
+ do indx_tmp = 1, n_c_a_prov
+  indx = list_idx_c_a(1,indx_tmp)
+  i    = list_idx_c_a(2,indx_tmp)
+  t    = list_idx_c_a(3,indx_tmp)
+  ! Core-VIRTUAL excitations 
+  do jndx_tmp = 1, n_c_v_prov
+   jndx = list_idx_c_v(1,jndx_tmp)
+   j    = list_idx_c_v(2,jndx_tmp)
+   a    = list_idx_c_v(3,jndx_tmp)
+   hessmat(jndx,indx) = hessmat_itja(i,t,j,a)
+   hessmat(indx,jndx) = hessmat(jndx,indx)
+  enddo
+ enddo
+  !$OMP END DO NOWAIT
+  !$OMP END PARALLEL
+
+ !$OMP PARALLEL DEFAULT(NONE) &
+ !$OMP SHARED(hessmat,n_c_a_prov,n_a_v_prov,list_idx_c_a,list_idx_a_v) &
+ !$OMP PRIVATE(indx_tmp,jndx_tmp,indx,i,t,u,a,jndx)
+
+ !$OMP DO
+!!!! < Core-active| H |ACTIVE-VIRTUAL >
+ ! Core-active excitations 
+ do indx_tmp = 1, n_c_a_prov
+  indx = list_idx_c_a(1,indx_tmp)
+  i    = list_idx_c_a(2,indx_tmp)
+  t    = list_idx_c_a(3,indx_tmp)
+  ! ACTIVE-VIRTUAL excitations 
+  do jndx_tmp = 1, n_a_v_prov
+   jndx = list_idx_a_v(1,jndx_tmp)
+   u    = list_idx_a_v(2,jndx_tmp)
+   a    = list_idx_a_v(3,jndx_tmp)
+   hessmat(jndx,indx) = hessmat_itua(i,t,u,a)
+   hessmat(indx,jndx) = hessmat(jndx,indx)
+  enddo
+ enddo
+
+  !$OMP END DO NOWAIT
+  !$OMP END PARALLEL
+
+
+ if(hess_cv_cv)then
+ !$OMP PARALLEL DEFAULT(NONE) &
+ !$OMP SHARED(hessmat,n_c_v_prov,list_idx_c_v,n_core_inact_orb,n_virt_orb,mat_idx_c_v) &
+ !$OMP PRIVATE(indx_tmp,indx,i,a,j,b,bstart,jndx)
+  !$OMP DO
+!!!!! < Core-VIRTUAL | H |Core-VIRTUAL >
+  ! Core-VIRTUAL excitations 
+  do indx_tmp = 1, n_c_v_prov
+   indx = list_idx_c_v(1,indx_tmp)
+   i    = list_idx_c_v(2,indx_tmp)
+   a    = list_idx_c_v(3,indx_tmp)
+   ! Core-VIRTUAL excitations 
+   do j = 1, n_core_inact_orb
+    if (i.eq.j) then
+      bstart=a
+    else
+      bstart=1
+    end if
+    do b=bstart,n_virt_orb
+     jndx = mat_idx_c_v(j,b)
+     hessmat(jndx,indx) = hessmat_iajb(i,a,j,b)
+     hessmat(indx,jndx) = hessmat(jndx,indx)
+    enddo
+   enddo
+  enddo
+ 
+  !$OMP END DO NOWAIT
+  !$OMP END PARALLEL
+ endif
+
+ !$OMP PARALLEL DEFAULT(NONE) &
+ !$OMP SHARED(hessmat,n_c_v_prov,n_a_v_prov,list_idx_c_v,list_idx_a_v) &
+ !$OMP PRIVATE(indx_tmp,jndx_tmp,indx,i,a,t,b,jndx)
+
+ !$OMP DO
+!!!! < Core-VIRTUAL | H |Active-VIRTUAL >
+ ! Core-VIRTUAL excitations 
+ do indx_tmp = 1, n_c_v_prov
+  indx = list_idx_c_v(1,indx_tmp)
+  i    = list_idx_c_v(2,indx_tmp)
+  a    = list_idx_c_v(3,indx_tmp)
+  ! Active-VIRTUAL excitations 
+  do jndx_tmp = 1, n_a_v_prov
+   jndx = list_idx_a_v(1,jndx_tmp)
+   t    = list_idx_a_v(2,jndx_tmp)
+   b    = list_idx_a_v(3,jndx_tmp)
+   hessmat(jndx,indx) = hessmat_iatb(i,a,t,b)
+   hessmat(indx,jndx) = hessmat(jndx,indx)
+  enddo
+ enddo
+  !$OMP END DO NOWAIT
+  !$OMP END PARALLEL
+
+
+ !$OMP PARALLEL DEFAULT(NONE) &
+ !$OMP SHARED(hessmat,n_a_v_prov,list_idx_a_v,n_act_orb,n_virt_orb,mat_idx_a_v) &
+ !$OMP PRIVATE(indx_tmp,indx,t,a,u,b,bstart,jndx)
+
+ !$OMP DO
+!!!! < Active-VIRTUAL | H |Active-VIRTUAL >
+ ! Active-VIRTUAL excitations 
+ do indx_tmp = 1, n_a_v_prov
+  indx = list_idx_a_v(1,indx_tmp)
+  t    = list_idx_a_v(2,indx_tmp)
+  a    = list_idx_a_v(3,indx_tmp)
+  ! Active-VIRTUAL excitations 
+  do u=t,n_act_orb
+   if (t.eq.u) then
+     bstart=a
+   else
+     bstart=1
+   end if
+   do b=bstart,n_virt_orb
+    jndx = mat_idx_a_v(u,b)
+    hessmat(jndx,indx) = hessmat_taub(t,a,u,b)
+    hessmat(indx,jndx) = hessmat(jndx,indx)
+   enddo
+  enddo
+ enddo
+  !$OMP END DO NOWAIT
+  !$OMP END PARALLEL
+
+END_PROVIDER 

devel/casscf/hessian_old.irp.f

@@ -0,0 +1,310 @@
+
+use bitmasks
+BEGIN_PROVIDER [real*8, hessmat_old, (nMonoEx,nMonoEx)]
+  BEGIN_DOC
+  ! calculate the orbital hessian 2 <Psi| E_pq H E_rs |Psi>
+  ! + <Psi| E_pq E_rs H |Psi> + <Psi| E_rs E_pq H |Psi> by hand,
+  ! determinant per determinant, as for the gradient
+  !
+  ! we assume that we have natural active orbitals
+  END_DOC
+  implicit none
+  integer                        :: indx,ihole,ipart
+  integer                        :: jndx,jhole,jpart
+  character*3                    :: iexc,jexc
+  real*8                         :: res
+  
+  if (bavard) then
+    write(6,*) ' providing Hessian matrix hessmat_old '
+    write(6,*) '  nMonoEx = ',nMonoEx
+  endif
+  
+  do indx=1,nMonoEx
+    do jndx=1,nMonoEx
+      hessmat_old(indx,jndx)=0.D0
+    end do
+  end do
+  
+  do indx=1,nMonoEx
+    ihole=excit(1,indx)
+    ipart=excit(2,indx)
+    iexc=excit_class(indx)
+    do jndx=indx,nMonoEx
+      jhole=excit(1,jndx)
+      jpart=excit(2,jndx)
+      jexc=excit_class(jndx)
+      call calc_hess_elem(ihole,ipart,jhole,jpart,res)
+      hessmat_old(indx,jndx)=res
+      hessmat_old(jndx,indx)=res
+    end do
+  end do
+  
+END_PROVIDER
+
+subroutine calc_hess_elem(ihole,ipart,jhole,jpart,res)
+  BEGIN_DOC
+  ! eq 19 of Siegbahn et al, Physica Scripta 1980
+  ! we calculate  2 <Psi| E_pq H E_rs |Psi>
+  !  + <Psi| E_pq E_rs H |Psi> + <Psi| E_rs E_pq H |Psi>
+  ! average over all states is performed.
+  ! no transition between states.
+  END_DOC
+  implicit none
+  integer                        :: ihole,ipart,ispin,mu,istate
+  integer                        :: jhole,jpart,jspin
+  integer                        :: mu_pq, mu_pqrs, mu_rs, mu_rspq, nu_rs,nu
+  real*8                         :: res
+  integer(bit_kind), allocatable :: det_mu(:,:)
+  integer(bit_kind), allocatable :: det_nu(:,:)
+  integer(bit_kind), allocatable :: det_mu_pq(:,:)
+  integer(bit_kind), allocatable :: det_mu_rs(:,:)
+  integer(bit_kind), allocatable :: det_nu_rs(:,:)
+  integer(bit_kind), allocatable :: det_mu_pqrs(:,:)
+  integer(bit_kind), allocatable :: det_mu_rspq(:,:)
+  real*8                         :: i_H_psi_array(N_states),phase,phase2,phase3
+  real*8                         :: i_H_j_element
+  allocate(det_mu(N_int,2))
+  allocate(det_nu(N_int,2))
+  allocate(det_mu_pq(N_int,2))
+  allocate(det_mu_rs(N_int,2))
+  allocate(det_nu_rs(N_int,2))
+  allocate(det_mu_pqrs(N_int,2))
+  allocate(det_mu_rspq(N_int,2))
+  integer                        :: mu_pq_possible
+  integer                        :: mu_rs_possible
+  integer                        :: nu_rs_possible
+  integer                        :: mu_pqrs_possible
+  integer                        :: mu_rspq_possible
+  
+  res=0.D0
+  
+  ! the terms <0|E E H |0>
+  do mu=1,n_det
+    ! get the string of the determinant
+    call det_extract(det_mu,mu,N_int)
+    do ispin=1,2
+      ! do the monoexcitation pq on it
+      call det_copy(det_mu,det_mu_pq,N_int)
+      call do_signed_mono_excitation(det_mu,det_mu_pq,mu_pq          &
+          ,ihole,ipart,ispin,phase,mu_pq_possible)
+      if (mu_pq_possible.eq.1) then
+        ! possible, but not necessarily in the list
+        ! do the second excitation
+        do jspin=1,2
+          call det_copy(det_mu_pq,det_mu_pqrs,N_int)
+          call do_signed_mono_excitation(det_mu_pq,det_mu_pqrs,mu_pqrs&
+              ,jhole,jpart,jspin,phase2,mu_pqrs_possible)
+          ! excitation possible
+          if (mu_pqrs_possible.eq.1) then
+            call i_H_psi(det_mu_pqrs,psi_det,psi_coef,N_int          &
+                ,N_det,N_det,N_states,i_H_psi_array)
+            do istate=1,N_states
+              res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase*phase2
+            end do
+          end if
+          ! try the de-excitation with opposite sign
+          call det_copy(det_mu_pq,det_mu_pqrs,N_int)
+          call do_signed_mono_excitation(det_mu_pq,det_mu_pqrs,mu_pqrs&
+              ,jpart,jhole,jspin,phase2,mu_pqrs_possible)
+          phase2=-phase2
+          ! excitation possible
+          if (mu_pqrs_possible.eq.1) then
+            call i_H_psi(det_mu_pqrs,psi_det,psi_coef,N_int          &
+                ,N_det,N_det,N_states,i_H_psi_array)
+            do istate=1,N_states
+              res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase*phase2
+            end do
+          end if
+        end do
+      end if
+      ! exchange the notion of pq and rs
+      ! do the monoexcitation rs on the initial determinant
+      call det_copy(det_mu,det_mu_rs,N_int)
+      call do_signed_mono_excitation(det_mu,det_mu_rs,mu_rs          &
+          ,jhole,jpart,ispin,phase2,mu_rs_possible)
+      if (mu_rs_possible.eq.1) then
+        ! do the second excitation
+        do jspin=1,2
+          call det_copy(det_mu_rs,det_mu_rspq,N_int)
+          call do_signed_mono_excitation(det_mu_rs,det_mu_rspq,mu_rspq&
+              ,ihole,ipart,jspin,phase3,mu_rspq_possible)
+          ! excitation possible (of course, the result is outside the CAS)
+          if (mu_rspq_possible.eq.1) then
+            call i_H_psi(det_mu_rspq,psi_det,psi_coef,N_int          &
+                ,N_det,N_det,N_states,i_H_psi_array)
+            do istate=1,N_states
+              res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase2*phase3
+            end do
+          end if
+          ! we may try the de-excitation, with opposite sign
+          call det_copy(det_mu_rs,det_mu_rspq,N_int)
+          call do_signed_mono_excitation(det_mu_rs,det_mu_rspq,mu_rspq&
+              ,ipart,ihole,jspin,phase3,mu_rspq_possible)
+          phase3=-phase3
+          ! excitation possible (of course, the result is outside the CAS)
+          if (mu_rspq_possible.eq.1) then
+            call i_H_psi(det_mu_rspq,psi_det,psi_coef,N_int          &
+                ,N_det,N_det,N_states,i_H_psi_array)
+            do istate=1,N_states
+              res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase2*phase3
+            end do
+          end if
+        end do
+      end if
+      !
+      ! the operator E H E, we have to do a double loop over the determinants
+      !  we still have the determinant mu_pq and the phase in memory
+      if (mu_pq_possible.eq.1) then
+        do nu=1,N_det
+          call det_extract(det_nu,nu,N_int)
+          do jspin=1,2
+            call det_copy(det_nu,det_nu_rs,N_int)
+            call do_signed_mono_excitation(det_nu,det_nu_rs,nu_rs    &
+                ,jhole,jpart,jspin,phase2,nu_rs_possible)
+            ! excitation possible ?
+            if (nu_rs_possible.eq.1) then
+              call i_H_j(det_mu_pq,det_nu_rs,N_int,i_H_j_element)
+              do istate=1,N_states
+                res+=2.D0*i_H_j_element*psi_coef(mu,istate)          &
+                    *psi_coef(nu,istate)*phase*phase2
+              end do
+            end if
+          end do
+        end do
+      end if
+    end do
+  end do
+  
+  ! state-averaged Hessian
+  res*=1.D0/dble(N_states)
+  
+end subroutine calc_hess_elem
+
+BEGIN_PROVIDER [real*8, hessmat_peter, (nMonoEx,nMonoEx)]
+  BEGIN_DOC
+  ! explicit hessian matrix from density matrices and integrals
+  ! of course, this will be used for a direct Davidson procedure later
+  ! we will not store the matrix in real life
+  ! formulas are broken down as functions for the 6 classes of matrix elements
+  !
+  END_DOC
+  implicit none
+  integer                        :: i,j,t,u,a,b,indx,jndx,bstart,ustart,indx_shift
+  
+  real*8                         :: hessmat_itju
+  real*8                         :: hessmat_itja
+  real*8                         :: hessmat_itua
+  real*8                         :: hessmat_iajb
+  real*8                         :: hessmat_iatb
+  real*8                         :: hessmat_taub
+  
+  if (bavard) then
+    write(6,*) ' providing Hessian matrix hessmat_peter '
+    write(6,*) '  nMonoEx = ',nMonoEx
+  endif
+  provide mo_two_e_integrals_in_map
+  
+  !$OMP PARALLEL DEFAULT(NONE) &
+  !$OMP SHARED(hessmat_peter,n_core_inact_orb,n_act_orb,n_virt_orb,nMonoEx) &
+  !$OMP PRIVATE(i,indx,jndx,j,ustart,t,u,a,bstart,indx_shift)
+
+  !$OMP DO
+  ! (DOUBLY OCCUPIED ---> ACT ) 
+  do i=1,n_core_inact_orb
+    do t=1,n_act_orb
+      indx = t + (i-1)*n_act_orb
+      jndx=indx
+      ! (DOUBLY OCCUPIED ---> ACT )
+      do j=i,n_core_inact_orb
+        if (i.eq.j) then
+          ustart=t
+        else
+          ustart=1
+        end if
+        do u=ustart,n_act_orb
+          hessmat_peter(jndx,indx)=hessmat_itju(i,t,j,u)
+          jndx+=1
+        end do
+      end do
+      ! (DOUBLY OCCUPIED ---> VIRTUAL) 
+      do j=1,n_core_inact_orb
+        do a=1,n_virt_orb
+          hessmat_peter(jndx,indx)=hessmat_itja(i,t,j,a)
+          jndx+=1
+        end do
+      end do
+      ! (ACTIVE ---> VIRTUAL) 
+      do u=1,n_act_orb
+        do a=1,n_virt_orb
+          hessmat_peter(jndx,indx)=hessmat_itua(i,t,u,a)
+          jndx+=1
+        end do
+      end do
+    end do
+  end do
+  !$OMP END DO NOWAIT
+  
+  indx_shift = n_core_inact_orb*n_act_orb
+  !$OMP DO
+  ! (DOUBLY OCCUPIED ---> VIRTUAL) 
+  do a=1,n_virt_orb
+    do i=1,n_core_inact_orb
+      indx = a + (i-1)*n_virt_orb + indx_shift
+      jndx=indx
+      ! (DOUBLY OCCUPIED ---> VIRTUAL) 
+      do j=i,n_core_inact_orb
+        if (i.eq.j) then
+          bstart=a
+        else
+          bstart=1
+        end if
+        do b=bstart,n_virt_orb
+          hessmat_peter(jndx,indx)=hessmat_iajb(i,a,j,b)
+          jndx+=1
+        end do
+      end do
+      ! (ACT ---> VIRTUAL) 
+      do t=1,n_act_orb
+        do b=1,n_virt_orb
+          hessmat_peter(jndx,indx)=hessmat_iatb(i,a,t,b)
+          jndx+=1
+        end do
+      end do
+    end do
+  end do
+  !$OMP END DO NOWAIT
+  
+  indx_shift += n_core_inact_orb*n_virt_orb
+  !$OMP DO 
+  ! (ACT ---> VIRTUAL) 
+  do a=1,n_virt_orb
+    do t=1,n_act_orb
+      indx = a + (t-1)*n_virt_orb + indx_shift
+      jndx=indx
+      ! (ACT ---> VIRTUAL) 
+      do u=t,n_act_orb
+        if (t.eq.u) then
+          bstart=a
+        else
+          bstart=1
+        end if
+        do b=bstart,n_virt_orb
+          hessmat_peter(jndx,indx)=hessmat_taub(t,a,u,b)
+          jndx+=1
+        end do
+      end do
+    end do
+  end do
+  !$OMP END DO 
+
+  !$OMP END PARALLEL
+  
+  do jndx=1,nMonoEx
+    do indx=1,jndx-1
+      hessmat_peter(indx,jndx) = hessmat_peter(jndx,indx)
+    enddo
+  enddo
+
+  
+END_PROVIDER
+

devel/casscf/neworbs.irp.f

@@ -1,4 +1,5 @@
-BEGIN_PROVIDER [real*8, SXmatrix, (nMonoEx+1,nMonoEx+1)]
+ BEGIN_PROVIDER [real*8, SXmatrix, (nMonoEx+1,nMonoEx+1)]
+&BEGIN_PROVIDER [integer, n_guess_sx_mat ]
   implicit none
   BEGIN_DOC
   ! Single-excitation matrix
@@ -16,24 +17,34 @@ BEGIN_PROVIDER [real*8, SXmatrix, (nMonoEx+1,nMonoEx+1)]
     SXmatrix(1,i+1)=gradvec2(i)
     SXmatrix(1+i,1)=gradvec2(i)
   end do
-  
+  if(diag_hess_cas)then  
+   do i = 1, nMonoEx
+    SXmatrix(i+1,i+1) = hessdiag(i)
+   enddo
+  else
    do i=1,nMonoEx
      do j=1,nMonoEx
-      SXmatrix(i+1,j+1)=hessmat2(i,j)
+       SXmatrix(i+1,j+1)=hessmat(i,j)
-      SXmatrix(j+1,i+1)=hessmat2(i,j)
+       SXmatrix(j+1,i+1)=hessmat(i,j)
      end do
    end do
+  endif
   
   do i = 1, nMonoEx
    SXmatrix(i+1,i+1) += level_shift_casscf
   enddo
+  n_guess_sx_mat = 1
+  do i = 1, nMonoEx
+   if(SXmatrix(i+1,i+1).lt.0.d0 )then
+    n_guess_sx_mat += 1
+   endif
+  enddo
   if (bavard) then
     do i=2,nMonoEx
-      write(6,*) ' diagonal of the Hessian : ',i,hessmat2(i,i)
+      write(6,*) ' diagonal of the Hessian : ',i,hessmat(i,i)
     end do
   end if
   
-  
 END_PROVIDER
 
  BEGIN_PROVIDER [real*8, SXeigenvec, (nMonoEx+1,nMonoEx+1)]
@@ -42,11 +53,32 @@ END_PROVIDER
   BEGIN_DOC
   ! Eigenvectors/eigenvalues of the single-excitation matrix
   END_DOC
+  if(nMonoEx+1.gt.n_det_max_full)then
+   if(bavard)then
+    print*,'Using the Davidson algorithm to diagonalize the SXmatrix'
+   endif
+   double precision, allocatable :: u_in(:,:),energies(:)
+   allocate(u_in(nMonoEx+1,n_states_diag),energies(n_guess_sx_mat))
+   call davidson_diag_sx_mat(n_guess_sx_mat, u_in, energies)
+   integer :: i,j
+   SXeigenvec = 0.d0
+   SXeigenval = 0.d0
+   do i = 1, n_guess_sx_mat
+    SXeigenval(i) = energies(i)
+    do j = 1, nMonoEx+1
+     SXeigenvec(j,i) = u_in(j,i)
+    enddo
+   enddo
+  else
+   if(bavard)then
+    print*,'Diagonalize the SXmatrix with Jacobi'
+   endif
    call lapack_diag(SXeigenval,SXeigenvec,SXmatrix,nMonoEx+1,nMonoEx+1)
+  endif
   if (bavard) then
-    write(6,*) ' SXdiag : lowest 5 eigenvalues '
+    write(6,*) ' SXdiag : lowest eigenvalues '
     write(6,*) ' 1 - ',SXeigenval(1),SXeigenvec(1,1)
-    if(nmonoex.gt.0)then
+    if(n_guess_sx_mat.gt.0)then
      write(6,*) ' 2 - ',SXeigenval(2),SXeigenvec(1,2)
      write(6,*) ' 3 - ',SXeigenval(3),SXeigenvec(1,3)
      write(6,*) ' 4 - ',SXeigenval(4),SXeigenvec(1,4)
@@ -77,8 +109,8 @@ END_PROVIDER
   best_vector_ovrlp_casscf = -1000
   do i=1,nMonoEx+1
     if (SXeigenval(i).lt.0.D0) then
-      if (abs(SXeigenvec(1,i)).gt.best_overlap_casscf) then
+      if (dabs(SXeigenvec(1,i)).gt.best_overlap_casscf) then
-        best_overlap_casscf=abs(SXeigenvec(1,i))
+        best_overlap_casscf=dabs(SXeigenvec(1,i))
         best_vector_ovrlp_casscf = i
       end if
     end if

devel/casscf/swap_orb.irp.f

@@ -45,12 +45,12 @@
   imono = max_overlap(i)
   iorb = excit(1,imono)
   jorb = excit(2,imono)
-  if (excit_class(imono) == "c-a" .and.hessmat2(imono,imono).gt.0.d0)then ! core --> active rotation
+  if (excit_class(imono) == "c-a" .and.hessmat(imono,imono).gt.0.d0)then ! core --> active rotation
    n_orb_swap += 1
    orb_swap(1,n_orb_swap) = iorb ! core 
    orb_swap(2,n_orb_swap) = jorb ! active
    index_orb_swap(n_orb_swap) = imono
-  else if (excit_class(imono) == "a-v" .and.hessmat2(imono,imono).gt.0.d0)then ! active --> virtual rotation
+  else if (excit_class(imono) == "a-v" .and.hessmat(imono,imono).gt.0.d0)then ! active --> virtual rotation
    n_orb_swap += 1
    orb_swap(1,n_orb_swap) = jorb ! virtual 
    orb_swap(2,n_orb_swap) = iorb ! active

devel/dmc_dress/EZFIO.cfg

@@ -0,0 +1,6 @@
+[dmc_delta_h]
+type: double precision
+doc: Dressing matrix obtained from DMC
+size: (determinants.n_det)
+interface: ezfio, provider
+

devel/dmc_dress/NEED

@@ -0,0 +1,3 @@
+selectors_full
+generators_full
+davidson_dressed

devel/dmc_dress/README.rst

@@ -0,0 +1,4 @@
+=========
+dmc_dress
+=========
+

devel/dmc_dress/dmc_dress.irp.f

@@ -0,0 +1,36 @@
+program dmc_dress
+ implicit none
+ BEGIN_DOC
+! Program that extracts the lowest states of the Hamiltonian dressed by the QMC
+! dressing vector stored in :option:`dmc_dressing dmc_delta_h`
+!
+ END_DOC
+ read_wf = .True.
+ touch read_wf
+ call pre
+ call routine
+ call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
+end
+
+subroutine pre
+ implicit none
+ double precision, allocatable :: left(:,:), right(:,:), tmp(:,:), res(:,:)
+ integer :: i
+ allocate (left(1,1:N_det), right(1:N_det,1), tmp(1:N_det,1), res(1,1))
+ left(1,1:N_det) = psi_coef(1:N_det,1)
+ right(1:N_det,1) = psi_coef(1:N_det,1)
+
+ tmp(1:N_det,1:1) = matmul(h_matrix_dressed(1:N_det,1:N_det), right(1:N_det,1:1))
+ res(1:1,1:1) = matmul(left(1:1,1:N_det), tmp(1:N_det,1:1))
+ print *,  'E_in = ', res(1,1)
+ do i=1,N_det
+ print *,  'HPsi/c0 = ', tmp(i,1)/psi_coef(i,1)  
+ enddo
+end
+subroutine routine
+ implicit none
+ psi_coef(1:N_det,1) = ci_eigenvectors_dressed(1:N_det,1)
+ print*,'N_det = ',N_det
+ print *, 'E = ', ci_energy_dressed(1) + nuclear_repulsion
+ SOFT_TOUCH psi_coef
+end

devel/dmc_dress/dress.py

@@ -0,0 +1,40 @@
+#!/usr/bin/env python
+
+import numpy as np
+import subprocess
+import sys
+import os
+
+QP_PATH=os.environ["QP_ROOT"]+"/external/ezfio/Python/"
+
+sys.path.insert(0,QP_PATH)
+
+from ezfio import ezfio
+
+def read_hamiltonian(inp):
+    text = subprocess.run(["qmcchem", "result", inp], capture_output=True).stdout
+    inside = None
+    h = []
+    s = []
+    norm = None
+    for line in text.splitlines():
+       line = str(line)
+       print (line)
+       if "Psi_norm :" in line:
+           norm = float(line.split()[3])
+       if "]" in line:
+           inside = None
+       if inside == "H":
+          data = line.split()
+          h.append(float(data[3]))
+       elif "Ci_dress" in line:
+           inside = "H"
+    h = np.array(h)/norm
+
+    return h
+
+
+h = read_hamiltonian(sys.argv[1])
+ezfio.set_file(sys.argv[1])
+ezfio.set_dmc_dress_dmc_delta_h(h)
+print(h)

devel/dmc_dress/dressing_vector.irp.f

@@ -0,0 +1,33 @@
+ BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
+&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! \Delta_{state-specific}. \Psi
+ ! Diagonal element is divided by 2 because Delta = D + D^t
+ END_DOC
+
+ integer :: i,ii,k,j, l
+ double precision :: f, tmp
+ double precision, allocatable :: delta(:)
+
+ allocate(delta(N_det))
+ delta(1:N_det) = dmc_delta_h(1:N_det)
+
+ call dset_order(delta,psi_bilinear_matrix_order_reverse,N_det)
+
+ dressing_column_h(:,:) = 0.d0
+ dressing_column_s(:,:) = 0.d0
+
+ l = dressed_column_idx(1)
+ do j = 1, n_det
+   if (j == l) cycle
+   dressing_column_h(j,1)  = delta(j) 
+   dressing_column_h(l,1) -= psi_coef(j,1) * delta(j) / psi_coef(l,1)
+ enddo
+ dressing_column_h(l,1) += delta(l) 
+ dressing_column_h(l,1) *= 0.5d0
+
+END_PROVIDER
+
+
+

devel/fci_complete/EZFIO.cfg

@@ -0,0 +1,6 @@
+[energy]
+type: double precision
+doc: Calculated Selected |FCI| energy
+interface: ezfio
+size: (determinants.n_states)
+

devel/fci_complete/NEED

@@ -0,0 +1,3 @@
+davidson_undressed
+hartree_fock
+determinants

devel/fci_complete/README.rst

@@ -0,0 +1,4 @@
+===
+mpn
+===
+

devel/fci_complete/fci_complete.irp.f

@@ -0,0 +1,8 @@
+program fci_complete
+
+  call generate_fci_space
+  call diagonalize_ci
+
+end
+
+

devel/fci_complete/generate_fci.irp.f

@@ -0,0 +1,85 @@
+subroutine generate_fci_space
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+! Generates the complete FCI space
+  END_DOC
+  integer :: i, sze, ncore
+  integer(bit_kind) :: o(N_int,2)
+  integer(bit_kind) :: u, coremask
+
+
+  ncore = 0
+  coremask = 0_bit_kind
+  do i=1,mo_num
+    if (trim(mo_class(i)) == 'Core') then
+      ncore += 1
+      coremask = ibset(coremask,i-1)
+    endif
+  enddo
+  o(1,1) = iand(full_ijkl_bitmask(1),not(coremask))
+  o(1,2) = 0_bit_kind
+
+  integer :: norb
+  norb = mo_num
+  do i=1,mo_num
+    if (trim(mo_class(i)) == 'Deleted') then
+      norb -= 1
+      o(1,1) = ibclr(o(1,1) ,i-1)
+    endif
+  enddo
+
+  if (norb > 64) then
+     stop 'No more than 64 MOs'
+  endif
+
+  call configuration_to_dets_size(act_bitmask,n_det_alpha_unique,elec_alpha_num-ncore,N_int)
+  TOUCH n_det_alpha_unique
+
+  integer :: k,n,m, t, t1, t2
+  k=0
+  n = elec_alpha_num
+  m = norb - n
+  n = n
+
+  u = shiftl(1_bit_kind,n) -1
+  do while (u < shiftl(1_bit_kind,n+m))
+    if (iand(coremask, u) == coremask) then
+      k = k+1
+      psi_det_alpha_unique(1,k) = u
+    endif
+    t = ior(u,u-1)
+    t1 = t+1
+IRP_IF WITHOUT_TRAILZ
+    t2 = shiftr((iand(not(t),t1)-1), popcnt(ieor(u,u-1)))
+IRP_ELSE
+    t2 = shiftr((iand(not(t),t1)-1), trailz(u)+1)
+IRP_ENDIF
+    u = ior(t1,t2)
+  enddo
+
+
+  call configuration_to_dets_size(act_bitmask,n_det_beta_unique,elec_beta_num-ncore,N_int)
+  TOUCH n_det_beta_unique
+
+  k=0
+  n = elec_beta_num
+  m = norb - n
+  u = shiftl(1_bit_kind,n) -1
+  do while (u < shiftl(1_bit_kind,n+m))
+    if (iand(coremask, u) == coremask) then
+      k = k+1
+      psi_det_beta_unique(1,k) = u
+    endif
+    t = ior(u,u-1)
+    t1 = t+1
+    t2 = shiftr((iand(not(t),t1)-1), trailz(u)+1)
+    u = ior(t1,t2)
+  enddo
+
+  call generate_all_alpha_beta_det_products
+
+  print *, 'Ndet = ', N_det
+
+end
+

devel/mpn/generate_fci.irp.f

@@ -40,7 +40,11 @@ subroutine generate_fci_space
     endif
     t = ior(u,u-1)
     t1 = t+1
+IRP_IF WITHOUT_TRAILZ
+    t2 = shiftr((iand(not(t),t1)-1), popcnt(ieor(u,u-1)))
+IRP_ELSE
     t2 = shiftr((iand(not(t),t1)-1), trailz(u)+1)
+IRP_ENDIF
     u = ior(t1,t2)
   enddo
 
@@ -59,7 +63,11 @@ subroutine generate_fci_space
     endif
     t = ior(u,u-1)
     t1 = t+1
+IRP_IF WITHOUT_TRAILZ
+    t2 = shiftr((iand(not(t),t1)-1), popcnt(ieor(u,u-1)))
+IRP_ELSE
     t2 = shiftr((iand(not(t),t1)-1), trailz(u)+1)
+IRP_ENDIF
     u = ior(t1,t2)
   enddo
 

devel/qmcchem/qmc_e_curve.irp.f

@@ -6,16 +6,13 @@ program e_curve
   integer, allocatable :: iorder(:)
   double precision , allocatable :: norm_sort(:)
   double precision :: e_0(N_states)
-  PROVIDE mo_two_e_integrals_in_map
+  PROVIDE mo_two_e_integrals_in_map mo_one_e_integrals
 
   nab = n_det_alpha_unique+n_det_beta_unique
   allocate ( norm_sort(0:nab), iorder(0:nab) )
 
   double precision, allocatable  :: u_t(:,:), v_t(:,:), s_t(:,:)
   double precision, allocatable  :: u_0(:,:), v_0(:,:)
-  allocate(u_t(N_states,N_det),v_t(N_states,N_det),s_t(N_states,N_det))
-  allocate(u_0(N_states,N_det),v_0(N_states,N_det))
-
 
 
   norm_sort(0) = 0.d0
@@ -37,6 +34,7 @@ program e_curve
   endif
 
   PROVIDE psi_bilinear_matrix_values nuclear_repulsion
+
   print *,  ''
   print *,  '=============================='
   print *,  'Energies at different cut-offs'
@@ -47,16 +45,21 @@ program e_curve
   print *,  '=========================================================='
   double precision :: thresh
   integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:)
+  integer :: na, nb
   thresh = 1.d-10
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
   do j=0,nab
     i = iorder(j)
     if (i<0) then
+      nb -= 1
       do k=1,n_det
         if (psi_bilinear_matrix_columns(k) == -i) then
           psi_bilinear_matrix_values(k,1) = 0.d0
         endif
       enddo
     else
+      na -= 1
       do k=1,n_det
         if (psi_bilinear_matrix_rows(k) ==  i) then
           psi_bilinear_matrix_values(k,1) = 0.d0
@@ -67,27 +70,11 @@ program e_curve
       cycle
     endif
 
-    u_0 = psi_bilinear_matrix_values(1:N_det,1:N_states)
+    do k=1,N_states
-    v_t = 0.d0
+      psi_coef(1:N_det,k) = psi_bilinear_matrix_values(1:N_det,k)
-    s_t = 0.d0
+      call dset_order(psi_coef(1,k),psi_bilinear_matrix_order_reverse,N_det)
-    call dtranspose(                                                   &
-        u_0,                                                           &
-        size(u_0, 1),                                                  &
-        u_t,                                                           &
-        size(u_t, 1),                                                  &
-        N_det, N_states)
-    call H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_states,N_det,1,N_det,0,1)
-    call dtranspose(                                                   &
-        v_t,                                                           &
-        size(v_t, 1),                                                  &
-        v_0,                                                           &
-        size(v_0, 1),                                                  &
-        N_states, N_det)
-    
-    double precision, external :: u_dot_u, u_dot_v
-    do i=1,N_states
-      e_0(i) = u_dot_v(v_t(1,i),u_0(1,i),N_det)/u_dot_u(u_0(1,i),N_det)
     enddo
+    TOUCH psi_det psi_coef
 
     m = 0
     do k=1,n_det
@@ -100,10 +87,18 @@ program e_curve
        exit
     endif
     E = E_0(1) + nuclear_repulsion
-    norm = u_dot_u(u_0(1,1),N_det)
+
-    print '(E9.1,2X,I8,2X,F10.2,2X,F10.8,2X,F12.6)',  thresh, m, &
+    double precision :: cost0, cost
-      dble( elec_alpha_num**3 + elec_alpha_num**2 * (nab-1) ) / &
+    cost0 = elec_alpha_num**3 + elec_beta_num**3
-      dble( elec_alpha_num**3 + elec_alpha_num**2 * (j-1)), norm, E
+    cost = (na-1) * elec_alpha_num**2 + &
+           (nb-1) * elec_beta_num**2 + &
+            elec_alpha_num**3 + elec_beta_num**3
+    cost = cost/cost0
+
+    double precision :: u_dot_u
+    norm = dsqrt(u_dot_u(psi_coef(1,1),N_det))
+    print '(E9.1,2X,I8,2X,F10.2,2X,F10.8,2X,F15.10)',  thresh, m, &
+      cost,  norm, psi_energy(1)
     thresh = thresh * dsqrt(10.d0)
   enddo
   print *,  '=========================================================='

devel/qmcchem/qmc_e_curve2.irp.f

@@ -0,0 +1,75 @@
+program e_curve
+  use bitmasks
+  implicit none
+  integer :: i,j,k, kk, nab, m, l
+  double precision :: norm, E, hij, num, ci, cj
+  double precision :: e_0(N_states)
+  double precision, allocatable :: psi_save(:)
+  PROVIDE mo_two_e_integrals_in_map mo_one_e_integrals
+
+  if (.not.read_wf) then
+    stop 'Please set read_wf to true'
+  endif
+
+  PROVIDE psi_bilinear_matrix nuclear_repulsion
+  PROVIDE psi_coef_sorted psi_det psi_coef
+  print *,  ''
+  print *,  '=============================='
+  print *,  'Energies at different cut-offs'
+  print *,  '=============================='
+  print *,  ''
+  print *,  '=========================================================='
+  print '(A8,2X,A8,2X,A12,2X,A10,2X,A12)',  'Thresh.', 'Ndet', 'Cost', 'Norm', 'E'
+  print *,  '=========================================================='
+  double precision :: thresh
+  integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:)
+  thresh = 1.d-10
+  integer :: n_det_prime
+
+  nab = n_det_alpha_unique+n_det_beta_unique
+
+  allocate(psi_save(1:N_det))
+  psi_save(1:N_det) = psi_coef(1:N_det,1)
+  do while (thresh  < 1.d0)
+    norm = 0.d0
+    n_det_prime = n_det
+    do k=1,n_det
+      psi_coef(k,1) = psi_save(k)
+      if (dabs(psi_coef(k,1)) < thresh) then
+        psi_coef(k,1) = 0.d0
+        n_det_prime -= 1
+      endif
+      norm = norm + psi_coef(k,1)**2
+    enddo
+    TOUCH psi_coef psi_det
+    norm = norm/dsqrt(norm)
+    psi_coef(:,1) = psi_coef(:,1)/norm
+
+    integer :: na, nb
+    na = 0
+    do k=1,n_det_alpha_unique
+      if (det_alpha_norm(k) > 0.d0) then
+        na += 1
+      endif
+    enddo
+    nb = 0
+    do k=1,n_det_beta_unique
+      if (det_beta_norm(k) > 0.d0) then
+        nb += 1
+      endif
+    enddo
+    E = psi_energy(1)
+    double precision :: cost0, cost
+    cost0 = elec_alpha_num**3 + elec_beta_num**3
+    cost = (na-1) * elec_alpha_num**2 + &
+           (nb-1) * elec_beta_num**2 + &
+            elec_alpha_num**3 + elec_beta_num**3
+    cost = cost/cost0
+    print '(E9.1,2X,I8,2X,F10.2,2X,F10.8,2X,F15.10)',  thresh, n_det_prime, &
+      cost, norm, E
+    thresh = thresh * dsqrt(10.d0)
+  enddo
+  print *,  '=========================================================='
+
+end
+

devel/svdwf/ab_products.irp.f

@@ -0,0 +1,13 @@
+program abproducts
+  implicit none
+  read_wf = .True.
+  TOUCH read_wf
+  call run
+end
+
+subroutine run
+  implicit none
+  call generate_all_alpha_beta_det_products
+  call diagonalize_ci
+  call save_wavefunction
+end

devel/svdwf/buildpsi_diagSVDit_modif_v2.irp.f

@@ -0,0 +1,465 @@
+program buildpsi_diagSVDit_modif_v2
+
+  implicit none
+
+  BEGIN_DOC
+  ! perturbative approach to build psi_postsvd
+  END_DOC
+
+  read_wf = .True.
+  TOUCH read_wf
+
+  PROVIDE N_int
+
+  call run()
+end
+
+
+subroutine run
+
+  USE OMP_LIB
+
+  implicit none
+
+  integer(bit_kind)             :: det1(N_int,2), det2(N_int,2)
+  integer                       :: degree, i_state
+
+  integer                       :: i, j, k, l, ii, jj, na, nb
+
+  double precision              :: norm_psi, inv_sqrt_norm_psi
+  double precision, allocatable :: Uref(:,:), Dref(:), Vtref(:,:), Aref(:,:), Vref(:,:)
+
+  double precision              :: err0, err_tmp, e_tmp, E0, overlap, E0_old, tol_energy
+  double precision              :: ctmp, htmp, Ept2
+  double precision              :: E0_postsvd, overlap_postsvd, E_prev
+  double precision              :: norm_coeff_psi, inv_sqrt_norm_coeff_psi
+  double precision              :: overlapU, overlapU_mat, overlapV, overlapV_mat, overlap_psi
+
+  double precision, allocatable :: H_diag(:,:), Hkl(:,:), H0(:,:), H(:,:,:,:)
+  double precision, allocatable :: psi_postsvd(:,:), coeff_psi_perturb(:)
+
+  integer                       :: n_FSVD, n_selected, n_toselect, n_tmp, it_svd, it_svd_max
+  integer                       :: n_selected2
+  integer,          allocatable :: numalpha_selected(:), numbeta_selected(:)
+  integer,          allocatable :: numalpha_toselect(:), numbeta_toselect(:)
+  integer,          allocatable :: numalpha_tmp(:), numbeta_tmp(:)
+
+  integer(kind=8)               :: W_tbeg, W_tend, W_tbeg_it, W_tend_it, W_ir
+  real(kind=8)                  :: W_tot_time, W_tot_time_it
+  real(kind=8)                  :: CPU_tbeg, CPU_tend, CPU_tbeg_it, CPU_tend_it
+  real(kind=8)                  :: CPU_tot_time, CPU_tot_time_it
+  real(kind=8)                  :: speedup, speedup_it
+  integer                       :: nb_taches
+
+  !$OMP PARALLEL
+  nb_taches = OMP_GET_NUM_THREADS()
+  !$OMP END PARALLEL
+
+  call CPU_TIME(CPU_tbeg)
+  call SYSTEM_CLOCK(COUNT=W_tbeg, COUNT_RATE=W_ir)
+
+  i_state = 1
+
+  ! ---------------------------------------------------------------------------------------
+  !                      construct the initial CISD matrix
+
+  print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
+  print *, ' CI matrix:', n_det_alpha_unique,'x',n_det_beta_unique
+  print *, ' N det    :', N_det
+  print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
+
+  norm_psi = 0.d0
+  do k = 1, N_det
+    norm_psi = norm_psi + psi_bilinear_matrix_values(k,i_state) &
+                        * psi_bilinear_matrix_values(k,i_state)
+  enddo
+  print *, ' initial norm = ', norm_psi
+
+  allocate( Aref(n_det_alpha_unique,n_det_beta_unique) )
+  Aref(:,:) = 0.d0
+  do k = 1, N_det
+    i         = psi_bilinear_matrix_rows(k)
+    j         = psi_bilinear_matrix_columns(k)
+    Aref(i,j) = psi_bilinear_matrix_values(k,i_state)
+  enddo
+
+  ! ---------------------------------------------------------------------------------------
+
+
+  ! ---------------------------------------------------------------------------------------
+  !                                  perform a Full SVD
+
+  allocate( Uref(n_det_alpha_unique,n_det_alpha_unique) )
+  allocate( Dref(max(n_det_beta_unique,n_det_alpha_unique)) )
+  allocate( Vref(n_det_beta_unique,n_det_beta_unique)  )
+  allocate( Vtref(n_det_beta_unique,n_det_beta_unique) )
+  call svd_s(Aref, size(Aref,1), Uref, size(Uref,1), Dref, Vtref, size(Vtref,1)          &
+       , n_det_alpha_unique, n_det_beta_unique)
+
+  print *, ' ~~~~~~~~~~~~~~~~~~~~~~~~~~~ '
+
+  do l = 1, n_det_beta_unique
+    do i = 1, n_det_beta_unique
+      Vref(i,l) = Vtref(l,i)
+    enddo
+  enddo
+  deallocate( Vtref )
+
+  ! Truncated rank
+  n_selected  = 10 ! n_svd
+  call write_int(6,n_selected, 'Rank of psi')
+
+
+  !________________________________________________________________________________________________________
+  !
+  !                                   loop over SVD iterations
+  !________________________________________________________________________________________________________
+
+  tol_energy = 1.d0
+  it_svd     = 0
+  it_svd_max = 100
+  E_prev = 0.d0
+
+  allocate(H(n_selected,n_selected,n_det_alpha_unique,n_det_beta_unique))
+  allocate(H_diag(n_det_alpha_unique,n_det_beta_unique))
+  allocate(psi_postsvd(n_det_alpha_unique,n_det_beta_unique))
+  do while( ( it_svd .lt. it_svd_max) .and. ( tol_energy .gt. 1d-6 ) )
+
+    call CPU_TIME(CPU_tbeg_it)
+    call SYSTEM_CLOCK(COUNT=W_tbeg_it, COUNT_RATE=W_ir)
+
+    it_svd = it_svd + 1
+
+    double precision :: norm
+    norm = 0.d0
+    do j = 1, n_selected
+      norm = norm + Dref(j)*Dref(j)
+    enddo
+    Dref = Dref / dsqrt(norm)
+
+!    print *,  '-- Compute H --'
+    call const_H_uv(Uref, Vref, H, H_diag, n_selected)
+
+    ! H0(i,j) = < u_i v_j | H | u_i v_j >
+    ! E0 = < psi_0 | H | psi_0 >
+    E0 = 0.d0
+    do j = 1, n_selected
+      do i = 1, n_selected
+         E0 = E0 + Dref(i) * H(i,i,j,j) * Dref(j)
+      enddo
+    enddo
+    E0 = E0 + nuclear_repulsion
+!    print *,' E0   =', E0
+
+    double precision, allocatable :: eigval0(:)
+    double precision, allocatable :: eigvec0(:,:,:)
+    double precision, allocatable :: H_tmp(:,:,:,:)
+
+    allocate( H_tmp(n_selected,n_selected,n_selected,n_selected) )
+    do l=1,n_selected
+     do k=1,n_selected
+      do j=1,n_selected
+       do i=1,n_selected
+        H_tmp(i,j,k,l) = H(i,j,k,l)
+       enddo
+      enddo
+     enddo
+    enddo
+    allocate( eigval0(n_selected**2),eigvec0(n_selected,n_selected,n_selected**2))
+    eigvec0 = 0.d0
+
+!    print *,  ' --- Diag post-SVD --- '
+    call lapack_diag(eigval0, eigvec0, H_tmp, n_selected**2, n_selected**2)
+!    print *, 'eig =', eigval0(1) + nuclear_repulsion
+    deallocate(H_tmp, eigval0)
+
+!    print *,  ' --- SVD --- '
+    Dref = 0.d0
+    call perform_newpostSVD(n_selected, eigvec0(1,1,1), Uref, Vref, Dref)
+    deallocate(eigvec0)
+
+!    print *,  ' --- Compute H --- '
+    call const_H_uv(Uref, Vref, H, H_diag, n_selected)
+
+    ! H0(i,j) = < u_i v_j | H | u_i v_j >
+    ! E0 = < psi_0 | H | psi_0 >
+    E0 = 0.d0
+    norm = 0.d0
+    do j = 1, n_det_beta_unique
+      do i = 1, n_selected
+         E0 = E0 + Dref(i) * H(i,i,j,j) * Dref(j)
+      enddo
+      norm = norm + Dref(j)*Dref(j)
+    enddo
+    E0 = E0 + nuclear_repulsion
+!    print *,' E0   =', E0
+!    print *,' norm =', norm
+
+!    print *,  ' --- Perturbation --- '
+    psi_postsvd = 0.d0
+    do i=1,n_selected
+      psi_postsvd(i,i) = Dref(i)
+    enddo
+
+    Ept2 = 0.d0
+    do j=1,n_selected
+      do i=n_selected+1,n_det_alpha_unique
+        ctmp = 0.d0
+        do l=1,n_selected
+          do k=1,n_selected
+            ctmp = ctmp + H(k,l,i,j) * psi_postsvd(k,l)
+          enddo
+        enddo
+        psi_postsvd(i,j) = ctmp / (E0 - (H_diag(i,j)+nuclear_repulsion) )
+        Ept2            += ctmp*ctmp / (E0 - (H_diag(i,j)+nuclear_repulsion) )
+      enddo
+    enddo
+
+    do j=n_selected+1,n_det_beta_unique
+      do i=1,n_selected
+        ctmp = 0.d0
+        do l=1,n_selected
+          do k=1,n_selected
+            ctmp = ctmp + H(k,l,i,j) * psi_postsvd(k,l)
+          enddo
+        enddo
+        psi_postsvd(i,j) = ctmp / (E0 - (H_diag(i,j)+nuclear_repulsion) )
+        Ept2            += ctmp*ctmp / (E0 - (H_diag(i,j)+nuclear_repulsion) )
+      enddo
+    enddo
+
+    tol_energy = dabs(E_prev - E0)
+    print '(I5, 3(3X, F20.10))',  it_svd, E0, E0 + Ept2, tol_energy
+    E_prev = E0
+
+!    print *,  ' --- SVD --- '
+    call perform_newpostSVD(n_det_beta_unique, psi_postsvd, Uref, Vref, Dref)
+
+  end do
+
+
+end
+
+
+
+subroutine perform_newpostSVD(n_selected, psi_postsvd, Uref, Vref, Dref)
+
+  USE OMP_LIB
+
+  integer, intent(in)             :: n_selected
+  double precision, intent(in)    :: psi_postsvd(n_selected,n_selected)
+  double precision, intent(inout) :: Uref(n_det_alpha_unique,n_det_alpha_unique)
+  double precision, intent(inout) :: Vref(n_det_beta_unique ,n_det_beta_unique)
+  double precision, intent(inout) :: Dref(max(n_det_beta_unique,n_det_alpha_unique))
+
+  integer                         :: mm, nn, i, j, ii0, ii, l, jj, na, nb
+  double precision                :: err0, err_norm, err_tmp, norm_tmp
+  double precision                :: overlapU_mat, overlapV_mat, overlapU, overlapV
+  double precision, allocatable   :: S_mat(:,:), SxVt(:,:)
+  double precision, allocatable   :: U_svd(:,:), V_svd(:,:)
+  double precision, allocatable   :: U_newsvd(:,:), V_newsvd(:,:), Vt_newsvd(:,:), D_newsvd(:), A_newsvd(:,:)
+
+  mm = n_det_alpha_unique
+  nn = n_det_beta_unique
+
+  allocate( U_svd(mm,n_selected) , V_svd(nn,n_selected) , S_mat(n_selected,n_selected) )
+
+  U_svd(1:mm,1:n_selected) = Uref(1:mm,1:n_selected)
+  V_svd(1:nn,1:n_selected) = Vref(1:nn,1:n_selected)
+
+  S_mat(1:n_selected,1:n_selected) = psi_postsvd(1:n_selected,1:n_selected)
+
+  ! first compute S_mat x transpose(V_svd)
+  allocate( SxVt(n_selected,nn) )
+  call dgemm( 'N', 'T', n_selected, nn, n_selected, 1.d0     &
+             , S_mat     , size(S_mat,1)     &
+             , V_svd     , size(V_svd,1)     &
+             , 0.d0, SxVt, size(SxVt ,1)     )
+  deallocate(S_mat)
+
+  ! then compute U_svd x SxVt
+  allocate( A_newsvd(mm,nn) )
+  call dgemm( 'N', 'N', mm, nn, n_selected, 1.d0            &
+             , U_svd         , size(U_svd   ,1)     &
+             , SxVt          , size(SxVt    ,1)     &
+             , 0.d0, A_newsvd, size(A_newsvd,1)     )
+  deallocate( SxVt )
+
+  ! perform new SVD
+  allocate( U_newsvd(mm,mm), Vt_newsvd(nn,nn), D_newsvd(max(mm,nn)) )
+  call svd_s( A_newsvd, size(A_newsvd,1), &
+              U_newsvd, size(U_newsvd,1), &
+              D_newsvd, &
+              Vt_newsvd, size(Vt_newsvd,1), &
+              mm, nn)
+  deallocate(A_newsvd)
+
+  allocate( V_newsvd(nn,nn) )
+  do l = 1, nn
+    do j = 1, nn
+      V_newsvd(j,l) = Vt_newsvd(l,j)
+    enddo
+  enddo
+  deallocate(Vt_newsvd)
+
+  do l = 1, n_selected
+    Dref(l)   = D_newsvd(l)
+    Uref(1:mm,l) = U_newsvd(1:mm,l)
+    Vref(1:nn,l) = V_newsvd(1:nn,l)
+  enddo
+
+  deallocate(U_newsvd)
+  deallocate(V_newsvd)
+  deallocate(D_newsvd)
+
+end subroutine perform_newpostSVD
+
+
+
+subroutine const_H_uv(Uref, Vref, H, H_diag, n_selected)
+
+  USE OMP_LIB
+
+  implicit none
+
+  integer, intent(in)            :: n_selected
+  double precision, intent(in)   :: Uref(n_det_alpha_unique,n_det_alpha_unique)
+  double precision, intent(in)   :: Vref(n_det_beta_unique ,n_det_beta_unique)
+  double precision, intent(out)  :: H(n_selected,n_selected, n_det_alpha_unique, n_det_beta_unique)
+  double precision, intent(out)  :: H_diag(n_det_alpha_unique,n_det_beta_unique)
+
+  integer(bit_kind)              :: det1(N_int,2), det2(N_int,2)
+  integer                        :: i, j, k, l, degree
+  integer                        :: ii0, jj0, ii, jj, n, m, np, mp
+  integer                        :: nn0, mm0, na, nb, mm, ind_gs
+  integer                        :: p,q,r,s
+  double precision               :: h12, x
+
+  double precision, allocatable  :: H0(:,:,:,:)
+  double precision, allocatable  :: H1(:,:,:,:)
+  double precision, allocatable  :: tmp3(:,:,:)
+  double precision, allocatable  :: tmp1(:,:), tmp0(:,:)
+  double precision :: c_tmp
+
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  det1(:,1) = psi_det_alpha_unique(:,1)
+  det2(:,1) = psi_det_alpha_unique(:,1)
+  det1(:,2) = psi_det_beta_unique(:,1)
+  det2(:,2) = psi_det_beta_unique(:,1)
+  call i_H_j(det1, det2, N_int, h12)
+
+  call wall_time(t0)
+  tmp3 = 0.d0
+
+  allocate( H0(na,nb,n_selected,n_selected) )
+  allocate (tmp3(nb,nb,nb))
+  H0 = 0.d0
+
+  !$OMP PARALLEL DEFAULT(NONE)                                       &
+      !$OMP          PRIVATE(i,j,k,l,m,n,det1,det2,degree,h12,c_tmp,tmp1,tmp0)&
+      !$OMP          SHARED(na,nb,psi_det_alpha_unique,psi_det_beta_unique,&
+      !$OMP                 N_int,tmp3,Uref,Vref,H_diag,H0,n_selected)
+
+  allocate(tmp1(na,na), tmp0(na,na))
+
+  do i=1,na
+    do m=1,na
+      tmp1(m,i) = Uref(i,m)
+    enddo
+  enddo
+
+  !$OMP DO
+  do l = 1, nb
+    det2(:,2) = psi_det_beta_unique(:,l)
+
+    do j = 1, nb
+      det1(:,2) = psi_det_beta_unique(:,j)
+
+      call get_excitation_degree_spin(det1(1,2),det2(1,2),degree,N_int)
+      if (degree > 2) cycle
+
+      do k = 1, na
+        det2(:,1) = psi_det_alpha_unique(:,k)
+
+        do i = 1, na
+          det1(:,1) = psi_det_alpha_unique(:,i)
+
+          call get_excitation_degree(det1,det2,degree,N_int)
+          if ( degree > 2) cycle
+
+          call i_H_j(det1, det2, N_int, h12)
+          if (h12 == 0.d0) cycle
+
+          do m=1,nb
+            tmp3(m,j,l) = tmp3(m,j,l) + h12 * tmp1(m,i) * tmp1(m,k)
+          enddo
+
+          do n=1,n_selected
+            c_tmp = h12 * Vref(j,n)
+            if (c_tmp == 0.d0) cycle
+            do m=1,n_selected
+              H0(k,l,m,n) = H0(k,l,m,n) + c_tmp * tmp1(m,i)
+            enddo
+          enddo
+
+        enddo
+      enddo
+    enddo
+  enddo
+  !$OMP END DO
+
+  !$OMP DO
+  do m=1,nb
+    do l=1,nb
+      do j=1,nb
+        tmp1(j,l) = tmp3(m,j,l)
+      enddo
+    enddo
+    call DGEMM('N','N',nb,nb,nb,1.d0,                                &
+        tmp1, size(tmp1,1),                                          &
+        Vref, size(Vref,1),                                          &
+        0.d0, tmp0, size(tmp0,1))
+
+    do n=1,nb
+      H_diag(m,n) = 0.d0
+      do j=1,nb
+        H_diag(m,n) = H_diag(m,n) + tmp0(j,n) * Vref(j,n)
+      enddo
+    enddo
+  enddo
+  !$OMP END DO
+  deallocate(tmp1, tmp0)
+  !$OMP END PARALLEL
+
+  call wall_time(t1)
+
+
+  allocate( H1(nb,n_selected,n_selected,na) )
+  call DGEMM('T','N', nb * n_selected * n_selected, na, na,          &
+      1.d0, H0, size(H0,1), Uref, size(Uref,1), 0.d0, H1, size(H1,1)*size(H1,2)*size(H1,3))
+  deallocate( H0 )
+
+  ! (l,p,q,r) -> (p,q,r,s)
+  call DGEMM('T','N',  n_selected * n_selected * na, nb, nb,         &
+      1.d0, H1, size(H1,1), Vref, size(Vref,1), 0.d0, H, size(H,1)*size(H,2)*size(H,3))
+
+!  do j=1,n_selected
+!    do i=1,n_selected
+!      print *, H_diag(i,j), H(i,j,i,j)
+!    enddo
+!  enddo
+  deallocate(H1)
+
+  call wall_time(t2)
+!  print *, 't=', t1-t0, t2-t1
+  double precision               :: t0, t1, t2
+!  stop
+end
+
+
+
+
+

devel/svdwf/svdwf.irp.f

@@ -42,6 +42,7 @@ subroutine run
   endif
 
   entropy = 0.d0
+  k=n_det_beta_unique
   do i=1,n_det_beta_unique
     print *, i, real(D(i)), real(D(i)**2), real(sum(D(1:i)**2))
     entropy -= D(i) * dlog(D(i))
@@ -53,6 +54,7 @@ subroutine run
   print *, 'threshold: ', 2.858 * D(k/2)
   print *, 'Entropy  : ', entropy
 
+  call ezfio_set_spindeterminants_n_svd_coefs(min(n_det_beta_unique,n_det_alpha_unique))
   call ezfio_set_spindeterminants_psi_svd_alpha(U)
   call ezfio_set_spindeterminants_psi_svd_beta (Vt)
   call ezfio_set_spindeterminants_psi_svd_coefs(D)

devel/symmetry/NEED

@@ -0,0 +1 @@
+Bitmask Nuclei Determinants

devel/symmetry/README.rst

@@ -0,0 +1,12 @@
+========
+Symmetry
+========
+
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+Documentation
+=============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.

devel/symmetry/Symmetry.main.irp.f

@@ -0,0 +1,28 @@
+program Symmetry
+  implicit none
+  BEGIN_DOC
+! TODO
+  END_DOC
+  integer :: i, j, k
+  character*8 :: sym
+
+do k=1,n_irrep
+  print *,  sym_operation(k)
+  do i=1,mo_tot_num
+    print '(1000(F8.4,X))', mo_symm(i,:,k), sum(mo_symm(i,:,k))
+  enddo
+  print *,  ''
+enddo
+
+  print *,  'Molecule is linear:  ', molecule_is_linear
+  print *,  'Has center of inversion:  ', molecule_has_center_of_inversion
+  print *,  'Has S2n improper rotation:  ', molecule_has_improper_rotation
+  print *,  'Symmetry rotation axis:  ', sym_rotation_axis(:)
+  print *,  'Group:  '//point_group
+  print *,  'Symmetry irreps :  ', sym_irrep(1:n_irrep)
+  print *,  'Symmetry operations :  ', sym_operation(1:n_irrep)
+  print *,  'Character table'
+  do i=1,n_irrep
+    print *,  i, real(character_table(i,:))
+  enddo
+end

devel/symmetry/Symmetry/C1

@@ -0,0 +1,10 @@
+Group	C1 
+n	1
+
+     	Irred     	Operation
+   1 	 A          	 E         
+
+Table
+         1      
+   1   1.00000  
+

devel/symmetry/Symmetry/C10

@@ -0,0 +1,20 @@
+Group	C10 
+n	6
+
+     	Irred     	Operation
+   1 	 A          	 E         
+   2 	 B          	 C10       
+   3 	 E1         	 C5        
+   4 	 E2         	 C10^3     
+   5 	 E3         	 C5^2      
+   6 	 E4         	 C2        
+
+Table
+         1         2         3         4         5         6      
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  
+   3   2.00000   1.61800   0.61800  -0.61800  -1.61800  -2.00000  
+   4   2.00000   0.61800  -1.61800  -1.61800   0.61800   2.00000  
+   5   2.00000  -0.61800  -1.61800   1.61800   0.61800  -2.00000  
+   6   2.00000  -1.61800   0.61800   0.61800  -1.61800   2.00000  
+

devel/symmetry/Symmetry/C10h

@@ -0,0 +1,32 @@
+Group	C10h 
+n	12
+
+     	Irred     	Operation
+   1 	 Ag         	 E         
+   2 	 Bg         	 C10       
+   3 	 E1g        	 C5        
+   4 	 E2g        	 C10^3     
+   5 	 E3g        	 C5^2      
+   6 	 E4g        	 C2        
+   7 	 Au         	 i         
+   8 	 Bu         	 S10       
+   9 	 E1u        	 S5        
+  10 	 E2u        	 S10^3     
+  11 	 E3u        	 S5^2      
+  12 	 E4u        	 sh        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000   1.00000  -1.00000   1.00000  -1.00000  -1.00000  
+   3   2.00000   1.61800   0.61800  -0.61800  -1.61800  -2.00000   2.00000  -1.61800  -0.61800   0.61800   1.61800  -2.00000  
+   4   2.00000   0.61800  -1.61800  -1.61800   0.61800   2.00000   2.00000   0.61800  -1.61800  -1.61800   0.61800   2.00000  
+   5   2.00000  -0.61800  -1.61800   1.61800   0.61800  -2.00000   2.00000   0.61800   1.61800  -1.61800  -0.61800  -2.00000  
+   6   2.00000  -1.61800   0.61800   0.61800  -1.61800   2.00000   2.00000  -1.61800   0.61800   0.61800  -1.61800   2.00000  
+   7   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  
+   8   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  -1.00000  -1.00000   1.00000  -1.00000   1.00000   1.00000  
+   9   2.00000   1.61800   0.61800  -0.61800  -1.61800  -2.00000  -2.00000   1.61800   0.61800  -0.61800  -1.61800   2.00000  
+  10   2.00000   0.61800  -1.61800  -1.61800   0.61800   2.00000  -2.00000  -0.61800   1.61800   1.61800  -0.61800  -2.00000  
+  11   2.00000  -0.61800  -1.61800   1.61800   0.61800  -2.00000  -2.00000  -0.61800  -1.61800   1.61800   0.61800   2.00000  
+  12   2.00000  -1.61800   0.61800   0.61800  -1.61800   2.00000  -2.00000   1.61800  -0.61800  -0.61800   1.61800  -2.00000  
+

devel/symmetry/Symmetry/C10v

@@ -0,0 +1,24 @@
+Group	C10v 
+n	8
+
+     	Irred     	Operation
+   1 	 A1         	 E         
+   2 	 A2         	 C10       
+   3 	 B1         	 C5        
+   4 	 B2         	 C10^3     
+   5 	 E1         	 C5^2      
+   6 	 E2         	 C2        
+   7 	 E3         	 sv        
+   8 	 E4         	 sd        
+
+Table
+         1         2         3         4         5         6         7         8      
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  
+   3   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  
+   4   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  -1.00000   1.00000  
+   5   2.00000   1.61800   0.61800  -0.61800  -1.61800  -2.00000   0.00000   0.00000  
+   6   2.00000   0.61800  -1.61800  -1.61800   0.61800   2.00000   0.00000   0.00000  
+   7   2.00000  -0.61800  -1.61800   1.61800   0.61800  -2.00000   0.00000   0.00000  
+   8   2.00000  -1.61800   0.61800   0.61800  -1.61800   2.00000   0.00000   0.00000  
+

devel/symmetry/Symmetry/C11

@@ -0,0 +1,20 @@
+Group	C11 
+n	6
+
+     	Irred     	Operation
+   1 	 A          	 E         
+   2 	 E1         	 C11       
+   3 	 E2         	 C11^2     
+   4 	 E3         	 C11^3     
+   5 	 E4         	 C11^4     
+   6 	 E5         	 C11^5     
+
+Table
+         1         2         3         4         5         6      
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   2.00000   1.68250   0.83080  -0.28460  -1.30970  -1.91890  
+   3   2.00000   0.83080  -1.30970  -1.91890  -0.28460   1.68250  
+   4   2.00000  -0.28460  -1.91890   0.83080   1.68250  -1.30970  
+   5   2.00000  -1.30970  -0.28460   1.68250  -1.91890   0.83080  
+   6   2.00000  -1.91890   1.68250  -1.30970   0.83080  -0.28460  
+

devel/symmetry/Symmetry/C11h

@@ -0,0 +1,32 @@
+Group	C11h 
+n	12
+
+     	Irred     	Operation
+   1 	 A'         	 E         
+   2 	 A"         	 C11       
+   3 	 E1'        	 C11^2     
+   4 	 E1"        	 C11^3     
+   5 	 E2'        	 C11^4     
+   6 	 E2"        	 C11^5     
+   7 	 E3'        	 sh        
+   8 	 E3"        	 S11       
+   9 	 E4'        	 S11^3     
+  10 	 E4"        	 S11^5     
+  11 	 E5'        	 S11^7     
+  12 	 E5"        	 S11^9     
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  
+   3   2.00000   1.68250   0.83080  -0.28460  -1.30970  -1.91890   2.00000   1.68250  -0.28460  -1.91890  -1.30970   0.83080  
+   4   2.00000   1.68250   0.83080  -0.28460  -1.30970  -1.91890  -2.00000  -1.68250   0.28460   1.91890   1.30970  -0.83080  
+   5   2.00000   0.83080  -1.30970  -1.91890  -0.28460   1.68250   2.00000   0.83080  -1.91890   1.68250  -0.28460  -1.30970  
+   6   2.00000   0.83080  -1.30970  -1.91890  -0.28460   1.68250  -2.00000  -0.83080   1.91890  -1.68250   0.28460   1.30970  
+   7   2.00000  -0.28460  -1.91890   0.83080   1.68250  -1.30970   2.00000  -0.28460   0.83080  -1.30970   1.68250  -1.91890  
+   8   2.00000  -0.28460  -1.91890   0.83080   1.68250  -1.30970  -2.00000   0.28460  -0.83080   1.30970  -1.68250   1.91890  
+   9   2.00000  -1.30970  -0.28460   1.68250  -1.91890   0.83080   2.00000  -1.30970   1.68250   0.83080  -1.91890  -0.28460  
+  10   2.00000  -1.30970  -0.28460   1.68250  -1.91890   0.83080  -2.00000   1.30970  -1.68250  -0.83080   1.91890   0.28460  
+  11   2.00000  -1.91890   1.68250  -1.30970   0.83080  -0.28460   2.00000  -1.91890  -1.30970  -0.28460   0.83080   1.68250  
+  12   2.00000  -1.91890   1.68250  -1.30970   0.83080  -0.28460  -2.00000   1.91890   1.30970   0.28460  -0.83080  -1.68250  
+

devel/symmetry/Symmetry/C11v

@@ -0,0 +1,22 @@
+Group	C11v 
+n	7
+
+     	Irred     	Operation
+   1 	 A1         	 E         
+   2 	 A2         	 C11       
+   3 	 E1         	 C11^2     
+   4 	 E2         	 C11^3     
+   5 	 E3         	 C11^4     
+   6 	 E4         	 C11^5     
+   7 	 E5         	 sv        
+
+Table
+         1         2         3         4         5         6         7      
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  
+   3   2.00000   1.68250   0.83080  -0.28460  -1.30970  -1.91890   0.00000  
+   4   2.00000   0.83080  -1.30970  -1.91890  -0.28460   1.68250   0.00000  
+   5   2.00000  -0.28460  -1.91890   0.83080   1.68250  -1.30970   0.00000  
+   6   2.00000  -1.30970  -0.28460   1.68250  -1.91890   0.83080   0.00000  
+   7   2.00000  -1.91890   1.68250  -1.30970   0.83080  -0.28460   0.00000  
+

devel/symmetry/Symmetry/C12

@@ -0,0 +1,22 @@
+Group	C12 
+n	7
+
+     	Irred     	Operation
+   1 	 A          	 E         
+   2 	 B          	 C12       
+   3 	 E1         	 C6        
+   4 	 E2         	 C4        
+   5 	 E3         	 C3        
+   6 	 E4         	 C12^5     
+   7 	 E5         	 C2        
+
+Table
+         1         2         3         4         5         6         7      
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  
+   3   2.00000   1.73200   1.00000   0.00000  -1.00000  -1.73200  -2.00000  
+   4   2.00000   1.00000  -1.00000  -2.00000  -1.00000   1.00000   2.00000  
+   5   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000  
+   6   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  
+   7   2.00000  -1.73200   1.00000   0.00000  -1.00000   1.73200  -2.00000  
+

devel/symmetry/Symmetry/C12h

@@ -0,0 +1,36 @@
+Group	C12h 
+n	14
+
+     	Irred     	Operation
+   1 	 Ag         	 E         
+   2 	 Bg         	 C12       
+   3 	 E1g        	 C6        
+   4 	 E2g        	 C4        
+   5 	 E3g        	 C3        
+   6 	 E4g        	 C12^5     
+   7 	 E5g        	 C2        
+   8 	 Au         	 i         
+   9 	 Bu         	 S12       
+  10 	 E1u        	 S6        
+  11 	 E2u        	 S4        
+  12 	 E3u        	 S3        
+  13 	 E4u        	 S12^5     
+  14 	 E5u        	 sh        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  
+   3   2.00000   1.73200   1.00000   0.00000  -1.00000  -1.73200  -2.00000   2.00000  -1.73200  -1.00000   0.00000   1.00000   1.73200  -2.00000  
+   4   2.00000   1.00000  -1.00000  -2.00000  -1.00000   1.00000   2.00000   2.00000   1.00000  -1.00000  -2.00000  -1.00000   1.00000   2.00000  
+   5   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000  -2.00000  
+   6   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  
+   7   2.00000  -1.73200   1.00000   0.00000  -1.00000   1.73200  -2.00000   2.00000   1.73200  -1.00000   0.00000   1.00000  -1.73200  -2.00000  
+   8   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  
+   9   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  
+  10   2.00000   1.73200   1.00000   0.00000  -1.00000  -1.73200  -2.00000  -2.00000   1.73200   1.00000   0.00000  -1.00000  -1.73200   2.00000  
+  11   2.00000   1.00000  -1.00000  -2.00000  -1.00000   1.00000   2.00000  -2.00000  -1.00000   1.00000   2.00000   1.00000  -1.00000  -2.00000  
+  12   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000  -2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000   2.00000  
+  13   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -2.00000   1.00000   1.00000  -2.00000   1.00000   1.00000  -2.00000  
+  14   2.00000  -1.73200   1.00000   0.00000  -1.00000   1.73200  -2.00000  -2.00000  -1.73200   1.00000   0.00000  -1.00000   1.73200   2.00000  
+

devel/symmetry/Symmetry/C12v

@@ -0,0 +1,26 @@
+Group	C12v 
+n	9
+
+     	Irred     	Operation
+   1 	 A1         	 E         
+   2 	 A2         	 C12       
+   3 	 B1         	 C6        
+   4 	 B2         	 C4        
+   5 	 E1         	 C3        
+   6 	 E2         	 C12^5     
+   7 	 E3         	 C2        
+   8 	 E4         	 sv        
+   9 	 E5         	 sd        
+
+Table
+         1         2         3         4         5         6         7         8         9      
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  
+   3   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000   1.00000  -1.00000  
+   4   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  
+   5   2.00000   1.73200   1.00000   0.00000  -1.00000  -1.73200  -2.00000   0.00000   0.00000  
+   6   2.00000   1.00000  -1.00000  -2.00000  -1.00000   1.00000   2.00000   0.00000   0.00000  
+   7   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   0.00000  
+   8   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000   0.00000   0.00000  
+   9   2.00000  -1.73200   1.00000   0.00000  -1.00000   1.73200  -2.00000   0.00000   0.00000  
+

devel/symmetry/Symmetry/C13

@@ -0,0 +1,22 @@
+Group	C13 
+n	7
+
+     	Irred     	Operation
+   1 	 A          	 E         
+   2 	 E1         	 C13       
+   3 	 E2         	 C13^2     
+   4 	 E3         	 C13^3     
+   5 	 E4         	 C13^4     
+   6 	 E5         	 C13^5     
+   7 	 E6         	 C13^6     
+
+Table
+         1         2         3         4         5         6         7      
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   2.00000   1.77090   1.13610   0.24100  -0.70920  -1.49700  -1.94180  
+   3   2.00000   1.13610  -0.70920  -1.94180  -1.49700   0.24100   1.77090  
+   4   2.00000   0.24100  -1.94180  -0.70920   1.77090   1.13610  -1.49700  
+   5   2.00000  -0.70920  -1.49700   1.77090   0.24100  -1.94180   1.13610  
+   6   2.00000  -1.49700   0.24100   1.13610  -1.94180   1.77090  -0.70920  
+   7   2.00000  -1.94180   1.77090  -1.49700   1.13610  -0.70920   0.24100  
+

devel/symmetry/Symmetry/C13h

@@ -0,0 +1,36 @@
+Group	C13h 
+n	14
+
+     	Irred     	Operation
+   1 	 A'         	 E         
+   2 	 A"         	 C13       
+   3 	 E1'        	 C13^2     
+   4 	 E1"        	 C13^3     
+   5 	 E2'        	 C13^4     
+   6 	 E2"        	 C13^5     
+   7 	 E3'        	 C13^6     
+   8 	 E3"        	 sh        
+   9 	 E4'        	 S13       
+  10 	 E4"        	 S13^3     
+  11 	 E5'        	 S13^5     
+  12 	 E5"        	 S13^7     
+  13 	 E6'        	 S13^9     
+  14 	 E6"        	 S13^11    
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  
+   3   2.00000   1.77091   1.13613   0.24107  -0.70921  -1.49702  -1.94188   2.00000   1.77091   0.24107  -1.49702  -1.94188  -0.70921   1.13613  
+   4   2.00000   1.77091   1.13613   0.24107  -0.70921  -1.49702  -1.94188  -2.00000  -1.77091  -0.24107   1.49702   1.94188   0.70921  -1.13613  
+   5   2.00000   1.13613  -0.70921  -1.94188  -1.49702   0.24107   1.77091   2.00000   1.13613  -1.94188   0.24107   1.77091  -1.49702  -0.70921  
+   6   2.00000   1.13613  -0.70921  -1.94188  -1.49702   0.24107   1.77091  -2.00000  -1.13613   1.94188  -0.24107  -1.77091   1.49702   0.70921  
+   7   2.00000   0.24107  -1.94188  -0.70921   1.77091   1.13613  -1.49702   2.00000   0.24107  -0.70921   1.13613  -1.49702   1.77091  -1.94188  
+   8   2.00000   0.24107  -1.94188  -0.70921   1.77091   1.13613  -1.49702  -2.00000  -0.24107   0.70921  -1.13613   1.49702  -1.77091   1.94188  
+   9   2.00000  -0.70921  -1.49702   1.77091   0.24107  -1.94188   1.13613   2.00000  -0.70921   1.77091  -1.94188   1.13613   0.24107  -1.49702  
+  10   2.00000  -0.70921  -1.49702   1.77091   0.24107  -1.94188   1.13613  -2.00000   0.70921  -1.77091   1.94188  -1.13613  -0.24107   1.49702  
+  11   2.00000  -1.49702   0.24107   1.13613  -1.94188   1.77091  -0.70921   2.00000  -1.49702   1.13613   1.77091  -0.70921  -1.94188   0.24107  
+  12   2.00000  -1.49702   0.24107   1.13613  -1.94188   1.77091  -0.70921  -2.00000   1.49702  -1.13613  -1.77091   0.70921   1.94188  -0.24107  
+  13   2.00000  -1.94188   1.77091  -1.49702   1.13613  -0.70921   0.24107   2.00000  -1.94188  -1.49702  -0.70921   0.24107   1.13613   1.77091  
+  14   2.00000  -1.94188   1.77091  -1.49702   1.13613  -0.70921   0.24107  -2.00000   1.94188   1.49702   0.70921  -0.24107  -1.13613  -1.77091  
+

devel/symmetry/Symmetry/C13v

@@ -0,0 +1,24 @@
+Group	C13v 
+n	8
+
+     	Irred     	Operation
+   1 	 A1         	 E         
+   2 	 A2         	 C13       
+   3 	 E1         	 C13^2     
+   4 	 E2         	 C13^3     
+   5 	 E3         	 C13^4     
+   6 	 E4         	 C13^5     
+   7 	 E5         	 C13^6     
+   8 	 E6         	 sv        
+
+Table
+         1         2         3         4         5         6         7         8      
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  
+   3   2.00000   1.77090   1.13610   0.24100  -0.70920  -1.49700  -1.94180   0.00000  
+   4   2.00000   1.13610  -0.70920  -1.94180  -1.49700   0.24100   1.77090   0.00000  
+   5   2.00000   0.24100  -1.94180  -0.70920   1.77090   1.13610  -1.49700   0.00000  
+   6   2.00000  -0.70920  -1.49700   1.77090   0.24100  -1.94180   1.13610   0.00000  
+   7   2.00000  -1.49700   0.24100   1.13610  -1.94180   1.77090  -0.70920   0.00000  
+   8   2.00000  -1.94180   1.77090  -1.49700   1.13610  -0.70920   0.24100   0.00000  
+

devel/symmetry/Symmetry/C14

@@ -0,0 +1,24 @@
+Group	C14 
+n	8
+
+     	Irred     	Operation
+   1 	 A          	 E         
+   2 	 B          	 C14       
+   3 	 E1         	 C7        
+   4 	 E2         	 C14^3     
+   5 	 E3         	 C7^2      
+   6 	 E4         	 C14^5     
+   7 	 E5         	 C7^3      
+   8 	 E6         	 C2        
+
+Table
+         1         2         3         4         5         6         7         8      
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  
+   3   2.00000   1.80190   1.24690   0.44500  -0.44500  -1.24690  -1.80190  -2.00000  
+   4   2.00000   1.24690  -0.44500  -1.80190  -1.80190  -0.44500   1.24690   2.00000  
+   5   2.00000   0.44500  -1.80190  -1.24690   1.24690   1.80190  -0.44500  -2.00000  
+   6   2.00000  -0.44500  -1.80190   1.24690   1.24690  -1.80190  -0.44500   2.00000  
+   7   2.00000  -1.24690  -0.44500   1.80190  -1.80190   0.44500   1.24690  -2.00000  
+   8   2.00000  -1.80190   1.24690  -0.44500  -0.44500   1.24690  -1.80190   2.00000  
+

devel/symmetry/Symmetry/C14h

@@ -0,0 +1,40 @@
+Group	C14h 
+n	16
+
+     	Irred     	Operation
+   1 	 Ag         	 E         
+   2 	 Bg         	 C14       
+   3 	 E1g        	 C7        
+   4 	 E2g        	 C14^3     
+   5 	 E3g        	 C7^2      
+   6 	 E4g        	 C14^5     
+   7 	 E5g        	 C7^3      
+   8 	 E6g        	 C2        
+   9 	 Au         	 i         
+  10 	 Bu         	 S14       
+  11 	 E1u        	 S7        
+  12 	 E2u        	 S14^3     
+  13 	 E3u        	 S7^2      
+  14 	 E4u        	 S14^5     
+  15 	 E5u        	 S7^3      
+  16 	 E6u        	 sh        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15        16     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  -1.00000  
+   3   2.00000   1.80190   1.24690   0.44500  -0.44500  -1.24690  -1.80190  -2.00000   2.00000  -1.80190  -1.24690  -0.44500   0.44500   1.24690   1.80190  -2.00000  
+   4   2.00000   1.24690  -0.44500  -1.80190  -1.80190  -0.44500   1.24690   2.00000   2.00000   1.24690  -0.44500  -1.80190  -1.80190  -0.44500   1.24690   2.00000  
+   5   2.00000   0.44500  -1.80190  -1.24690   1.24690   1.80190  -0.44500  -2.00000   2.00000  -0.44500   1.80190   1.24690  -1.24690  -1.80190   0.44500  -2.00000  
+   6   2.00000  -0.44500  -1.80190   1.24690   1.24690  -1.80190  -0.44500   2.00000   2.00000  -0.44500  -1.80190   1.24690   1.24690  -1.80190  -0.44500   2.00000  
+   7   2.00000  -1.24690  -0.44500   1.80190  -1.80190   0.44500   1.24690  -2.00000   2.00000   1.24690   0.44500  -1.80190   1.80190  -0.44500  -1.24690  -2.00000  
+   8   2.00000  -1.80190   1.24690  -0.44500  -0.44500   1.24690  -1.80190   2.00000   2.00000  -1.80190   1.24690  -0.44500  -0.44500   1.24690  -1.80190   2.00000  
+   9   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  
+  10   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  -1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000   1.00000  
+  11   2.00000   1.80190   1.24690   0.44500  -0.44500  -1.24690  -1.80190  -2.00000  -2.00000   1.80190   1.24690   0.44500  -0.44500  -1.24690  -1.80190   2.00000  
+  12   2.00000   1.24690  -0.44500  -1.80190  -1.80190  -0.44500   1.24690   2.00000  -2.00000  -1.24690   0.44500   1.80190   1.80190   0.44500  -1.24690  -2.00000  
+  13   2.00000   0.44500  -1.80190  -1.24690   1.24690   1.80190  -0.44500  -2.00000  -2.00000   0.44500  -1.80190  -1.24690   1.24690   1.80190  -0.44500   2.00000  
+  14   2.00000  -0.44500  -1.80190   1.24690   1.24690  -1.80190  -0.44500   2.00000  -2.00000   0.44500   1.80190  -1.24690  -1.24690   1.80190   0.44500  -2.00000  
+  15   2.00000  -1.24690  -0.44500   1.80190  -1.80190   0.44500   1.24690  -2.00000  -2.00000  -1.24690  -0.44500   1.80190  -1.80190   0.44500   1.24690   2.00000  
+  16   2.00000  -1.80190   1.24690  -0.44500  -0.44500   1.24690  -1.80190   2.00000  -2.00000   1.80190  -1.24690   0.44500   0.44500  -1.24690   1.80190  -2.00000  
+

devel/symmetry/Symmetry/C14v

@@ -0,0 +1,28 @@
+Group	C14v 
+n	10
+
+     	Irred     	Operation
+   1 	 A1         	 E         
+   2 	 A2         	 C14       
+   3 	 B1         	 C7        
+   4 	 B2         	 C14^3     
+   5 	 E1         	 C7^2      
+   6 	 E2         	 C14^5     
+   7 	 E3         	 C7^3      
+   8 	 E4         	 C2        
+   9 	 E5         	 sv        
+  10 	 E6         	 sd        
+
+Table
+         1         2         3         4         5         6         7         8         9         10     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  
+   3   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  
+   4   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  -1.00000   1.00000  
+   5   2.00000   1.80190   1.24690   0.44500  -0.44500  -1.24690  -1.80190  -2.00000   0.00000   0.00000  
+   6   2.00000   1.24690  -0.44500  -1.80190  -1.80190  -0.44500   1.24690   2.00000   0.00000   0.00000  
+   7   2.00000   0.44500  -1.80190  -1.24690   1.24690   1.80190  -0.44500  -2.00000   0.00000   0.00000  
+   8   2.00000  -0.44500  -1.80190   1.24690   1.24690  -1.80190  -0.44500   2.00000   0.00000   0.00000  
+   9   2.00000  -1.24690  -0.44500   1.80190  -1.80190   0.44500   1.24690  -2.00000   0.00000   0.00000  
+  10   2.00000  -1.80190   1.24690  -0.44500  -0.44500   1.24690  -1.80190   2.00000   0.00000   0.00000  
+

devel/symmetry/Symmetry/C15

@@ -0,0 +1,24 @@
+Group	C15 
+n	8
+
+     	Irred     	Operation
+   1 	 A          	 E         
+   2 	 E1         	 C15       
+   3 	 E2         	 C15^2     
+   4 	 E3         	 C5        
+   5 	 E4         	 C15^4     
+   6 	 E5         	 C3        
+   7 	 E6         	 C5^2      
+   8 	 E7         	 C15^7     
+
+Table
+         1         2         3         4         5         6         7         8      
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   2.00000   1.82700   1.33820   0.61800  -0.20900  -1.00000  -1.61800  -1.95630  
+   3   2.00000   1.33820  -0.20900  -1.61800  -1.95630  -1.00000   0.61800   1.82700  
+   4   2.00000   0.61800  -1.61800  -1.61800   0.61800   2.00000   0.61800  -1.61800  
+   5   2.00000  -0.20900  -1.95630   0.61800   1.82700  -1.00000  -1.61800   1.33820  
+   6   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  
+   7   2.00000  -1.61800   0.61800   0.61800  -1.61800   2.00000  -1.61800   0.61800  
+   8   2.00000  -1.95630   1.82700  -1.61800   1.33820  -1.00000   0.61800  -0.20900  
+

devel/symmetry/Symmetry/C15h

@@ -0,0 +1,40 @@
+Group	C15h 
+n	16
+
+     	Irred     	Operation
+   1 	 A'         	 E         
+   2 	 A"         	 C15       
+   3 	 E1'        	 C15^2     
+   4 	 E1"        	 C5        
+   5 	 E2'        	 C15^4     
+   6 	 E2"        	 C3        
+   7 	 E3'        	 C5^2      
+   8 	 E3"        	 C15^7     
+   9 	 E4'        	 sh        
+  10 	 E4"        	 S15       
+  11 	 E5'        	 S5        
+  12 	 E5"        	 S3        
+  13 	 E6'        	 S15^7     
+  14 	 E6"        	 S5^3      
+  15 	 E7'        	 S15^11    
+  16 	 E7"        	 S15^13    
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15        16     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  
+   3   2.00000   1.82709   1.33826   0.61803  -0.20906  -1.00000  -1.61803  -1.95630   2.00000   1.82709   0.61803  -1.00000  -1.95630  -1.61803  -0.20906   1.33826  
+   4   2.00000   1.82709   1.33826   0.61803  -0.20906  -1.00000  -1.61803  -1.95630  -2.00000  -1.82709  -0.61803   1.00000   1.95630   1.61803   0.20906  -1.33826  
+   5   2.00000   1.33826  -0.20906  -1.61803  -1.95630  -1.00000   0.61803   1.82709   2.00000   1.33826  -1.61803  -1.00000   1.82709   0.61803  -1.95630  -0.20906  
+   6   2.00000   1.33826  -0.20906  -1.61803  -1.95630  -1.00000   0.61803   1.82709  -2.00000  -1.33826   1.61803   1.00000  -1.82709  -0.61803   1.95630   0.20906  
+   7   2.00000   0.61803  -1.61803  -1.61803   0.61803   2.00000   0.61803  -1.61803   2.00000   0.61803  -1.61803   2.00000  -1.61803   0.61803   0.61803  -1.61803  
+   8   2.00000   0.61803  -1.61803  -1.61803   0.61803   2.00000   0.61803  -1.61803  -2.00000  -0.61803   1.61803  -2.00000   1.61803  -0.61803  -0.61803   1.61803  
+   9   2.00000  -0.20906  -1.95630   0.61803   1.82709  -1.00000  -1.61803   1.33826   2.00000  -0.20906   0.61803  -1.00000   1.33826  -1.61803   1.82709  -1.95630  
+  10   2.00000  -0.20906  -1.95630   0.61803   1.82709  -1.00000  -1.61803   1.33826  -2.00000   0.20906  -0.61803   1.00000  -1.33826   1.61803  -1.82709   1.95630  
+  11   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000   2.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000  
+  12   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -2.00000   1.00000  -2.00000   1.00000   1.00000  -2.00000   1.00000   1.00000  
+  13   2.00000  -1.61803   0.61803   0.61803  -1.61803   2.00000  -1.61803   0.61803   2.00000  -1.61803   0.61803   2.00000   0.61803  -1.61803  -1.61803   0.61803  
+  14   2.00000  -1.61803   0.61803   0.61803  -1.61803   2.00000  -1.61803   0.61803  -2.00000   1.61803  -0.61803  -2.00000  -0.61803   1.61803   1.61803  -0.61803  
+  15   2.00000  -1.95630   1.82709  -1.61803   1.33826  -1.00000   0.61803  -0.20906   2.00000  -1.95630  -1.61803  -1.00000  -0.20906   0.61803   1.33826   1.82709  
+  16   2.00000  -1.95630   1.82709  -1.61803   1.33826  -1.00000   0.61803  -0.20906  -2.00000   1.95630   1.61803   1.00000   0.20906  -0.61803  -1.33826  -1.82709  
+

devel/symmetry/Symmetry/C15v

@@ -0,0 +1,26 @@
+Group	C15v 
+n	9
+
+     	Irred     	Operation
+   1 	 A1         	 E         
+   2 	 A2         	 C15       
+   3 	 E1         	 C15^2     
+   4 	 E2         	 C5        
+   5 	 E3         	 C15^4     
+   6 	 E4         	 C3        
+   7 	 E5         	 C5^2      
+   8 	 E6         	 C15^7     
+   9 	 E7         	 sv        
+
+Table
+         1         2         3         4         5         6         7         8         9      
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  
+   3   2.00000   1.82700   1.33820   0.61800  -0.20900  -1.00000  -1.61800  -1.95630   0.00000  
+   4   2.00000   1.33820  -0.20900  -1.61800  -1.95630  -1.00000   0.61800   1.82700   0.00000  
+   5   2.00000   0.61800  -1.61800  -1.61800   0.61800   2.00000   0.61800  -1.61800   0.00000  
+   6   2.00000  -0.20900  -1.95630   0.61800   1.82700  -1.00000  -1.61800   1.33820   0.00000  
+   7   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000   0.00000  
+   8   2.00000  -1.61800   0.61800   0.61800  -1.61800   2.00000  -1.61800   0.61800   0.00000  
+   9   2.00000  -1.95630   1.82700  -1.61800   1.33820  -1.00000   0.61800  -0.20900   0.00000  
+

devel/symmetry/Symmetry/C16

@@ -0,0 +1,26 @@
+Group	C16 
+n	9
+
+     	Irred     	Operation
+   1 	 A          	 E         
+   2 	 B          	 C16       
+   3 	 E1         	 C8        
+   4 	 E2         	 C16^3     
+   5 	 E3         	 C4        
+   6 	 E4         	 C16^5     
+   7 	 E5         	 C8^3      
+   8 	 E6         	 C16^7     
+   9 	 E7         	 C2        
+
+Table
+         1         2         3         4         5         6         7         8         9      
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  
+   3   2.00000   1.84770   1.41420   0.76530   0.00000  -0.76530  -1.41420  -1.84770  -2.00000  
+   4   2.00000   1.41420   0.00000  -1.41420  -2.00000  -1.41420   0.00000   1.41420   2.00000  
+   5   2.00000   0.76530  -1.41420  -1.84770   0.00000   1.84770   1.41420  -0.76530  -2.00000  
+   6   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000  
+   7   2.00000  -0.76530  -1.41420   1.84770   0.00000  -1.84770   1.41420   0.76530  -2.00000  
+   8   2.00000  -1.41420   0.00000   1.41420  -2.00000   1.41420   0.00000  -1.41420   2.00000  
+   9   2.00000  -1.84770   1.41420  -0.76530   0.00000   0.76530  -1.41420   1.84770  -2.00000  
+

devel/symmetry/Symmetry/C16h

@@ -0,0 +1,44 @@
+Group	C16h 
+n	18
+
+     	Irred     	Operation
+   1 	 Ag         	 E         
+   2 	 Bg         	 C16       
+   3 	 E1g        	 C8        
+   4 	 E2g        	 C16^3     
+   5 	 E3g        	 C4        
+   6 	 E4g        	 C16^5     
+   7 	 E5g        	 C8^3      
+   8 	 E6g        	 C16^7     
+   9 	 E7g        	 C2        
+  10 	 Au         	 i         
+  11 	 Bu         	 S16       
+  12 	 E1u        	 S8        
+  13 	 E2u        	 S16^3     
+  14 	 E3u        	 S4        
+  15 	 E4u        	 S16^5     
+  16 	 E5u        	 S8^3      
+  17 	 E6u        	 S16^7     
+  18 	 E7u        	 sh        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15        16        17        18     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  
+   3   2.00000   1.84770   1.41420   0.76530   0.00000  -0.76530  -1.41420  -1.84770  -2.00000   2.00000  -1.84770  -1.41420  -0.76530   0.00000   0.76530   1.41420   1.84770  -2.00000  
+   4   2.00000   1.41420   0.00000  -1.41420  -2.00000  -1.41420   0.00000   1.41420   2.00000   2.00000   1.41420   0.00000  -1.41420  -2.00000  -1.41420   0.00000   1.41420   2.00000  
+   5   2.00000   0.76530  -1.41420  -1.84770   0.00000   1.84770   1.41420  -0.76530  -2.00000   2.00000  -0.76530   1.41420   1.84770   0.00000  -1.84770  -1.41420   0.76530  -2.00000  
+   6   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000  
+   7   2.00000  -0.76530  -1.41420   1.84770   0.00000  -1.84770   1.41420   0.76530  -2.00000   2.00000   0.76530   1.41420  -1.84770   0.00000   1.84770  -1.41420  -0.76530  -2.00000  
+   8   2.00000  -1.41420   0.00000   1.41420  -2.00000   1.41420   0.00000  -1.41420   2.00000   2.00000  -1.41420   0.00000   1.41420  -2.00000   1.41420   0.00000  -1.41420   2.00000  
+   9   2.00000  -1.84770   1.41420  -0.76530   0.00000   0.76530  -1.41420   1.84770  -2.00000   2.00000   1.84770  -1.41420   0.76530   0.00000  -0.76530   1.41420  -1.84770  -2.00000  
+  10   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  
+  11   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  
+  12   2.00000   1.84770   1.41420   0.76530   0.00000  -0.76530  -1.41420  -1.84770  -2.00000  -2.00000   1.84770   1.41420   0.76530   0.00000  -0.76530  -1.41420  -1.84770   2.00000  
+  13   2.00000   1.41420   0.00000  -1.41420  -2.00000  -1.41420   0.00000   1.41420   2.00000  -2.00000  -1.41420   0.00000   1.41420   2.00000   1.41420   0.00000  -1.41420  -2.00000  
+  14   2.00000   0.76530  -1.41420  -1.84770   0.00000   1.84770   1.41420  -0.76530  -2.00000  -2.00000   0.76530  -1.41420  -1.84770   0.00000   1.84770   1.41420  -0.76530   2.00000  
+  15   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000  
+  16   2.00000  -0.76530  -1.41420   1.84770   0.00000  -1.84770   1.41420   0.76530  -2.00000  -2.00000  -0.76530  -1.41420   1.84770   0.00000  -1.84770   1.41420   0.76530   2.00000  
+  17   2.00000  -1.41420   0.00000   1.41420  -2.00000   1.41420   0.00000  -1.41420   2.00000  -2.00000   1.41420   0.00000  -1.41420   2.00000  -1.41420   0.00000   1.41420  -2.00000  
+  18   2.00000  -1.84770   1.41420  -0.76530   0.00000   0.76530  -1.41420   1.84770  -2.00000  -2.00000  -1.84770   1.41420  -0.76530   0.00000   0.76530  -1.41420   1.84770   2.00000  
+

devel/symmetry/Symmetry/C16v

@@ -0,0 +1,30 @@
+Group	C16v 
+n	11
+
+     	Irred     	Operation
+   1 	 A1         	 E         
+   2 	 A2         	 C16       
+   3 	 B1         	 C8        
+   4 	 B2         	 C16^3     
+   5 	 E1         	 C4        
+   6 	 E2         	 C16^5     
+   7 	 E3         	 C8^3      
+   8 	 E4         	 C16^7     
+   9 	 E5         	 C2        
+  10 	 E6         	 sv        
+  11 	 E7         	 sd        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  
+   3   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000   1.00000  -1.00000  
+   4   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  
+   5   2.00000   1.84770   1.41420   0.76530   0.00000  -0.76530  -1.41420  -1.84770  -2.00000   0.00000   0.00000  
+   6   2.00000   1.41420   0.00000  -1.41420  -2.00000  -1.41420   0.00000   1.41420   2.00000   0.00000   0.00000  
+   7   2.00000   0.76530  -1.41420  -1.84770   0.00000   1.84770   1.41420  -0.76530  -2.00000   0.00000   0.00000  
+   8   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000   0.00000  
+   9   2.00000  -0.76530  -1.41420   1.84770   0.00000  -1.84770   1.41420   0.76530  -2.00000   0.00000   0.00000  
+  10   2.00000  -1.41420   0.00000   1.41420  -2.00000   1.41420   0.00000  -1.41420   2.00000   0.00000   0.00000  
+  11   2.00000  -1.84770   1.41420  -0.76530   0.00000   0.76530  -1.41420   1.84770  -2.00000   0.00000   0.00000  
+

devel/symmetry/Symmetry/C17

@@ -0,0 +1,26 @@
+Group	C17 
+n	9
+
+     	Irred     	Operation
+   1 	 A          	 E         
+   2 	 E1         	 C17       
+   3 	 E2         	 C17^2     
+   4 	 E3         	 C17^3     
+   5 	 E4         	 C17^4     
+   6 	 E5         	 C17^5     
+   7 	 E6         	 C17^6     
+   8 	 E7         	 C17^7     
+   9 	 E8         	 C17^8     
+
+Table
+         1         2         3         4         5         6         7         8         9      
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   2.00000   1.86490   1.47800   0.89140   0.18450  -0.54730  -1.20520  -1.70040  -1.96590  
+   3   2.00000   1.47800   0.18450  -1.20520  -1.96590  -1.70040  -0.54730   0.89140   1.86490  
+   4   2.00000   0.89140  -1.20520  -1.96590  -0.54730   1.47800   1.86490   0.18450  -1.70040  
+   5   2.00000   0.18450  -1.96590  -0.54730   1.86490   0.89140  -1.70040  -1.20520   1.47800  
+   6   2.00000  -0.54730  -1.70040   1.47800   0.89140  -1.96590   0.18450   1.86490  -1.20520  
+   7   2.00000  -1.20520  -0.54730   1.86490  -1.70040   0.18450   1.47800  -1.96590   0.89140  
+   8   2.00000  -1.70040   0.89140   0.18450  -1.20520   1.86490  -1.96590   1.47800  -0.54730  
+   9   2.00000  -1.96590   1.86490  -1.70040   1.47800  -1.20520   0.89140  -0.54730   0.18450  
+

devel/symmetry/Symmetry/C17h

@@ -0,0 +1,44 @@
+Group	C17h 
+n	18
+
+     	Irred     	Operation
+   1 	 A'         	 E         
+   2 	 A"         	 C17       
+   3 	 E1'        	 C17^2     
+   4 	 E1"        	 C17^3     
+   5 	 E2'        	 C17^4     
+   6 	 E2"        	 C17^5     
+   7 	 E3'        	 C17^6     
+   8 	 E3"        	 C17^7     
+   9 	 E4'        	 C17^8     
+  10 	 E4"        	 sh        
+  11 	 E5'        	 S17       
+  12 	 E5"        	 S17^3     
+  13 	 E6'        	 S17^5     
+  14 	 E6"        	 S17^7     
+  15 	 E7'        	 S17^9     
+  16 	 E7"        	 S17^11    
+  17 	 E8'        	 S17^13    
+  18 	 E8"        	 S17^15    
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15        16        17        18     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  
+   3   2.00000   1.86494   1.47802   0.89148   0.18454  -0.54733  -1.20527  -1.70043  -1.96595   2.00000   1.86494   0.89148  -0.54733  -1.70043  -1.96595  -1.20527   0.18454   1.47802  
+   4   2.00000   1.86494   1.47802   0.89148   0.18454  -0.54733  -1.20527  -1.70043  -1.96595  -2.00000  -1.86494  -0.89148   0.54733   1.70043   1.96595   1.20527  -0.18454  -1.47802  
+   5   2.00000   1.47802   0.18454  -1.20527  -1.96595  -1.70043  -0.54733   0.89148   1.86494   2.00000   1.47802  -1.20527  -1.70043   0.89148   1.86494  -0.54733  -1.96595   0.18454  
+   6   2.00000   1.47802   0.18454  -1.20527  -1.96595  -1.70043  -0.54733   0.89148   1.86494  -2.00000  -1.47802   1.20527   1.70043  -0.89148  -1.86494   0.54733   1.96595  -0.18454  
+   7   2.00000   0.89148  -1.20527  -1.96595  -0.54733   1.47802   1.86494   0.18454  -1.70043   2.00000   0.89148  -1.96595   1.47802   0.18454  -1.70043   1.86494  -0.54733  -1.20527  
+   8   2.00000   0.89148  -1.20527  -1.96595  -0.54733   1.47802   1.86494   0.18454  -1.70043  -2.00000  -0.89148   1.96595  -1.47802  -0.18454   1.70043  -1.86494   0.54733   1.20527  
+   9   2.00000   0.18454  -1.96595  -0.54733   1.86494   0.89148  -1.70043  -1.20527   1.47802   2.00000   0.18454  -0.54733   0.89148  -1.20527   1.47802  -1.70043   1.86494  -1.96595  
+  10   2.00000   0.18454  -1.96595  -0.54733   1.86494   0.89148  -1.70043  -1.20527   1.47802  -2.00000  -0.18454   0.54733  -0.89148   1.20527  -1.47802   1.70043  -1.86494   1.96595  
+  11   2.00000  -0.54733  -1.70043   1.47802   0.89148  -1.96595   0.18454   1.86494  -1.20527   2.00000  -0.54733   1.47802  -1.96595   1.86494  -1.20527   0.18454   0.89148  -1.70043  
+  12   2.00000  -0.54733  -1.70043   1.47802   0.89148  -1.96595   0.18454   1.86494  -1.20527  -2.00000   0.54733  -1.47802   1.96595  -1.86494   1.20527  -0.18454  -0.89148   1.70043  
+  13   2.00000  -1.20527  -0.54733   1.86494  -1.70043   0.18454   1.47802  -1.96595   0.89148   2.00000  -1.20527   1.86494   0.18454  -1.96595   0.89148   1.47802  -1.70043  -0.54733  
+  14   2.00000  -1.20527  -0.54733   1.86494  -1.70043   0.18454   1.47802  -1.96595   0.89148  -2.00000   1.20527  -1.86494  -0.18454   1.96595  -0.89148  -1.47802   1.70043   0.54733  
+  15   2.00000  -1.70043   0.89148   0.18454  -1.20527   1.86494  -1.96595   1.47802  -0.54733   2.00000  -1.70043   0.18454   1.86494   1.47802  -0.54733  -1.96595  -1.20527   0.89148  
+  16   2.00000  -1.70043   0.89148   0.18454  -1.20527   1.86494  -1.96595   1.47802  -0.54733  -2.00000   1.70043  -0.18454  -1.86494  -1.47802   0.54733   1.96595   1.20527  -0.89148  
+  17   2.00000  -1.96595   1.86494  -1.70043   1.47802  -1.20527   0.89148  -0.54733   0.18454   2.00000  -1.96595  -1.70043  -1.20527  -0.54733   0.18454   0.89148   1.47802   1.86494  
+  18   2.00000  -1.96595   1.86494  -1.70043   1.47802  -1.20527   0.89148  -0.54733   0.18454  -2.00000   1.96595   1.70043   1.20527   0.54733  -0.18454  -0.89148  -1.47802  -1.86494  
+

devel/symmetry/Symmetry/C17v

@@ -0,0 +1,28 @@
+Group	C17v 
+n	10
+
+     	Irred     	Operation
+   1 	 A1         	 E         
+   2 	 A2         	 C17       
+   3 	 E1         	 C17^2     
+   4 	 E2         	 C17^3     
+   5 	 E3         	 C17^4     
+   6 	 E4         	 C17^5     
+   7 	 E5         	 C17^6     
+   8 	 E6         	 C17^7     
+   9 	 E7         	 C17^8     
+  10 	 E8         	 sv        
+
+Table
+         1         2         3         4         5         6         7         8         9         10     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  
+   3   2.00000   1.86490   1.47800   0.89140   0.18450  -0.54730  -1.20520  -1.70040  -1.96590   0.00000  
+   4   2.00000   1.47800   0.18450  -1.20520  -1.96590  -1.70040  -0.54730   0.89140   1.86490   0.00000  
+   5   2.00000   0.89140  -1.20520  -1.96590  -0.54730   1.47800   1.86490   0.18450  -1.70040   0.00000  
+   6   2.00000   0.18450  -1.96590  -0.54730   1.86490   0.89140  -1.70040  -1.20520   1.47800   0.00000  
+   7   2.00000  -0.54730  -1.70040   1.47800   0.89140  -1.96590   0.18450   1.86490  -1.20520   0.00000  
+   8   2.00000  -1.20520  -0.54730   1.86490  -1.70040   0.18450   1.47800  -1.96590   0.89140   0.00000  
+   9   2.00000  -1.70040   0.89140   0.18450  -1.20520   1.86490  -1.96590   1.47800  -0.54730   0.00000  
+  10   2.00000  -1.96590   1.86490  -1.70040   1.47800  -1.20520   0.89140  -0.54730   0.18450   0.00000  
+

devel/symmetry/Symmetry/C18

@@ -0,0 +1,28 @@
+Group	C18 
+n	10
+
+     	Irred     	Operation
+   1 	 A          	 E         
+   2 	 B          	 C18       
+   3 	 E1         	 C9        
+   4 	 E2         	 C6        
+   5 	 E3         	 C9^2      
+   6 	 E4         	 C18^5     
+   7 	 E5         	 C3        
+   8 	 E6         	 C18^7     
+   9 	 E7         	 C9^4      
+  10 	 E8         	 C2        
+
+Table
+         1         2         3         4         5         6         7         8         9         10     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  
+   3   2.00000   1.87930   1.53200   1.00000   0.34730  -0.34730  -1.00000  -1.53200  -1.87930  -2.00000  
+   4   2.00000   1.53200   0.34730  -1.00000  -1.87930  -1.87930  -1.00000   0.34730   1.53200   2.00000  
+   5   2.00000   1.00000  -1.00000  -2.00000  -1.00000   1.00000   2.00000   1.00000  -1.00000  -2.00000  
+   6   2.00000   0.34730  -1.87930  -1.00000   1.53200   1.53200  -1.00000  -1.87930   0.34730   2.00000  
+   7   2.00000  -0.34730  -1.87930   1.00000   1.53200  -1.53200  -1.00000   1.87930   0.34730  -2.00000  
+   8   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  
+   9   2.00000  -1.53200   0.34730   1.00000  -1.87930   1.87930  -1.00000  -0.34730   1.53200  -2.00000  
+  10   2.00000  -1.87930   1.53200  -1.00000   0.34730   0.34730  -1.00000   1.53200  -1.87930   2.00000  
+

devel/symmetry/Symmetry/C18h

@@ -0,0 +1,48 @@
+Group	C18h 
+n	20
+
+     	Irred     	Operation
+   1 	 Ag         	 E         
+   2 	 Bg         	 C18       
+   3 	 E1g        	 C9        
+   4 	 E2g        	 C6        
+   5 	 E3g        	 C9^2      
+   6 	 E4g        	 C18^5     
+   7 	 E5g        	 C3        
+   8 	 E6g        	 C18^7     
+   9 	 E7g        	 C9^4      
+  10 	 E8g        	 C2        
+  11 	 Au         	 i         
+  12 	 Bu         	 S18       
+  13 	 E1u        	 S9        
+  14 	 E2u        	 S6        
+  15 	 E3u        	 S9^2      
+  16 	 E4u        	 S18^5     
+  17 	 E5u        	 S3        
+  18 	 E6u        	 S18^7     
+  19 	 E7u        	 S9^4      
+  20 	 E8u        	 sh        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15        16        17        18        19        20     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  -1.00000  
+   3   2.00000   1.87930   1.53200   1.00000   0.34730  -0.34730  -1.00000  -1.53200  -1.87930  -2.00000   2.00000  -1.87930  -1.53200  -1.00000  -0.34730   0.34730   1.00000   1.53200   1.87930  -2.00000  
+   4   2.00000   1.53200   0.34730  -1.00000  -1.87930  -1.87930  -1.00000   0.34730   1.53200   2.00000   2.00000   1.53200   0.34730  -1.00000  -1.87930  -1.87930  -1.00000   0.34730   1.53200   2.00000  
+   5   2.00000   1.00000  -1.00000  -2.00000  -1.00000   1.00000   2.00000   1.00000  -1.00000  -2.00000   2.00000  -1.00000   1.00000   2.00000   1.00000  -1.00000  -2.00000  -1.00000   1.00000  -2.00000  
+   6   2.00000   0.34730  -1.87930  -1.00000   1.53200   1.53200  -1.00000  -1.87930   0.34730   2.00000   2.00000   0.34730  -1.87930  -1.00000   1.53200   1.53200  -1.00000  -1.87930   0.34730   2.00000  
+   7   2.00000  -0.34730  -1.87930   1.00000   1.53200  -1.53200  -1.00000   1.87930   0.34730  -2.00000   2.00000   0.34730   1.87930  -1.00000  -1.53200   1.53200   1.00000  -1.87930  -0.34730  -2.00000  
+   8   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  
+   9   2.00000  -1.53200   0.34730   1.00000  -1.87930   1.87930  -1.00000  -0.34730   1.53200  -2.00000   2.00000   1.53200  -0.34730  -1.00000   1.87930  -1.87930   1.00000   0.34730  -1.53200  -2.00000  
+  10   2.00000  -1.87930   1.53200  -1.00000   0.34730   0.34730  -1.00000   1.53200  -1.87930   2.00000   2.00000  -1.87930   1.53200  -1.00000   0.34730   0.34730  -1.00000   1.53200  -1.87930   2.00000  
+  11   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  
+  12   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  -1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000   1.00000  
+  13   2.00000   1.87930   1.53200   1.00000   0.34730  -0.34730  -1.00000  -1.53200  -1.87930  -2.00000  -2.00000   1.87930   1.53200   1.00000   0.34730  -0.34730  -1.00000  -1.53200  -1.87930   2.00000  
+  14   2.00000   1.53200   0.34730  -1.00000  -1.87930  -1.87930  -1.00000   0.34730   1.53200   2.00000  -2.00000  -1.53200  -0.34730   1.00000   1.87930   1.87930   1.00000  -0.34730  -1.53200  -2.00000  
+  15   2.00000   1.00000  -1.00000  -2.00000  -1.00000   1.00000   2.00000   1.00000  -1.00000  -2.00000  -2.00000   1.00000  -1.00000  -2.00000  -1.00000   1.00000   2.00000   1.00000  -1.00000   2.00000  
+  16   2.00000   0.34730  -1.87930  -1.00000   1.53200   1.53200  -1.00000  -1.87930   0.34730   2.00000  -2.00000  -0.34730   1.87930   1.00000  -1.53200  -1.53200   1.00000   1.87930  -0.34730  -2.00000  
+  17   2.00000  -0.34730  -1.87930   1.00000   1.53200  -1.53200  -1.00000   1.87930   0.34730  -2.00000  -2.00000  -0.34730  -1.87930   1.00000   1.53200  -1.53200  -1.00000   1.87930   0.34730   2.00000  
+  18   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -2.00000   1.00000   1.00000  -2.00000   1.00000   1.00000  -2.00000   1.00000   1.00000  -2.00000  
+  19   2.00000  -1.53200   0.34730   1.00000  -1.87930   1.87930  -1.00000  -0.34730   1.53200  -2.00000  -2.00000  -1.53200   0.34730   1.00000  -1.87930   1.87930  -1.00000  -0.34730   1.53200   2.00000  
+  20   2.00000  -1.87930   1.53200  -1.00000   0.34730   0.34730  -1.00000   1.53200  -1.87930   2.00000  -2.00000   1.87930  -1.53200   1.00000  -0.34730  -0.34730   1.00000  -1.53200   1.87930  -2.00000  
+

devel/symmetry/Symmetry/C18v

@@ -0,0 +1,32 @@
+Group	C18v 
+n	12
+
+     	Irred     	Operation
+   1 	 A1         	 E         
+   2 	 A2         	 C18       
+   3 	 B1         	 C9        
+   4 	 B2         	 C6        
+   5 	 E1         	 C9^2      
+   6 	 E2         	 C18^5     
+   7 	 E3         	 C3        
+   8 	 E4         	 C18^7     
+   9 	 E5         	 C9^4      
+  10 	 E6         	 C2        
+  11 	 E7         	 sv        
+  12 	 E8         	 sd        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  
+   3   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  
+   4   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  -1.00000   1.00000  
+   5   2.00000   1.87930   1.53200   1.00000   0.34730  -0.34730  -1.00000  -1.53200  -1.87930  -2.00000   0.00000   0.00000  
+   6   2.00000   1.53200   0.34730  -1.00000  -1.87930  -1.87930  -1.00000   0.34730   1.53200   2.00000   0.00000   0.00000  
+   7   2.00000   1.00000  -1.00000  -2.00000  -1.00000   1.00000   2.00000   1.00000  -1.00000  -2.00000   0.00000   0.00000  
+   8   2.00000   0.34730  -1.87930  -1.00000   1.53200   1.53200  -1.00000  -1.87930   0.34730   2.00000   0.00000   0.00000  
+   9   2.00000  -0.34730  -1.87930   1.00000   1.53200  -1.53200  -1.00000   1.87930   0.34730  -2.00000   0.00000   0.00000  
+  10   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000   0.00000   0.00000  
+  11   2.00000  -1.53200   0.34730   1.00000  -1.87930   1.87930  -1.00000  -0.34730   1.53200  -2.00000   0.00000   0.00000  
+  12   2.00000  -1.87930   1.53200  -1.00000   0.34730   0.34730  -1.00000   1.53200  -1.87930   2.00000   0.00000   0.00000  
+

devel/symmetry/Symmetry/C19

@@ -0,0 +1,28 @@
+Group	C19 
+n	10
+
+     	Irred     	Operation
+   1 	 A          	 E         
+   2 	 E1         	 C19       
+   3 	 E2         	 C19^2     
+   4 	 E3         	 C19^3     
+   5 	 E4         	 C19^4     
+   6 	 E5         	 C19^5     
+   7 	 E6         	 C19^6     
+   8 	 E7         	 C19^7     
+   9 	 E8         	 C19^8     
+  10 	 E9         	 C19^9     
+
+Table
+         1         2         3         4         5         6         7         8         9         10     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   2.00000   1.89160   1.57820   1.09390   0.49090  -0.16510  -0.80330  -1.35450  -1.75890  -1.97270  
+   3   2.00000   1.57820   0.49090  -0.80330  -1.75890  -1.97270  -1.35450  -0.16510   1.09390   1.89160  
+   4   2.00000   1.09390  -0.80330  -1.97270  -1.35450   0.49090   1.89160   1.57820  -0.16510  -1.75890  
+   5   2.00000   0.49090  -1.75890  -1.35450   1.09390   1.89160  -0.16510  -1.97270  -0.80330   1.57820  
+   6   2.00000  -0.16510  -1.97270   0.49090   1.89160  -0.80330  -1.75890   1.09390   1.57820  -1.35450  
+   7   2.00000  -0.80330  -1.35450   1.89160  -0.16510  -1.75890   1.57820   0.49090  -1.97270   1.09390  
+   8   2.00000  -1.35450  -0.16510   1.57820  -1.97270   1.09390   0.49090  -1.75890   1.89160  -0.80330  
+   9   2.00000  -1.75890   1.09390  -0.16510  -0.80330   1.57820  -1.97270   1.89160  -1.35450   0.49090  
+  10   2.00000  -1.97270   1.89160  -1.75890   1.57820  -1.35450   1.09390  -0.80330   0.49090  -0.16510  
+

devel/symmetry/Symmetry/C19h

@@ -0,0 +1,48 @@
+Group	C19h 
+n	20
+
+     	Irred     	Operation
+   1 	 A'         	 E         
+   2 	 A"         	 C19       
+   3 	 E1'        	 C19^2     
+   4 	 E1"        	 C19^3     
+   5 	 E2'        	 C19^4     
+   6 	 E2"        	 C19^5     
+   7 	 E3'        	 C19^6     
+   8 	 E3"        	 C19^7     
+   9 	 E4'        	 C19^8     
+  10 	 E4"        	 C19^9     
+  11 	 E5'        	 sh        
+  12 	 E5"        	 S19       
+  13 	 E6'        	 S19^3     
+  14 	 E6"        	 S19^5     
+  15 	 E7'        	 S19^7     
+  16 	 E7"        	 S19^9     
+  17 	 E8'        	 S19^11    
+  18 	 E8"        	 S19^13    
+  19 	 E9'        	 S19^15    
+  20 	 E9"        	 S19^17    
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15        16        17        18        19        20     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  
+   3   2.00000   1.89163   1.57828   1.09390   0.49097  -0.16516  -0.80339  -1.35456  -1.75895  -1.97272   2.00000   1.89163   1.09390  -0.16516  -1.35456  -1.97272  -1.75895  -0.80339   0.49097   1.57828  
+   4   2.00000   1.89163   1.57828   1.09390   0.49097  -0.16516  -0.80339  -1.35456  -1.75895  -1.97272  -2.00000  -1.89163  -1.09390   0.16516   1.35456   1.97272   1.75895   0.80339  -0.49097  -1.57828  
+   5   2.00000   1.57828   0.49097  -0.80339  -1.75895  -1.97272  -1.35456  -0.16516   1.09390   1.89163   2.00000   1.57828  -0.80339  -1.97272  -0.16516   1.89163   1.09390  -1.35456  -1.75895   0.49097  
+   6   2.00000   1.57828   0.49097  -0.80339  -1.75895  -1.97272  -1.35456  -0.16516   1.09390   1.89163  -2.00000  -1.57828   0.80339   1.97272   0.16516  -1.89163  -1.09390   1.35456   1.75895  -0.49097  
+   7   2.00000   1.09390  -0.80339  -1.97272  -1.35456   0.49097   1.89163   1.57828  -0.16516  -1.75895   2.00000   1.09390  -1.97272   0.49097   1.57828  -1.75895  -0.16516   1.89163  -1.35456  -0.80339  
+   8   2.00000   1.09390  -0.80339  -1.97272  -1.35456   0.49097   1.89163   1.57828  -0.16516  -1.75895  -2.00000  -1.09390   1.97272  -0.49097  -1.57828   1.75895   0.16516  -1.89163   1.35456   0.80339  
+   9   2.00000   0.49097  -1.75895  -1.35456   1.09390   1.89163  -0.16516  -1.97272  -0.80339   1.57828   2.00000   0.49097  -1.35456   1.89163  -1.97272   1.57828  -0.80339  -0.16516   1.09390  -1.75895  
+  10   2.00000   0.49097  -1.75895  -1.35456   1.09390   1.89163  -0.16516  -1.97272  -0.80339   1.57828  -2.00000  -0.49097   1.35456  -1.89163   1.97272  -1.57828   0.80339   0.16516  -1.09390   1.75895  
+  11   2.00000  -0.16516  -1.97272   0.49097   1.89163  -0.80339  -1.75895   1.09390   1.57828  -1.35456   2.00000  -0.16516   0.49097  -0.80339   1.09390  -1.35456   1.57828  -1.75895   1.89163  -1.97272  
+  12   2.00000  -0.16516  -1.97272   0.49097   1.89163  -0.80339  -1.75895   1.09390   1.57828  -1.35456  -2.00000   0.16516  -0.49097   0.80339  -1.09390   1.35456  -1.57828   1.75895  -1.89163   1.97272  
+  13   2.00000  -0.80339  -1.35456   1.89163  -0.16516  -1.75895   1.57828   0.49097  -1.97272   1.09390   2.00000  -0.80339   1.89163  -1.75895   0.49097   1.09390  -1.97272   1.57828  -0.16516  -1.35456  
+  14   2.00000  -0.80339  -1.35456   1.89163  -0.16516  -1.75895   1.57828   0.49097  -1.97272   1.09390  -2.00000   0.80339  -1.89163   1.75895  -0.49097  -1.09390   1.97272  -1.57828   0.16516   1.35456  
+  15   2.00000  -1.35456  -0.16516   1.57828  -1.97272   1.09390   0.49097  -1.75895   1.89163  -0.80339   2.00000  -1.35456   1.57828   1.09390  -1.75895  -0.80339   1.89163   0.49097  -1.97272  -0.16516  
+  16   2.00000  -1.35456  -0.16516   1.57828  -1.97272   1.09390   0.49097  -1.75895   1.89163  -0.80339  -2.00000   1.35456  -1.57828  -1.09390   1.75895   0.80339  -1.89163  -0.49097   1.97272   0.16516  
+  17   2.00000  -1.75895   1.09390  -0.16516  -0.80339   1.57828  -1.97272   1.89163  -1.35456   0.49097   2.00000  -1.75895  -0.16516   1.57828   1.89163   0.49097  -1.35456  -1.97272  -0.80339   1.09390  
+  18   2.00000  -1.75895   1.09390  -0.16516  -0.80339   1.57828  -1.97272   1.89163  -1.35456   0.49097  -2.00000   1.75895   0.16516  -1.57828  -1.89163  -0.49097   1.35456   1.97272   0.80339  -1.09390  
+  19   2.00000  -1.97272   1.89163  -1.75895   1.57828  -1.35456   1.09390  -0.80339   0.49097  -0.16516   2.00000  -1.97272  -1.75895  -1.35456  -0.80339  -0.16516   0.49097   1.09390   1.57828   1.89163  
+  20   2.00000  -1.97272   1.89163  -1.75895   1.57828  -1.35456   1.09390  -0.80339   0.49097  -0.16516  -2.00000   1.97272   1.75895   1.35456   0.80339   0.16516  -0.49097  -1.09390  -1.57828  -1.89163  
+

devel/symmetry/Symmetry/C19v

@@ -0,0 +1,30 @@
+Group	C19v 
+n	11
+
+     	Irred     	Operation
+   1 	 A1         	 E         
+   2 	 A2         	 C19       
+   3 	 E1         	 C19^2     
+   4 	 E2         	 C19^3     
+   5 	 E3         	 C19^4     
+   6 	 E4         	 C19^5     
+   7 	 E5         	 C19^6     
+   8 	 E6         	 C19^7     
+   9 	 E7         	 C19^8     
+  10 	 E8         	 C19^9     
+  11 	 E9         	 sv        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  
+   3   2.00000   1.89160   1.57820   1.09390   0.49090  -0.16510  -0.80330  -1.35450  -1.75890  -1.97270   0.00000  
+   4   2.00000   1.57820   0.49090  -0.80330  -1.75890  -1.97270  -1.35450  -0.16510   1.09390   1.89160   0.00000  
+   5   2.00000   1.09390  -0.80330  -1.97270  -1.35450   0.49090   1.89160   1.57820  -0.16510  -1.75890   0.00000  
+   6   2.00000   0.49090  -1.75890  -1.35450   1.09390   1.89160  -0.16510  -1.97270  -0.80330   1.57820   0.00000  
+   7   2.00000  -0.16510  -1.97270   0.49090   1.89160  -0.80330  -1.75890   1.09390   1.57820  -1.35450   0.00000  
+   8   2.00000  -0.80330  -1.35450   1.89160  -0.16510  -1.75890   1.57820   0.49090  -1.97270   1.09390   0.00000  
+   9   2.00000  -1.35450  -0.16510   1.57820  -1.97270   1.09390   0.49090  -1.75890   1.89160  -0.80330   0.00000  
+  10   2.00000  -1.75890   1.09390  -0.16510  -0.80330   1.57820  -1.97270   1.89160  -1.35450   0.49090   0.00000  
+  11   2.00000  -1.97270   1.89160  -1.75890   1.57820  -1.35450   1.09390  -0.80330   0.49090  -0.16510   0.00000  
+

devel/symmetry/Symmetry/C1h

@@ -0,0 +1,12 @@
+Group	C1h 
+n	2
+
+     	Irred     	Operation
+   1 	 A'         	 E         
+   2 	 A"         	 sh        
+
+Table
+         1         2      
+   1   1.00000   1.00000  
+   2   1.00000  -1.00000  
+

devel/symmetry/Symmetry/C1v

@@ -0,0 +1,12 @@
+Group	C1v 
+n	2
+
+     	Irred     	Operation
+   1 	 A1         	 E         
+   2 	 A2         	 sv        
+
+Table
+         1         2      
+   1   1.00000   1.00000  
+   2   1.00000  -1.00000  
+

devel/symmetry/Symmetry/C2

@@ -0,0 +1,12 @@
+Group	C2 
+n	2
+
+     	Irred     	Operation
+   1 	 A          	 E         
+   2 	 B          	 C2        
+
+Table
+         1         2      
+   1   1.00000   1.00000  
+   2   1.00000  -1.00000  
+

devel/symmetry/Symmetry/C20

@@ -0,0 +1,30 @@
+Group	C20 
+n	11
+
+     	Irred     	Operation
+   1 	 A          	 E         
+   2 	 B          	 C20       
+   3 	 E1         	 C10       
+   4 	 E2         	 C20^3     
+   5 	 E3         	 C5        
+   6 	 E4         	 C4        
+   7 	 E5         	 C10^3     
+   8 	 E6         	 C20^7     
+   9 	 E7         	 C5^2      
+  10 	 E8         	 C20^9     
+  11 	 E9         	 C2        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  
+   3   2.00000   1.90210   1.61800   1.17550   0.61800   0.00000  -0.61800  -1.17550  -1.61800  -1.90210  -2.00000  
+   4   2.00000   1.61800   0.61800  -0.61800  -1.61800  -2.00000  -1.61800  -0.61800   0.61800   1.61800   2.00000  
+   5   2.00000   1.17550  -0.61800  -1.90210  -1.61800   0.00000   1.61800   1.90210   0.61800  -1.17550  -2.00000  
+   6   2.00000   0.61800  -1.61800  -1.61800   0.61800   2.00000   0.61800  -1.61800  -1.61800   0.61800   2.00000  
+   7   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000  
+   8   2.00000  -0.61800  -1.61800   1.61800   0.61800  -2.00000   0.61800   1.61800  -1.61800  -0.61800   2.00000  
+   9   2.00000  -1.17550  -0.61800   1.90210  -1.61800   0.00000   1.61800  -1.90210   0.61800   1.17550  -2.00000  
+  10   2.00000  -1.61800   0.61800   0.61800  -1.61800   2.00000  -1.61800   0.61800   0.61800  -1.61800   2.00000  
+  11   2.00000  -1.90210   1.61800  -1.17550   0.61800   0.00000  -0.61800   1.17550  -1.61800   1.90210  -2.00000  
+

devel/symmetry/Symmetry/C20h

@@ -0,0 +1,52 @@
+Group	C20h 
+n	22
+
+     	Irred     	Operation
+   1 	 Ag         	 E         
+   2 	 Bg         	 C20       
+   3 	 E1g        	 C10       
+   4 	 E2g        	 C20^3     
+   5 	 E3g        	 C5        
+   6 	 E4g        	 C4        
+   7 	 E5g        	 C10^3     
+   8 	 E6g        	 C20^7     
+   9 	 E7g        	 C5^2      
+  10 	 E8g        	 C20^9     
+  11 	 E9g        	 C2        
+  12 	 Au         	 i         
+  13 	 Bu         	 S20       
+  14 	 E1u        	 S10       
+  15 	 E2u        	 S20^3     
+  16 	 E3u        	 S5        
+  17 	 E4u        	 S4        
+  18 	 E5u        	 S10^3     
+  19 	 E6u        	 S20^7     
+  20 	 E7u        	 S5^2      
+  21 	 E8u        	 S20^9     
+  22 	 E9u        	 sh        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15        16        17        18        19        20        21        22     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  
+   3   2.00000   1.90210   1.61800   1.17550   0.61800   0.00000  -0.61800  -1.17550  -1.61800  -1.90210  -2.00000   2.00000  -1.90210  -1.61800  -1.17550  -0.61800   0.00000   0.61800   1.17550   1.61800   1.90210  -2.00000  
+   4   2.00000   1.61800   0.61800  -0.61800  -1.61800  -2.00000  -1.61800  -0.61800   0.61800   1.61800   2.00000   2.00000   1.61800   0.61800  -0.61800  -1.61800  -2.00000  -1.61800  -0.61800   0.61800   1.61800   2.00000  
+   5   2.00000   1.17550  -0.61800  -1.90210  -1.61800   0.00000   1.61800   1.90210   0.61800  -1.17550  -2.00000   2.00000  -1.17550   0.61800   1.90210   1.61800   0.00000  -1.61800  -1.90210  -0.61800   1.17550  -2.00000  
+   6   2.00000   0.61800  -1.61800  -1.61800   0.61800   2.00000   0.61800  -1.61800  -1.61800   0.61800   2.00000   2.00000   0.61800  -1.61800  -1.61800   0.61800   2.00000   0.61800  -1.61800  -1.61800   0.61800   2.00000  
+   7   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000  -2.00000  
+   8   2.00000  -0.61800  -1.61800   1.61800   0.61800  -2.00000   0.61800   1.61800  -1.61800  -0.61800   2.00000   2.00000  -0.61800  -1.61800   1.61800   0.61800  -2.00000   0.61800   1.61800  -1.61800  -0.61800   2.00000  
+   9   2.00000  -1.17550  -0.61800   1.90210  -1.61800   0.00000   1.61800  -1.90210   0.61800   1.17550  -2.00000   2.00000   1.17550   0.61800  -1.90210   1.61800   0.00000  -1.61800   1.90210  -0.61800  -1.17550  -2.00000  
+  10   2.00000  -1.61800   0.61800   0.61800  -1.61800   2.00000  -1.61800   0.61800   0.61800  -1.61800   2.00000   2.00000  -1.61800   0.61800   0.61800  -1.61800   2.00000  -1.61800   0.61800   0.61800  -1.61800   2.00000  
+  11   2.00000  -1.90210   1.61800  -1.17550   0.61800   0.00000  -0.61800   1.17550  -1.61800   1.90210  -2.00000   2.00000   1.90210  -1.61800   1.17550  -0.61800   0.00000   0.61800  -1.17550   1.61800  -1.90210  -2.00000  
+  12   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  
+  13   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  
+  14   2.00000   1.90210   1.61800   1.17550   0.61800   0.00000  -0.61800  -1.17550  -1.61800  -1.90210  -2.00000  -2.00000   1.90210   1.61800   1.17550   0.61800   0.00000  -0.61800  -1.17550  -1.61800  -1.90210   2.00000  
+  15   2.00000   1.61800   0.61800  -0.61800  -1.61800  -2.00000  -1.61800  -0.61800   0.61800   1.61800   2.00000  -2.00000  -1.61800  -0.61800   0.61800   1.61800   2.00000   1.61800   0.61800  -0.61800  -1.61800  -2.00000  
+  16   2.00000   1.17550  -0.61800  -1.90210  -1.61800   0.00000   1.61800   1.90210   0.61800  -1.17550  -2.00000  -2.00000   1.17550  -0.61800  -1.90210  -1.61800   0.00000   1.61800   1.90210   0.61800  -1.17550   2.00000  
+  17   2.00000   0.61800  -1.61800  -1.61800   0.61800   2.00000   0.61800  -1.61800  -1.61800   0.61800   2.00000  -2.00000  -0.61800   1.61800   1.61800  -0.61800  -2.00000  -0.61800   1.61800   1.61800  -0.61800  -2.00000  
+  18   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000  -2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000   2.00000  
+  19   2.00000  -0.61800  -1.61800   1.61800   0.61800  -2.00000   0.61800   1.61800  -1.61800  -0.61800   2.00000  -2.00000   0.61800   1.61800  -1.61800  -0.61800   2.00000  -0.61800  -1.61800   1.61800   0.61800  -2.00000  
+  20   2.00000  -1.17550  -0.61800   1.90210  -1.61800   0.00000   1.61800  -1.90210   0.61800   1.17550  -2.00000  -2.00000  -1.17550  -0.61800   1.90210  -1.61800   0.00000   1.61800  -1.90210   0.61800   1.17550   2.00000  
+  21   2.00000  -1.61800   0.61800   0.61800  -1.61800   2.00000  -1.61800   0.61800   0.61800  -1.61800   2.00000  -2.00000   1.61800  -0.61800  -0.61800   1.61800  -2.00000   1.61800  -0.61800  -0.61800   1.61800  -2.00000  
+  22   2.00000  -1.90210   1.61800  -1.17550   0.61800   0.00000  -0.61800   1.17550  -1.61800   1.90210  -2.00000  -2.00000  -1.90210   1.61800  -1.17550   0.61800   0.00000  -0.61800   1.17550  -1.61800   1.90210   2.00000  
+

devel/symmetry/Symmetry/C20v

@@ -0,0 +1,34 @@
+Group	C20v 
+n	13
+
+     	Irred     	Operation
+   1 	 A1         	 E         
+   2 	 A2         	 C20       
+   3 	 B1         	 C10       
+   4 	 B2         	 C20^3     
+   5 	 E1         	 C5        
+   6 	 E2         	 C4        
+   7 	 E3         	 C10^3     
+   8 	 E4         	 C20^7     
+   9 	 E5         	 C5^2      
+  10 	 E6         	 C20^9     
+  11 	 E7         	 C2        
+  12 	 E8         	 sv        
+  13 	 E9         	 sd        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  
+   3   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000   1.00000  -1.00000  
+   4   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  
+   5   2.00000   1.90210   1.61800   1.17550   0.61800   0.00000  -0.61800  -1.17550  -1.61800  -1.90210  -2.00000   0.00000   0.00000  
+   6   2.00000   1.61800   0.61800  -0.61800  -1.61800  -2.00000  -1.61800  -0.61800   0.61800   1.61800   2.00000   0.00000   0.00000  
+   7   2.00000   1.17550  -0.61800  -1.90210  -1.61800   0.00000   1.61800   1.90210   0.61800  -1.17550  -2.00000   0.00000   0.00000  
+   8   2.00000   0.61800  -1.61800  -1.61800   0.61800   2.00000   0.61800  -1.61800  -1.61800   0.61800   2.00000   0.00000   0.00000  
+   9   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   0.00000  
+  10   2.00000  -0.61800  -1.61800   1.61800   0.61800  -2.00000   0.61800   1.61800  -1.61800  -0.61800   2.00000   0.00000   0.00000  
+  11   2.00000  -1.17550  -0.61800   1.90210  -1.61800   0.00000   1.61800  -1.90210   0.61800   1.17550  -2.00000   0.00000   0.00000  
+  12   2.00000  -1.61800   0.61800   0.61800  -1.61800   2.00000  -1.61800   0.61800   0.61800  -1.61800   2.00000   0.00000   0.00000  
+  13   2.00000  -1.90210   1.61800  -1.17550   0.61800   0.00000  -0.61800   1.17550  -1.61800   1.90210  -2.00000   0.00000   0.00000  
+

devel/symmetry/Symmetry/C21

@@ -0,0 +1,30 @@
+Group	C21 
+n	11
+
+     	Irred     	Operation
+   1 	 A          	 E         
+   2 	 E1         	 C21       
+   3 	 E2         	 C21^2     
+   4 	 E3         	 C7        
+   5 	 E4         	 C21^4     
+   6 	 E5         	 C21^5     
+   7 	 E6         	 C7^2      
+   8 	 E7         	 C3        
+   9 	 E8         	 C21^8     
+  10 	 E9         	 C7^3      
+  11 	 E10        	 C21^10    
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   2.00000   1.91115   1.65248   1.24698   0.73068   0.14946  -0.44504  -1.00000  -1.46610  -1.80194  -1.97766  
+   3   2.00000   1.65248   0.73068  -0.44504  -1.46610  -1.97766  -1.80194  -1.00000   0.14946   1.24698   1.91115  
+   4   2.00000   1.24698  -0.44504  -1.80194  -1.80194  -0.44504   1.24698   2.00000   1.24698  -0.44504  -1.80194  
+   5   2.00000   0.73068  -1.46610  -1.80194   0.14946   1.91115   1.24698  -1.00000  -1.97766  -0.44504   1.65248  
+   6   2.00000   0.14946  -1.97766  -0.44504   1.91115   0.73068  -1.80194  -1.00000   1.65248   1.24698  -1.46610  
+   7   2.00000  -0.44504  -1.80194   1.24698   1.24698  -1.80194  -0.44504   2.00000  -0.44504  -1.80194   1.24698  
+   8   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  
+   9   2.00000  -1.46610   0.14946   1.24698  -1.97766   1.65248  -0.44504  -1.00000   1.91115  -1.80194   0.73068  
+  10   2.00000  -1.80194   1.24698  -0.44504  -0.44504   1.24698  -1.80194   2.00000  -1.80194   1.24698  -0.44504  
+  11   2.00000  -1.97766   1.91115  -1.80194   1.65248  -1.46610   1.24698  -1.00000   0.73068  -0.44504   0.14946  
+

devel/symmetry/Symmetry/C21h

@@ -0,0 +1,52 @@
+Group	C21h 
+n	22
+
+     	Irred     	Operation
+   1 	 A'         	 E         
+   2 	 A"         	 C21       
+   3 	 E1'        	 C21^2     
+   4 	 E1"        	 C7        
+   5 	 E2'        	 C21^4     
+   6 	 E2"        	 C21^5     
+   7 	 E3'        	 C7^2      
+   8 	 E3"        	 C3        
+   9 	 E4'        	 C21^8     
+  10 	 E4"        	 C7^3      
+  11 	 E5'        	 C21^10    
+  12 	 E5"        	 sh        
+  13 	 E6'        	 S21       
+  14 	 E6"        	 S7        
+  15 	 E7'        	 S21^5     
+  16 	 E7"        	 S3        
+  17 	 E8'        	 S7^3      
+  18 	 E8"        	 S21^11    
+  19 	 E9'        	 S21^13    
+  20 	 E9"        	 S7^5      
+  21 	 E10'       	 S21^17    
+  22 	 E10"       	 S21^19    
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15        16        17        18        19        20        21        22     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  
+   3   2.00000   1.91115   1.65248   1.24698   0.73068   0.14946  -0.44504  -1.00000  -1.46610  -1.80194  -1.97766   2.00000   1.91115   1.24698   0.14946  -1.00000  -1.80194  -1.97766  -1.46610  -0.44504   0.73068   1.65248  
+   4   2.00000   1.91115   1.65248   1.24698   0.73068   0.14946  -0.44504  -1.00000  -1.46610  -1.80194  -1.97766  -2.00000  -1.91115  -1.24698  -0.14946   1.00000   1.80194   1.97766   1.46610   0.44504  -0.73068  -1.65248  
+   5   2.00000   1.65248   0.73068  -0.44504  -1.46610  -1.97766  -1.80194  -1.00000   0.14946   1.24698   1.91115   2.00000   1.65248  -0.44504  -1.97766  -1.00000   1.24698   1.91115   0.14946  -1.80194  -1.46610   0.73068  
+   6   2.00000   1.65248   0.73068  -0.44504  -1.46610  -1.97766  -1.80194  -1.00000   0.14946   1.24698   1.91115  -2.00000  -1.65248   0.44504   1.97766   1.00000  -1.24698  -1.91115  -0.14946   1.80194   1.46610  -0.73068  
+   7   2.00000   1.24698  -0.44504  -1.80194  -1.80194  -0.44504   1.24698   2.00000   1.24698  -0.44504  -1.80194   2.00000   1.24698  -1.80194  -0.44504   2.00000  -0.44504  -1.80194   1.24698   1.24698  -1.80194  -0.44504  
+   8   2.00000   1.24698  -0.44504  -1.80194  -1.80194  -0.44504   1.24698   2.00000   1.24698  -0.44504  -1.80194  -2.00000  -1.24698   1.80194   0.44504  -2.00000   0.44504   1.80194  -1.24698  -1.24698   1.80194   0.44504  
+   9   2.00000   0.73068  -1.46610  -1.80194   0.14946   1.91115   1.24698  -1.00000  -1.97766  -0.44504   1.65248   2.00000   0.73068  -1.80194   1.91115  -1.00000  -0.44504   1.65248  -1.97766   1.24698   0.14946  -1.46610  
+  10   2.00000   0.73068  -1.46610  -1.80194   0.14946   1.91115   1.24698  -1.00000  -1.97766  -0.44504   1.65248  -2.00000  -0.73068   1.80194  -1.91115   1.00000   0.44504  -1.65248   1.97766  -1.24698  -0.14946   1.46610  
+  11   2.00000   0.14946  -1.97766  -0.44504   1.91115   0.73068  -1.80194  -1.00000   1.65248   1.24698  -1.46610   2.00000   0.14946  -0.44504   0.73068  -1.00000   1.24698  -1.46610   1.65248  -1.80194   1.91115  -1.97766  
+  12   2.00000   0.14946  -1.97766  -0.44504   1.91115   0.73068  -1.80194  -1.00000   1.65248   1.24698  -1.46610  -2.00000  -0.14946   0.44504  -0.73068   1.00000  -1.24698   1.46610  -1.65248   1.80194  -1.91115   1.97766  
+  13   2.00000  -0.44504  -1.80194   1.24698   1.24698  -1.80194  -0.44504   2.00000  -0.44504  -1.80194   1.24698   2.00000  -0.44504   1.24698  -1.80194   2.00000  -1.80194   1.24698  -0.44504  -0.44504   1.24698  -1.80194  
+  14   2.00000  -0.44504  -1.80194   1.24698   1.24698  -1.80194  -0.44504   2.00000  -0.44504  -1.80194   1.24698  -2.00000   0.44504  -1.24698   1.80194  -2.00000   1.80194  -1.24698   0.44504   0.44504  -1.24698   1.80194  
+  15   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000   2.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000  
+  16   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -2.00000   1.00000  -2.00000   1.00000   1.00000  -2.00000   1.00000   1.00000  -2.00000   1.00000   1.00000  
+  17   2.00000  -1.46610   0.14946   1.24698  -1.97766   1.65248  -0.44504  -1.00000   1.91115  -1.80194   0.73068   2.00000  -1.46610   1.24698   1.65248  -1.00000  -1.80194   0.73068   1.91115  -0.44504  -1.97766   0.14946  
+  18   2.00000  -1.46610   0.14946   1.24698  -1.97766   1.65248  -0.44504  -1.00000   1.91115  -1.80194   0.73068  -2.00000   1.46610  -1.24698  -1.65248   1.00000   1.80194  -0.73068  -1.91115   0.44504   1.97766  -0.14946  
+  19   2.00000  -1.80194   1.24698  -0.44504  -0.44504   1.24698  -1.80194   2.00000  -1.80194   1.24698  -0.44504   2.00000  -1.80194  -0.44504   1.24698   2.00000   1.24698  -0.44504  -1.80194  -1.80194  -0.44504   1.24698  
+  20   2.00000  -1.80194   1.24698  -0.44504  -0.44504   1.24698  -1.80194   2.00000  -1.80194   1.24698  -0.44504  -2.00000   1.80194   0.44504  -1.24698  -2.00000  -1.24698   0.44504   1.80194   1.80194   0.44504  -1.24698  
+  21   2.00000  -1.97766   1.91115  -1.80194   1.65248  -1.46610   1.24698  -1.00000   0.73068  -0.44504   0.14946   2.00000  -1.97766  -1.80194  -1.46610  -1.00000  -0.44504   0.14946   0.73068   1.24698   1.65248   1.91115  
+  22   2.00000  -1.97766   1.91115  -1.80194   1.65248  -1.46610   1.24698  -1.00000   0.73068  -0.44504   0.14946  -2.00000   1.97766   1.80194   1.46610   1.00000   0.44504  -0.14946  -0.73068  -1.24698  -1.65248  -1.91115  
+

devel/symmetry/Symmetry/C21v

@@ -0,0 +1,32 @@
+Group	C21v 
+n	12
+
+     	Irred     	Operation
+   1 	 A1         	 E         
+   2 	 A2         	 C21       
+   3 	 E1         	 C21^2     
+   4 	 E2         	 C7        
+   5 	 E3         	 C21^4     
+   6 	 E4         	 C21^5     
+   7 	 E5         	 C7^2      
+   8 	 E6         	 C3        
+   9 	 E7         	 C21^8     
+  10 	 E8         	 C7^3      
+  11 	 E9         	 C21^10    
+  12 	 E10        	 sv        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  
+   3   2.00000   1.91115   1.65248   1.24698   0.73068   0.14946  -0.44504  -1.00000  -1.46610  -1.80194  -1.97766   0.00000  
+   4   2.00000   1.65248   0.73068  -0.44504  -1.46610  -1.97766  -1.80194  -1.00000   0.14946   1.24698   1.91115   0.00000  
+   5   2.00000   1.24698  -0.44504  -1.80194  -1.80194  -0.44504   1.24698   2.00000   1.24698  -0.44504  -1.80194   0.00000  
+   6   2.00000   0.73068  -1.46610  -1.80194   0.14946   1.91115   1.24698  -1.00000  -1.97766  -0.44504   1.65248   0.00000  
+   7   2.00000   0.14946  -1.97766  -0.44504   1.91115   0.73068  -1.80194  -1.00000   1.65248   1.24698  -1.46610   0.00000  
+   8   2.00000  -0.44504  -1.80194   1.24698   1.24698  -1.80194  -0.44504   2.00000  -0.44504  -1.80194   1.24698   0.00000  
+   9   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000   0.00000  
+  10   2.00000  -1.46610   0.14946   1.24698  -1.97766   1.65248  -0.44504  -1.00000   1.91115  -1.80194   0.73068   0.00000  
+  11   2.00000  -1.80194   1.24698  -0.44504  -0.44504   1.24698  -1.80194   2.00000  -1.80194   1.24698  -0.44504   0.00000  
+  12   2.00000  -1.97766   1.91115  -1.80194   1.65248  -1.46610   1.24698  -1.00000   0.73068  -0.44504   0.14946   0.00000  
+

devel/symmetry/Symmetry/C22

@@ -0,0 +1,32 @@
+Group	C22 
+n	12
+
+     	Irred     	Operation
+   1 	 A          	 E         
+   2 	 B          	 C22       
+   3 	 E1         	 C11       
+   4 	 E2         	 C22^3     
+   5 	 E3         	 C11^2     
+   6 	 E4         	 C22^5     
+   7 	 E5         	 C11^3     
+   8 	 E6         	 C22^7     
+   9 	 E7         	 C11^4     
+  10 	 E8         	 C22^9     
+  11 	 E9         	 C11^5     
+  12 	 E10        	 C2        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  
+   3   2.00000   1.91890   1.68250   1.30970   0.83080   0.28460  -0.28460  -0.83080  -1.30970  -1.68250  -1.91890  -2.00000  
+   4   2.00000   1.68250   0.83080  -0.28460  -1.30970  -1.91890  -1.91890  -1.30970  -0.28460   0.83080   1.68250   2.00000  
+   5   2.00000   1.30970  -0.28460  -1.68250  -1.91890  -0.83080   0.83080   1.91890   1.68250   0.28460  -1.30970  -2.00000  
+   6   2.00000   0.83080  -1.30970  -1.91890  -0.28460   1.68250   1.68250  -0.28460  -1.91890  -1.30970   0.83080   2.00000  
+   7   2.00000   0.28460  -1.91890  -0.83080   1.68250   1.30970  -1.30970  -1.68250   0.83080   1.91890  -0.28460  -2.00000  
+   8   2.00000  -0.28460  -1.91890   0.83080   1.68250  -1.30970  -1.30970   1.68250   0.83080  -1.91890  -0.28460   2.00000  
+   9   2.00000  -0.83080  -1.30970   1.91890  -0.28460  -1.68250   1.68250   0.28460  -1.91890   1.30970   0.83080  -2.00000  
+  10   2.00000  -1.30970  -0.28460   1.68250  -1.91890   0.83080   0.83080  -1.91890   1.68250  -0.28460  -1.30970   2.00000  
+  11   2.00000  -1.68250   0.83080   0.28460  -1.30970   1.91890  -1.91890   1.30970  -0.28460  -0.83080   1.68250  -2.00000  
+  12   2.00000  -1.91890   1.68250  -1.30970   0.83080  -0.28460  -0.28460   0.83080  -1.30970   1.68250  -1.91890   2.00000  
+

devel/symmetry/Symmetry/C22h

@@ -0,0 +1,56 @@
+Group	C22h 
+n	24
+
+     	Irred     	Operation
+   1 	 Ag         	 E         
+   2 	 Bg         	 C22       
+   3 	 E1g        	 C11       
+   4 	 E2g        	 C22^3     
+   5 	 E3g        	 C11^2     
+   6 	 E4g        	 C22^5     
+   7 	 E5g        	 C11^3     
+   8 	 E6g        	 C22^7     
+   9 	 E7g        	 C11^4     
+  10 	 E8g        	 C22^9     
+  11 	 E9g        	 C11^5     
+  12 	 E10g       	 C2        
+  13 	 Au         	 i         
+  14 	 Bu         	 S22       
+  15 	 E1u        	 S11       
+  16 	 E2u        	 S22^3     
+  17 	 E3u        	 S11^2     
+  18 	 E4u        	 S22^5     
+  19 	 E5u        	 S11^3     
+  20 	 E6u        	 S22^7     
+  21 	 E7u        	 S11^4     
+  22 	 E8u        	 S22^9     
+  23 	 E9u        	 S11^5     
+  24 	 E10u       	 sh        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15        16        17        18        19        20        21        22        23        24     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  -1.00000  
+   3   2.00000   1.91890   1.68250   1.30970   0.83080   0.28460  -0.28460  -0.83080  -1.30970  -1.68250  -1.91890  -2.00000   2.00000  -1.91890  -1.68250  -1.30970  -0.83080  -0.28460   0.28460   0.83080   1.30970   1.68250   1.91890  -2.00000  
+   4   2.00000   1.68250   0.83080  -0.28460  -1.30970  -1.91890  -1.91890  -1.30970  -0.28460   0.83080   1.68250   2.00000   2.00000   1.68250   0.83080  -0.28460  -1.30970  -1.91890  -1.91890  -1.30970  -0.28460   0.83080   1.68250   2.00000  
+   5   2.00000   1.30970  -0.28460  -1.68250  -1.91890  -0.83080   0.83080   1.91890   1.68250   0.28460  -1.30970  -2.00000   2.00000  -1.30970   0.28460   1.68250   1.91890   0.83080  -0.83080  -1.91890  -1.68250  -0.28460   1.30970  -2.00000  
+   6   2.00000   0.83080  -1.30970  -1.91890  -0.28460   1.68250   1.68250  -0.28460  -1.91890  -1.30970   0.83080   2.00000   2.00000   0.83080  -1.30970  -1.91890  -0.28460   1.68250   1.68250  -0.28460  -1.91890  -1.30970   0.83080   2.00000  
+   7   2.00000   0.28460  -1.91890  -0.83080   1.68250   1.30970  -1.30970  -1.68250   0.83080   1.91890  -0.28460  -2.00000   2.00000  -0.28460   1.91890   0.83080  -1.68250  -1.30970   1.30970   1.68250  -0.83080  -1.91890   0.28460  -2.00000  
+   8   2.00000  -0.28460  -1.91890   0.83080   1.68250  -1.30970  -1.30970   1.68250   0.83080  -1.91890  -0.28460   2.00000   2.00000  -0.28460  -1.91890   0.83080   1.68250  -1.30970  -1.30970   1.68250   0.83080  -1.91890  -0.28460   2.00000  
+   9   2.00000  -0.83080  -1.30970   1.91890  -0.28460  -1.68250   1.68250   0.28460  -1.91890   1.30970   0.83080  -2.00000   2.00000   0.83080   1.30970  -1.91890   0.28460   1.68250  -1.68250  -0.28460   1.91890  -1.30970  -0.83080  -2.00000  
+  10   2.00000  -1.30970  -0.28460   1.68250  -1.91890   0.83080   0.83080  -1.91890   1.68250  -0.28460  -1.30970   2.00000   2.00000  -1.30970  -0.28460   1.68250  -1.91890   0.83080   0.83080  -1.91890   1.68250  -0.28460  -1.30970   2.00000  
+  11   2.00000  -1.68250   0.83080   0.28460  -1.30970   1.91890  -1.91890   1.30970  -0.28460  -0.83080   1.68250  -2.00000   2.00000   1.68250  -0.83080  -0.28460   1.30970  -1.91890   1.91890  -1.30970   0.28460   0.83080  -1.68250  -2.00000  
+  12   2.00000  -1.91890   1.68250  -1.30970   0.83080  -0.28460  -0.28460   0.83080  -1.30970   1.68250  -1.91890   2.00000   2.00000  -1.91890   1.68250  -1.30970   0.83080  -0.28460  -0.28460   0.83080  -1.30970   1.68250  -1.91890   2.00000  
+  13   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  
+  14   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  -1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000   1.00000  
+  15   2.00000   1.91890   1.68250   1.30970   0.83080   0.28460  -0.28460  -0.83080  -1.30970  -1.68250  -1.91890  -2.00000  -2.00000   1.91890   1.68250   1.30970   0.83080   0.28460  -0.28460  -0.83080  -1.30970  -1.68250  -1.91890   2.00000  
+  16   2.00000   1.68250   0.83080  -0.28460  -1.30970  -1.91890  -1.91890  -1.30970  -0.28460   0.83080   1.68250   2.00000  -2.00000  -1.68250  -0.83080   0.28460   1.30970   1.91890   1.91890   1.30970   0.28460  -0.83080  -1.68250  -2.00000  
+  17   2.00000   1.30970  -0.28460  -1.68250  -1.91890  -0.83080   0.83080   1.91890   1.68250   0.28460  -1.30970  -2.00000  -2.00000   1.30970  -0.28460  -1.68250  -1.91890  -0.83080   0.83080   1.91890   1.68250   0.28460  -1.30970   2.00000  
+  18   2.00000   0.83080  -1.30970  -1.91890  -0.28460   1.68250   1.68250  -0.28460  -1.91890  -1.30970   0.83080   2.00000  -2.00000  -0.83080   1.30970   1.91890   0.28460  -1.68250  -1.68250   0.28460   1.91890   1.30970  -0.83080  -2.00000  
+  19   2.00000   0.28460  -1.91890  -0.83080   1.68250   1.30970  -1.30970  -1.68250   0.83080   1.91890  -0.28460  -2.00000  -2.00000   0.28460  -1.91890  -0.83080   1.68250   1.30970  -1.30970  -1.68250   0.83080   1.91890  -0.28460   2.00000  
+  20   2.00000  -0.28460  -1.91890   0.83080   1.68250  -1.30970  -1.30970   1.68250   0.83080  -1.91890  -0.28460   2.00000  -2.00000   0.28460   1.91890  -0.83080  -1.68250   1.30970   1.30970  -1.68250  -0.83080   1.91890   0.28460  -2.00000  
+  21   2.00000  -0.83080  -1.30970   1.91890  -0.28460  -1.68250   1.68250   0.28460  -1.91890   1.30970   0.83080  -2.00000  -2.00000  -0.83080  -1.30970   1.91890  -0.28460  -1.68250   1.68250   0.28460  -1.91890   1.30970   0.83080   2.00000  
+  22   2.00000  -1.30970  -0.28460   1.68250  -1.91890   0.83080   0.83080  -1.91890   1.68250  -0.28460  -1.30970   2.00000  -2.00000   1.30970   0.28460  -1.68250   1.91890  -0.83080  -0.83080   1.91890  -1.68250   0.28460   1.30970  -2.00000  
+  23   2.00000  -1.68250   0.83080   0.28460  -1.30970   1.91890  -1.91890   1.30970  -0.28460  -0.83080   1.68250  -2.00000  -2.00000  -1.68250   0.83080   0.28460  -1.30970   1.91890  -1.91890   1.30970  -0.28460  -0.83080   1.68250   2.00000  
+  24   2.00000  -1.91890   1.68250  -1.30970   0.83080  -0.28460  -0.28460   0.83080  -1.30970   1.68250  -1.91890   2.00000  -2.00000   1.91890  -1.68250   1.30970  -0.83080   0.28460   0.28460  -0.83080   1.30970  -1.68250   1.91890  -2.00000  
+

devel/symmetry/Symmetry/C22v

@@ -0,0 +1,36 @@
+Group	C22v 
+n	14
+
+     	Irred     	Operation
+   1 	 A1         	 E         
+   2 	 A2         	 C22       
+   3 	 B1         	 C11       
+   4 	 B2         	 C22^3     
+   5 	 E1         	 C11^2     
+   6 	 E2         	 C22^5     
+   7 	 E3         	 C11^3     
+   8 	 E4         	 C22^7     
+   9 	 E5         	 C11^4     
+  10 	 E6         	 C22^9     
+  11 	 E7         	 C11^5     
+  12 	 E8         	 C2        
+  13 	 E9         	 sv        
+  14 	 E10        	 sd        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  
+   3   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  
+   4   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  -1.00000   1.00000  
+   5   2.00000   1.91890   1.68250   1.30970   0.83080   0.28460  -0.28460  -0.83080  -1.30970  -1.68250  -1.91890  -2.00000   0.00000   0.00000  
+   6   2.00000   1.68250   0.83080  -0.28460  -1.30970  -1.91890  -1.91890  -1.30970  -0.28460   0.83080   1.68250   2.00000   0.00000   0.00000  
+   7   2.00000   1.30970  -0.28460  -1.68250  -1.91890  -0.83080   0.83080   1.91890   1.68250   0.28460  -1.30970  -2.00000   0.00000   0.00000  
+   8   2.00000   0.83080  -1.30970  -1.91890  -0.28460   1.68250   1.68250  -0.28460  -1.91890  -1.30970   0.83080   2.00000   0.00000   0.00000  
+   9   2.00000   0.28460  -1.91890  -0.83080   1.68250   1.30970  -1.30970  -1.68250   0.83080   1.91890  -0.28460  -2.00000   0.00000   0.00000  
+  10   2.00000  -0.28460  -1.91890   0.83080   1.68250  -1.30970  -1.30970   1.68250   0.83080  -1.91890  -0.28460   2.00000   0.00000   0.00000  
+  11   2.00000  -0.83080  -1.30970   1.91890  -0.28460  -1.68250   1.68250   0.28460  -1.91890   1.30970   0.83080  -2.00000   0.00000   0.00000  
+  12   2.00000  -1.30970  -0.28460   1.68250  -1.91890   0.83080   0.83080  -1.91890   1.68250  -0.28460  -1.30970   2.00000   0.00000   0.00000  
+  13   2.00000  -1.68250   0.83080   0.28460  -1.30970   1.91890  -1.91890   1.30970  -0.28460  -0.83080   1.68250  -2.00000   0.00000   0.00000  
+  14   2.00000  -1.91890   1.68250  -1.30970   0.83080  -0.28460  -0.28460   0.83080  -1.30970   1.68250  -1.91890   2.00000   0.00000   0.00000  
+

devel/symmetry/Symmetry/C23

@@ -0,0 +1,32 @@
+Group	C23 
+n	12
+
+     	Irred     	Operation
+   1 	 A          	 E         
+   2 	 E1         	 C23       
+   3 	 E2         	 C23^2     
+   4 	 E3         	 C23^3     
+   5 	 E4         	 C23^4     
+   6 	 E5         	 C23^5     
+   7 	 E6         	 C23^6     
+   8 	 E7         	 C23^7     
+   9 	 E8         	 C23^8     
+  10 	 E9         	 C23^9     
+  11 	 E10        	 C23^10    
+  12 	 E11        	 C23^11    
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   2.00000   1.92583   1.70884   1.36511   0.92013   0.40691  -0.13648  -0.66976  -1.15336  -1.55142  -1.83442  -1.98137  
+   3   2.00000   1.70884   0.92013  -0.13648  -1.15336  -1.83442  -1.98137  -1.55142  -0.66976   0.40691   1.36511   1.92583  
+   4   2.00000   1.36511  -0.13648  -1.55142  -1.98137  -1.15336   0.40691   1.70884   1.92583   0.92013  -0.66976  -1.83442  
+   5   2.00000   0.92013  -1.15336  -1.98137  -0.66976   1.36511   1.92583   0.40691  -1.55142  -1.83442  -0.13648   1.70884  
+   6   2.00000   0.40691  -1.83442  -1.15336   1.36511   1.70884  -0.66976  -1.98137  -0.13648   1.92583   0.92013  -1.55142  
+   7   2.00000  -0.13648  -1.98137   0.40691   1.92583  -0.66976  -1.83442   0.92013   1.70884  -1.15336  -1.55142   1.36511  
+   8   2.00000  -0.66976  -1.55142   1.70884   0.40691  -1.98137   0.92013   1.36511  -1.83442  -0.13648   1.92583  -1.15336  
+   9   2.00000  -1.15336  -0.66976   1.92583  -1.55142  -0.13648   1.70884  -1.83442   0.40691   1.36511  -1.98137   0.92013  
+  10   2.00000  -1.55142   0.40691   0.92013  -1.83442   1.92583  -1.15336  -0.13648   1.36511  -1.98137   1.70884  -0.66976  
+  11   2.00000  -1.83442   1.36511  -0.66976  -0.13648   0.92013  -1.55142   1.92583  -1.98137   1.70884  -1.15336   0.40691  
+  12   2.00000  -1.98137   1.92583  -1.83442   1.70884  -1.55142   1.36511  -1.15336   0.92013  -0.66976   0.40691  -0.13648  
+

devel/symmetry/Symmetry/C23h

@@ -0,0 +1,56 @@
+Group	C23h 
+n	24
+
+     	Irred     	Operation
+   1 	 A'         	 E         
+   2 	 A"         	 C23       
+   3 	 E1'        	 C23^2     
+   4 	 E1"        	 C23^3     
+   5 	 E2'        	 C23^4     
+   6 	 E2"        	 C23^5     
+   7 	 E3'        	 C23^6     
+   8 	 E3"        	 C23^7     
+   9 	 E4'        	 C23^8     
+  10 	 E4"        	 C23^9     
+  11 	 E5'        	 C23^10    
+  12 	 E5"        	 C23^11    
+  13 	 E6'        	 sh        
+  14 	 E6"        	 S23       
+  15 	 E7'        	 S23^3     
+  16 	 E7"        	 S23^5     
+  17 	 E8'        	 S23^7     
+  18 	 E8"        	 S23^9     
+  19 	 E9'        	 S23^11    
+  20 	 E9"        	 S23^13    
+  21 	 E10'       	 S23^15    
+  22 	 E10"       	 S23^17    
+  23 	 E11'       	 S23^19    
+  24 	 E11"       	 S23^21    
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15        16        17        18        19        20        21        22        23        24     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  
+   3   2.00000   1.92583   1.70884   1.36511   0.92013   0.40691  -0.13648  -0.66976  -1.15336  -1.55142  -1.83442  -1.98137   2.00000   1.92583   1.36511   0.40691  -0.66976  -1.55142  -1.98137  -1.83442  -1.15336  -0.13648   0.92013   1.70884  
+   4   2.00000   1.92583   1.70884   1.36511   0.92013   0.40691  -0.13648  -0.66976  -1.15336  -1.55142  -1.83442  -1.98137  -2.00000  -1.92583  -1.36511  -0.40691   0.66976   1.55142   1.98137   1.83442   1.15336   0.13648  -0.92013  -1.70884  
+   5   2.00000   1.70884   0.92013  -0.13648  -1.15336  -1.83442  -1.98137  -1.55142  -0.66976   0.40691   1.36511   1.92583   2.00000   1.70884  -0.13648  -1.83442  -1.55142   0.40691   1.92583   1.36511  -0.66976  -1.98137  -1.15336   0.92013  
+   6   2.00000   1.70884   0.92013  -0.13648  -1.15336  -1.83442  -1.98137  -1.55142  -0.66976   0.40691   1.36511   1.92583  -2.00000  -1.70884   0.13648   1.83442   1.55142  -0.40691  -1.92583  -1.36511   0.66976   1.98137   1.15336  -0.92013  
+   7   2.00000   1.36511  -0.13648  -1.55142  -1.98137  -1.15336   0.40691   1.70884   1.92583   0.92013  -0.66976  -1.83442   2.00000   1.36511  -1.55142  -1.15336   1.70884   0.92013  -1.83442  -0.66976   1.92583   0.40691  -1.98137  -0.13648  
+   8   2.00000   1.36511  -0.13648  -1.55142  -1.98137  -1.15336   0.40691   1.70884   1.92583   0.92013  -0.66976  -1.83442  -2.00000  -1.36511   1.55142   1.15336  -1.70884  -0.92013   1.83442   0.66976  -1.92583  -0.40691   1.98137   0.13648  
+   9   2.00000   0.92013  -1.15336  -1.98137  -0.66976   1.36511   1.92583   0.40691  -1.55142  -1.83442  -0.13648   1.70884   2.00000   0.92013  -1.98137   1.36511   0.40691  -1.83442   1.70884  -0.13648  -1.55142   1.92583  -0.66976  -1.15336  
+  10   2.00000   0.92013  -1.15336  -1.98137  -0.66976   1.36511   1.92583   0.40691  -1.55142  -1.83442  -0.13648   1.70884  -2.00000  -0.92013   1.98137  -1.36511  -0.40691   1.83442  -1.70884   0.13648   1.55142  -1.92583   0.66976   1.15336  
+  11   2.00000   0.40691  -1.83442  -1.15336   1.36511   1.70884  -0.66976  -1.98137  -0.13648   1.92583   0.92013  -1.55142   2.00000   0.40691  -1.15336   1.70884  -1.98137   1.92583  -1.55142   0.92013  -0.13648  -0.66976   1.36511  -1.83442  
+  12   2.00000   0.40691  -1.83442  -1.15336   1.36511   1.70884  -0.66976  -1.98137  -0.13648   1.92583   0.92013  -1.55142  -2.00000  -0.40691   1.15336  -1.70884   1.98137  -1.92583   1.55142  -0.92013   0.13648   0.66976  -1.36511   1.83442  
+  13   2.00000  -0.13648  -1.98137   0.40691   1.92583  -0.66976  -1.83442   0.92013   1.70884  -1.15336  -1.55142   1.36511   2.00000  -0.13648   0.40691  -0.66976   0.92013  -1.15336   1.36511  -1.55142   1.70884  -1.83442   1.92583  -1.98137  
+  14   2.00000  -0.13648  -1.98137   0.40691   1.92583  -0.66976  -1.83442   0.92013   1.70884  -1.15336  -1.55142   1.36511  -2.00000   0.13648  -0.40691   0.66976  -0.92013   1.15336  -1.36511   1.55142  -1.70884   1.83442  -1.92583   1.98137  
+  15   2.00000  -0.66976  -1.55142   1.70884   0.40691  -1.98137   0.92013   1.36511  -1.83442  -0.13648   1.92583  -1.15336   2.00000  -0.66976   1.70884  -1.98137   1.36511  -0.13648  -1.15336   1.92583  -1.83442   0.92013   0.40691  -1.55142  
+  16   2.00000  -0.66976  -1.55142   1.70884   0.40691  -1.98137   0.92013   1.36511  -1.83442  -0.13648   1.92583  -1.15336  -2.00000   0.66976  -1.70884   1.98137  -1.36511   0.13648   1.15336  -1.92583   1.83442  -0.92013  -0.40691   1.55142  
+  17   2.00000  -1.15336  -0.66976   1.92583  -1.55142  -0.13648   1.70884  -1.83442   0.40691   1.36511  -1.98137   0.92013   2.00000  -1.15336   1.92583  -0.13648  -1.83442   1.36511   0.92013  -1.98137   0.40691   1.70884  -1.55142  -0.66976  
+  18   2.00000  -1.15336  -0.66976   1.92583  -1.55142  -0.13648   1.70884  -1.83442   0.40691   1.36511  -1.98137   0.92013  -2.00000   1.15336  -1.92583   0.13648   1.83442  -1.36511  -0.92013   1.98137  -0.40691  -1.70884   1.55142   0.66976  
+  19   2.00000  -1.55142   0.40691   0.92013  -1.83442   1.92583  -1.15336  -0.13648   1.36511  -1.98137   1.70884  -0.66976   2.00000  -1.55142   0.92013   1.92583  -0.13648  -1.98137  -0.66976   1.70884   1.36511  -1.15336  -1.83442   0.40691  
+  20   2.00000  -1.55142   0.40691   0.92013  -1.83442   1.92583  -1.15336  -0.13648   1.36511  -1.98137   1.70884  -0.66976  -2.00000   1.55142  -0.92013  -1.92583   0.13648   1.98137   0.66976  -1.70884  -1.36511   1.15336   1.83442  -0.40691  
+  21   2.00000  -1.83442   1.36511  -0.66976  -0.13648   0.92013  -1.55142   1.92583  -1.98137   1.70884  -1.15336   0.40691   2.00000  -1.83442  -0.66976   0.92013   1.92583   1.70884   0.40691  -1.15336  -1.98137  -1.55142  -0.13648   1.36511  
+  22   2.00000  -1.83442   1.36511  -0.66976  -0.13648   0.92013  -1.55142   1.92583  -1.98137   1.70884  -1.15336   0.40691  -2.00000   1.83442   0.66976  -0.92013  -1.92583  -1.70884  -0.40691   1.15336   1.98137   1.55142   0.13648  -1.36511  
+  23   2.00000  -1.98137   1.92583  -1.83442   1.70884  -1.55142   1.36511  -1.15336   0.92013  -0.66976   0.40691  -0.13648   2.00000  -1.98137  -1.83442  -1.55142  -1.15336  -0.66976  -0.13648   0.40691   0.92013   1.36511   1.70884   1.92583  
+  24   2.00000  -1.98137   1.92583  -1.83442   1.70884  -1.55142   1.36511  -1.15336   0.92013  -0.66976   0.40691  -0.13648  -2.00000   1.98137   1.83442   1.55142   1.15336   0.66976   0.13648  -0.40691  -0.92013  -1.36511  -1.70884  -1.92583  
+

devel/symmetry/Symmetry/C23v

@@ -0,0 +1,34 @@
+Group	C23v 
+n	13
+
+     	Irred     	Operation
+   1 	 A1         	 E         
+   2 	 A2         	 C23       
+   3 	 E1         	 C23^2     
+   4 	 E2         	 C23^3     
+   5 	 E3         	 C23^4     
+   6 	 E4         	 C23^5     
+   7 	 E5         	 C23^6     
+   8 	 E6         	 C23^7     
+   9 	 E7         	 C23^8     
+  10 	 E8         	 C23^9     
+  11 	 E9         	 C23^10    
+  12 	 E10        	 C23^11    
+  13 	 E11        	 sv        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  
+   3   2.00000   1.92583   1.70884   1.36511   0.92013   0.40691  -0.13648  -0.66976  -1.15336  -1.55142  -1.83442  -1.98137   0.00000  
+   4   2.00000   1.70884   0.92013  -0.13648  -1.15336  -1.83442  -1.98137  -1.55142  -0.66976   0.40691   1.36511   1.92583   0.00000  
+   5   2.00000   1.36511  -0.13648  -1.55142  -1.98137  -1.15336   0.40691   1.70884   1.92583   0.92013  -0.66976  -1.83442   0.00000  
+   6   2.00000   0.92013  -1.15336  -1.98137  -0.66976   1.36511   1.92583   0.40691  -1.55142  -1.83442  -0.13648   1.70884   0.00000  
+   7   2.00000   0.40691  -1.83442  -1.15336   1.36511   1.70884  -0.66976  -1.98137  -0.13648   1.92583   0.92013  -1.55142   0.00000  
+   8   2.00000  -0.13648  -1.98137   0.40691   1.92583  -0.66976  -1.83442   0.92013   1.70884  -1.15336  -1.55142   1.36511   0.00000  
+   9   2.00000  -0.66976  -1.55142   1.70884   0.40691  -1.98137   0.92013   1.36511  -1.83442  -0.13648   1.92583  -1.15336   0.00000  
+  10   2.00000  -1.15336  -0.66976   1.92583  -1.55142  -0.13648   1.70884  -1.83442   0.40691   1.36511  -1.98137   0.92013   0.00000  
+  11   2.00000  -1.55142   0.40691   0.92013  -1.83442   1.92583  -1.15336  -0.13648   1.36511  -1.98137   1.70884  -0.66976   0.00000  
+  12   2.00000  -1.83442   1.36511  -0.66976  -0.13648   0.92013  -1.55142   1.92583  -1.98137   1.70884  -1.15336   0.40691   0.00000  
+  13   2.00000  -1.98137   1.92583  -1.83442   1.70884  -1.55142   1.36511  -1.15336   0.92013  -0.66976   0.40691  -0.13648   0.00000  
+

devel/symmetry/Symmetry/C24

@@ -0,0 +1,34 @@
+Group	C24 
+n	13
+
+     	Irred     	Operation
+   1 	 A          	 E         
+   2 	 B          	 C24       
+   3 	 E1         	 C12       
+   4 	 E2         	 C8        
+   5 	 E3         	 C6        
+   6 	 E4         	 C24^5     
+   7 	 E5         	 C4        
+   8 	 E6         	 C24^7     
+   9 	 E7         	 C3        
+  10 	 E8         	 C8^3      
+  11 	 E9         	 C12^5     
+  12 	 E10        	 C24^11    
+  13 	 E11        	 C2        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  
+   3   2.00000   1.93185   1.73205   1.41421   1.00000   0.51764   0.00000  -0.51764  -1.00000  -1.41421  -1.73205  -1.93185  -2.00000  
+   4   2.00000   1.73205   1.00000   0.00000  -1.00000  -1.73205  -2.00000  -1.73205  -1.00000   0.00000   1.00000   1.73205   2.00000  
+   5   2.00000   1.41421   0.00000  -1.41421  -2.00000  -1.41421   0.00000   1.41421   2.00000   1.41421   0.00000  -1.41421  -2.00000  
+   6   2.00000   1.00000  -1.00000  -2.00000  -1.00000   1.00000   2.00000   1.00000  -1.00000  -2.00000  -1.00000   1.00000   2.00000  
+   7   2.00000   0.51764  -1.73205  -1.41421   1.00000   1.93185   0.00000  -1.93185  -1.00000   1.41421   1.73205  -0.51764  -2.00000  
+   8   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000  
+   9   2.00000  -0.51764  -1.73205   1.41421   1.00000  -1.93185   0.00000   1.93185  -1.00000  -1.41421   1.73205   0.51764  -2.00000  
+  10   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  
+  11   2.00000  -1.41421   0.00000   1.41421  -2.00000   1.41421   0.00000  -1.41421   2.00000  -1.41421   0.00000   1.41421  -2.00000  
+  12   2.00000  -1.73205   1.00000   0.00000  -1.00000   1.73205  -2.00000   1.73205  -1.00000   0.00000   1.00000  -1.73205   2.00000  
+  13   2.00000  -1.93185   1.73205  -1.41421   1.00000  -0.51764   0.00000   0.51764  -1.00000   1.41421  -1.73205   1.93185  -2.00000  
+

devel/symmetry/Symmetry/C24h

@@ -0,0 +1,60 @@
+Group	C24h 
+n	26
+
+     	Irred     	Operation
+   1 	 Ag         	 E         
+   2 	 Bg         	 C24       
+   3 	 E1g        	 C12       
+   4 	 E2g        	 C8        
+   5 	 E3g        	 C6        
+   6 	 E4g        	 C24^5     
+   7 	 E5g        	 C4        
+   8 	 E6g        	 C24^7     
+   9 	 E7g        	 C3        
+  10 	 E8g        	 C8^3      
+  11 	 E9g        	 C12^5     
+  12 	 E10g       	 C24^11    
+  13 	 E11g       	 C2        
+  14 	 Au         	 i         
+  15 	 Bu         	 S24       
+  16 	 E1u        	 S12       
+  17 	 E2u        	 S8        
+  18 	 E3u        	 S6        
+  19 	 E4u        	 S24^5     
+  20 	 E5u        	 S4        
+  21 	 E6u        	 S24^7     
+  22 	 E7u        	 S3        
+  23 	 E8u        	 S8^3      
+  24 	 E9u        	 S12^5     
+  25 	 E10u       	 S24^11    
+  26 	 E11u       	 sh        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15        16        17        18        19        20        21        22        23        24        25        26     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  
+   3   2.00000   1.93185   1.73205   1.41421   1.00000   0.51764   0.00000  -0.51764  -1.00000  -1.41421  -1.73205  -1.93185  -2.00000   2.00000  -1.93185  -1.73205  -1.41421  -1.00000  -0.51764   0.00000   0.51764   1.00000   1.41421   1.73205   1.93185  -2.00000  
+   4   2.00000   1.73205   1.00000   0.00000  -1.00000  -1.73205  -2.00000  -1.73205  -1.00000   0.00000   1.00000   1.73205   2.00000   2.00000   1.73205   1.00000   0.00000  -1.00000  -1.73205  -2.00000  -1.73205  -1.00000   0.00000   1.00000   1.73205   2.00000  
+   5   2.00000   1.41421   0.00000  -1.41421  -2.00000  -1.41421   0.00000   1.41421   2.00000   1.41421   0.00000  -1.41421  -2.00000   2.00000  -1.41421   0.00000   1.41421   2.00000   1.41421   0.00000  -1.41421  -2.00000  -1.41421   0.00000   1.41421  -2.00000  
+   6   2.00000   1.00000  -1.00000  -2.00000  -1.00000   1.00000   2.00000   1.00000  -1.00000  -2.00000  -1.00000   1.00000   2.00000   2.00000   1.00000  -1.00000  -2.00000  -1.00000   1.00000   2.00000   1.00000  -1.00000  -2.00000  -1.00000   1.00000   2.00000  
+   7   2.00000   0.51764  -1.73205  -1.41421   1.00000   1.93185   0.00000  -1.93185  -1.00000   1.41421   1.73205  -0.51764  -2.00000   2.00000  -0.51764   1.73205   1.41421  -1.00000  -1.93185   0.00000   1.93185   1.00000  -1.41421  -1.73205   0.51764  -2.00000  
+   8   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000  
+   9   2.00000  -0.51764  -1.73205   1.41421   1.00000  -1.93185   0.00000   1.93185  -1.00000  -1.41421   1.73205   0.51764  -2.00000   2.00000   0.51764   1.73205  -1.41421  -1.00000   1.93185   0.00000  -1.93185   1.00000   1.41421  -1.73205  -0.51764  -2.00000  
+  10   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  
+  11   2.00000  -1.41421   0.00000   1.41421  -2.00000   1.41421   0.00000  -1.41421   2.00000  -1.41421   0.00000   1.41421  -2.00000   2.00000   1.41421   0.00000  -1.41421   2.00000  -1.41421   0.00000   1.41421  -2.00000   1.41421   0.00000  -1.41421  -2.00000  
+  12   2.00000  -1.73205   1.00000   0.00000  -1.00000   1.73205  -2.00000   1.73205  -1.00000   0.00000   1.00000  -1.73205   2.00000   2.00000  -1.73205   1.00000   0.00000  -1.00000   1.73205  -2.00000   1.73205  -1.00000   0.00000   1.00000  -1.73205   2.00000  
+  13   2.00000  -1.93185   1.73205  -1.41421   1.00000  -0.51764   0.00000   0.51764  -1.00000   1.41421  -1.73205   1.93185  -2.00000   2.00000   1.93185  -1.73205   1.41421  -1.00000   0.51764   0.00000  -0.51764   1.00000  -1.41421   1.73205  -1.93185  -2.00000  
+  14   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  
+  15   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  
+  16   2.00000   1.93185   1.73205   1.41421   1.00000   0.51764   0.00000  -0.51764  -1.00000  -1.41421  -1.73205  -1.93185  -2.00000  -2.00000   1.93185   1.73205   1.41421   1.00000   0.51764   0.00000  -0.51764  -1.00000  -1.41421  -1.73205  -1.93185   2.00000  
+  17   2.00000   1.73205   1.00000   0.00000  -1.00000  -1.73205  -2.00000  -1.73205  -1.00000   0.00000   1.00000   1.73205   2.00000  -2.00000  -1.73205  -1.00000   0.00000   1.00000   1.73205   2.00000   1.73205   1.00000   0.00000  -1.00000  -1.73205  -2.00000  
+  18   2.00000   1.41421   0.00000  -1.41421  -2.00000  -1.41421   0.00000   1.41421   2.00000   1.41421   0.00000  -1.41421  -2.00000  -2.00000   1.41421   0.00000  -1.41421  -2.00000  -1.41421   0.00000   1.41421   2.00000   1.41421   0.00000  -1.41421   2.00000  
+  19   2.00000   1.00000  -1.00000  -2.00000  -1.00000   1.00000   2.00000   1.00000  -1.00000  -2.00000  -1.00000   1.00000   2.00000  -2.00000  -1.00000   1.00000   2.00000   1.00000  -1.00000  -2.00000  -1.00000   1.00000   2.00000   1.00000  -1.00000  -2.00000  
+  20   2.00000   0.51764  -1.73205  -1.41421   1.00000   1.93185   0.00000  -1.93185  -1.00000   1.41421   1.73205  -0.51764  -2.00000  -2.00000   0.51764  -1.73205  -1.41421   1.00000   1.93185   0.00000  -1.93185  -1.00000   1.41421   1.73205  -0.51764   2.00000  
+  21   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000  
+  22   2.00000  -0.51764  -1.73205   1.41421   1.00000  -1.93185   0.00000   1.93185  -1.00000  -1.41421   1.73205   0.51764  -2.00000  -2.00000  -0.51764  -1.73205   1.41421   1.00000  -1.93185   0.00000   1.93185  -1.00000  -1.41421   1.73205   0.51764   2.00000  
+  23   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -2.00000   1.00000   1.00000  -2.00000   1.00000   1.00000  -2.00000   1.00000   1.00000  -2.00000   1.00000   1.00000  -2.00000  
+  24   2.00000  -1.41421   0.00000   1.41421  -2.00000   1.41421   0.00000  -1.41421   2.00000  -1.41421   0.00000   1.41421  -2.00000  -2.00000  -1.41421   0.00000   1.41421  -2.00000   1.41421   0.00000  -1.41421   2.00000  -1.41421   0.00000   1.41421   2.00000  
+  25   2.00000  -1.73205   1.00000   0.00000  -1.00000   1.73205  -2.00000   1.73205  -1.00000   0.00000   1.00000  -1.73205   2.00000  -2.00000   1.73205  -1.00000   0.00000   1.00000  -1.73205   2.00000  -1.73205   1.00000   0.00000  -1.00000   1.73205  -2.00000  
+  26   2.00000  -1.93185   1.73205  -1.41421   1.00000  -0.51764   0.00000   0.51764  -1.00000   1.41421  -1.73205   1.93185  -2.00000  -2.00000  -1.93185   1.73205  -1.41421   1.00000  -0.51764   0.00000   0.51764  -1.00000   1.41421  -1.73205   1.93185   2.00000  
+

devel/symmetry/Symmetry/C24v

@@ -0,0 +1,38 @@
+Group	C24v 
+n	15
+
+     	Irred     	Operation
+   1 	 A1         	 E         
+   2 	 A2         	 C24       
+   3 	 B1         	 C12       
+   4 	 B2         	 C8        
+   5 	 E1         	 C6        
+   6 	 E2         	 C24^5     
+   7 	 E3         	 C4        
+   8 	 E4         	 C24^7     
+   9 	 E5         	 C3        
+  10 	 E6         	 C8^3      
+  11 	 E7         	 C12^5     
+  12 	 E8         	 C24^11    
+  13 	 E9         	 C2        
+  14 	 E10        	 sv        
+  15 	 E11        	 sd        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  
+   3   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000   1.00000  -1.00000  
+   4   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  
+   5   2.00000   1.93185   1.73205   1.41421   1.00000   0.51764   0.00000  -0.51764  -1.00000  -1.41421  -1.73205  -1.93185  -2.00000   0.00000   0.00000  
+   6   2.00000   1.73205   1.00000   0.00000  -1.00000  -1.73205  -2.00000  -1.73205  -1.00000   0.00000   1.00000   1.73205   2.00000   0.00000   0.00000  
+   7   2.00000   1.41421   0.00000  -1.41421  -2.00000  -1.41421   0.00000   1.41421   2.00000   1.41421   0.00000  -1.41421  -2.00000   0.00000   0.00000  
+   8   2.00000   1.00000  -1.00000  -2.00000  -1.00000   1.00000   2.00000   1.00000  -1.00000  -2.00000  -1.00000   1.00000   2.00000   0.00000   0.00000  
+   9   2.00000   0.51764  -1.73205  -1.41421   1.00000   1.93185   0.00000  -1.93185  -1.00000   1.41421   1.73205  -0.51764  -2.00000   0.00000   0.00000  
+  10   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000   0.00000  
+  11   2.00000  -0.51764  -1.73205   1.41421   1.00000  -1.93185   0.00000   1.93185  -1.00000  -1.41421   1.73205   0.51764  -2.00000   0.00000   0.00000  
+  12   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000   0.00000   0.00000  
+  13   2.00000  -1.41421   0.00000   1.41421  -2.00000   1.41421   0.00000  -1.41421   2.00000  -1.41421   0.00000   1.41421  -2.00000   0.00000   0.00000  
+  14   2.00000  -1.73205   1.00000   0.00000  -1.00000   1.73205  -2.00000   1.73205  -1.00000   0.00000   1.00000  -1.73205   2.00000   0.00000   0.00000  
+  15   2.00000  -1.93185   1.73205  -1.41421   1.00000  -0.51764   0.00000   0.51764  -1.00000   1.41421  -1.73205   1.93185  -2.00000   0.00000   0.00000  
+

devel/symmetry/Symmetry/C25

@@ -0,0 +1,34 @@
+Group	C25 
+n	13
+
+     	Irred     	Operation
+   1 	 A          	 E         
+   2 	 E1         	 C25       
+   3 	 E2         	 C25^2     
+   4 	 E3         	 C25^3     
+   5 	 E4         	 C25^4     
+   6 	 E5         	 C5        
+   7 	 E6         	 C25^6     
+   8 	 E7         	 C25^7     
+   9 	 E8         	 C25^8     
+  10 	 E9         	 C25^9     
+  11 	 E10        	 C5^2      
+  12 	 E11        	 C25^11    
+  13 	 E12        	 C25^12    
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   2.00000   1.93717   1.75261   1.45794   1.07165   0.61803   0.12558  -0.37476  -0.85156  -1.27485  -1.61803  -1.85955  -1.98423  
+   3   2.00000   1.75261   1.07165   0.12558  -0.85156  -1.61803  -1.98423  -1.85955  -1.27485  -0.37476   0.61803   1.45794   1.93717  
+   4   2.00000   1.45794   0.12558  -1.27485  -1.98423  -1.61803  -0.37476   1.07165   1.93717   1.75261   0.61803  -0.85156  -1.85955  
+   5   2.00000   1.07165  -0.85156  -1.98423  -1.27485   0.61803   1.93717   1.45794  -0.37476  -1.85955  -1.61803   0.12558   1.75261  
+   6   2.00000   0.61803  -1.61803  -1.61803   0.61803   2.00000   0.61803  -1.61803  -1.61803   0.61803   2.00000   0.61803  -1.61803  
+   7   2.00000   0.12558  -1.98423  -0.37476   1.93717   0.61803  -1.85955  -0.85156   1.75261   1.07165  -1.61803  -1.27485   1.45794  
+   8   2.00000  -0.37476  -1.85955   1.07165   1.45794  -1.61803  -0.85156   1.93717   0.12558  -1.98423   0.61803   1.75261  -1.27485  
+   9   2.00000  -0.85156  -1.27485   1.93717  -0.37476  -1.61803   1.75261   0.12558  -1.85955   1.45794   0.61803  -1.98423   1.07165  
+  10   2.00000  -1.27485  -0.37476   1.75261  -1.85955   0.61803   1.07165  -1.98423   1.45794   0.12558  -1.61803   1.93717  -0.85156  
+  11   2.00000  -1.61803   0.61803   0.61803  -1.61803   2.00000  -1.61803   0.61803   0.61803  -1.61803   2.00000  -1.61803   0.61803  
+  12   2.00000  -1.85955   1.45794  -0.85156   0.12558   0.61803  -1.27485   1.75261  -1.98423   1.93717  -1.61803   1.07165  -0.37476  
+  13   2.00000  -1.98423   1.93717  -1.85955   1.75261  -1.61803   1.45794  -1.27485   1.07165  -0.85156   0.61803  -0.37476   0.12558  
+

devel/symmetry/Symmetry/C25h

@@ -0,0 +1,60 @@
+Group	C25h 
+n	26
+
+     	Irred     	Operation
+   1 	 A'         	 E         
+   2 	 A"         	 C25       
+   3 	 E1'        	 C25^2     
+   4 	 E1"        	 C25^3     
+   5 	 E2'        	 C25^4     
+   6 	 E2"        	 C5        
+   7 	 E3'        	 C25^6     
+   8 	 E3"        	 C25^7     
+   9 	 E4'        	 C25^8     
+  10 	 E4"        	 C25^9     
+  11 	 E5'        	 C5^2      
+  12 	 E5"        	 C25^11    
+  13 	 E6'        	 C25^12    
+  14 	 E6"        	 sh        
+  15 	 E7'        	 S25       
+  16 	 E7"        	 S25^3     
+  17 	 E8'        	 S5        
+  18 	 E8"        	 S25^7     
+  19 	 E9'        	 S25^9     
+  20 	 E9"        	 S25^11    
+  21 	 E10'       	 S25^13    
+  22 	 E10"       	 S5^3      
+  23 	 E11'       	 S25^17    
+  24 	 E11"       	 S25^19    
+  25 	 E12'       	 S25^21    
+  26 	 E12"       	 S25^23    
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15        16        17        18        19        20        21        22        23        24        25        26     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  
+   3   2.00000   1.93717   1.75261   1.45794   1.07165   0.61803   0.12558  -0.37476  -0.85156  -1.27485  -1.61803  -1.85955  -1.98423   2.00000   1.93717   1.45794   0.61803  -0.37476  -1.27485  -1.85955  -1.98423  -1.61803  -0.85156   0.12558   1.07165   1.75261  
+   4   2.00000   1.93717   1.75261   1.45794   1.07165   0.61803   0.12558  -0.37476  -0.85156  -1.27485  -1.61803  -1.85955  -1.98423  -2.00000  -1.93717  -1.45794  -0.61803   0.37476   1.27485   1.85955   1.98423   1.61803   0.85156  -0.12558  -1.07165  -1.75261  
+   5   2.00000   1.75261   1.07165   0.12558  -0.85156  -1.61803  -1.98423  -1.85955  -1.27485  -0.37476   0.61803   1.45794   1.93717   2.00000   1.75261   0.12558  -1.61803  -1.85955  -0.37476   1.45794   1.93717   0.61803  -1.27485  -1.98423  -0.85156   1.07165  
+   6   2.00000   1.75261   1.07165   0.12558  -0.85156  -1.61803  -1.98423  -1.85955  -1.27485  -0.37476   0.61803   1.45794   1.93717  -2.00000  -1.75261  -0.12558   1.61803   1.85955   0.37476  -1.45794  -1.93717  -0.61803   1.27485   1.98423   0.85156  -1.07165  
+   7   2.00000   1.45794   0.12558  -1.27485  -1.98423  -1.61803  -0.37476   1.07165   1.93717   1.75261   0.61803  -0.85156  -1.85955   2.00000   1.45794  -1.27485  -1.61803   1.07165   1.75261  -0.85156  -1.85955   0.61803   1.93717  -0.37476  -1.98423   0.12558  
+   8   2.00000   1.45794   0.12558  -1.27485  -1.98423  -1.61803  -0.37476   1.07165   1.93717   1.75261   0.61803  -0.85156  -1.85955  -2.00000  -1.45794   1.27485   1.61803  -1.07165  -1.75261   0.85156   1.85955  -0.61803  -1.93717   0.37476   1.98423  -0.12558  
+   9   2.00000   1.07165  -0.85156  -1.98423  -1.27485   0.61803   1.93717   1.45794  -0.37476  -1.85955  -1.61803   0.12558   1.75261   2.00000   1.07165  -1.98423   0.61803   1.45794  -1.85955   0.12558   1.75261  -1.61803  -0.37476   1.93717  -1.27485  -0.85156  
+  10   2.00000   1.07165  -0.85156  -1.98423  -1.27485   0.61803   1.93717   1.45794  -0.37476  -1.85955  -1.61803   0.12558   1.75261  -2.00000  -1.07165   1.98423  -0.61803  -1.45794   1.85955  -0.12558  -1.75261   1.61803   0.37476  -1.93717   1.27485   0.85156  
+  11   2.00000   0.61803  -1.61803  -1.61803   0.61803   2.00000   0.61803  -1.61803  -1.61803   0.61803   2.00000   0.61803  -1.61803   2.00000   0.61803  -1.61803   2.00000  -1.61803   0.61803   0.61803  -1.61803   2.00000  -1.61803   0.61803   0.61803  -1.61803  
+  12   2.00000   0.61803  -1.61803  -1.61803   0.61803   2.00000   0.61803  -1.61803  -1.61803   0.61803   2.00000   0.61803  -1.61803  -2.00000  -0.61803   1.61803  -2.00000   1.61803  -0.61803  -0.61803   1.61803  -2.00000   1.61803  -0.61803  -0.61803   1.61803  
+  13   2.00000   0.12558  -1.98423  -0.37476   1.93717   0.61803  -1.85955  -0.85156   1.75261   1.07165  -1.61803  -1.27485   1.45794   2.00000   0.12558  -0.37476   0.61803  -0.85156   1.07165  -1.27485   1.45794  -1.61803   1.75261  -1.85955   1.93717  -1.98423  
+  14   2.00000   0.12558  -1.98423  -0.37476   1.93717   0.61803  -1.85955  -0.85156   1.75261   1.07165  -1.61803  -1.27485   1.45794  -2.00000  -0.12558   0.37476  -0.61803   0.85156  -1.07165   1.27485  -1.45794   1.61803  -1.75261   1.85955  -1.93717   1.98423  
+  15   2.00000  -0.37476  -1.85955   1.07165   1.45794  -1.61803  -0.85156   1.93717   0.12558  -1.98423   0.61803   1.75261  -1.27485   2.00000  -0.37476   1.07165  -1.61803   1.93717  -1.98423   1.75261  -1.27485   0.61803   0.12558  -0.85156   1.45794  -1.85955  
+  16   2.00000  -0.37476  -1.85955   1.07165   1.45794  -1.61803  -0.85156   1.93717   0.12558  -1.98423   0.61803   1.75261  -1.27485  -2.00000   0.37476  -1.07165   1.61803  -1.93717   1.98423  -1.75261   1.27485  -0.61803  -0.12558   0.85156  -1.45794   1.85955  
+  17   2.00000  -0.85156  -1.27485   1.93717  -0.37476  -1.61803   1.75261   0.12558  -1.85955   1.45794   0.61803  -1.98423   1.07165   2.00000  -0.85156   1.93717  -1.61803   0.12558   1.45794  -1.98423   1.07165   0.61803  -1.85955   1.75261  -0.37476  -1.27485  
+  18   2.00000  -0.85156  -1.27485   1.93717  -0.37476  -1.61803   1.75261   0.12558  -1.85955   1.45794   0.61803  -1.98423   1.07165  -2.00000   0.85156  -1.93717   1.61803  -0.12558  -1.45794   1.98423  -1.07165  -0.61803   1.85955  -1.75261   0.37476   1.27485  
+  19   2.00000  -1.27485  -0.37476   1.75261  -1.85955   0.61803   1.07165  -1.98423   1.45794   0.12558  -1.61803   1.93717  -0.85156   2.00000  -1.27485   1.75261   0.61803  -1.98423   0.12558   1.93717  -0.85156  -1.61803   1.45794   1.07165  -1.85955  -0.37476  
+  20   2.00000  -1.27485  -0.37476   1.75261  -1.85955   0.61803   1.07165  -1.98423   1.45794   0.12558  -1.61803   1.93717  -0.85156  -2.00000   1.27485  -1.75261  -0.61803   1.98423  -0.12558  -1.93717   0.85156   1.61803  -1.45794  -1.07165   1.85955   0.37476  
+  21   2.00000  -1.61803   0.61803   0.61803  -1.61803   2.00000  -1.61803   0.61803   0.61803  -1.61803   2.00000  -1.61803   0.61803   2.00000  -1.61803   0.61803   2.00000   0.61803  -1.61803  -1.61803   0.61803   2.00000   0.61803  -1.61803  -1.61803   0.61803  
+  22   2.00000  -1.61803   0.61803   0.61803  -1.61803   2.00000  -1.61803   0.61803   0.61803  -1.61803   2.00000  -1.61803   0.61803  -2.00000   1.61803  -0.61803  -2.00000  -0.61803   1.61803   1.61803  -0.61803  -2.00000  -0.61803   1.61803   1.61803  -0.61803  
+  23   2.00000  -1.85955   1.45794  -0.85156   0.12558   0.61803  -1.27485   1.75261  -1.98423   1.93717  -1.61803   1.07165  -0.37476   2.00000  -1.85955  -0.85156   0.61803   1.75261   1.93717   1.07165  -0.37476  -1.61803  -1.98423  -1.27485   0.12558   1.45794  
+  24   2.00000  -1.85955   1.45794  -0.85156   0.12558   0.61803  -1.27485   1.75261  -1.98423   1.93717  -1.61803   1.07165  -0.37476  -2.00000   1.85955   0.85156  -0.61803  -1.75261  -1.93717  -1.07165   0.37476   1.61803   1.98423   1.27485  -0.12558  -1.45794  
+  25   2.00000  -1.98423   1.93717  -1.85955   1.75261  -1.61803   1.45794  -1.27485   1.07165  -0.85156   0.61803  -0.37476   0.12558   2.00000  -1.98423  -1.85955  -1.61803  -1.27485  -0.85156  -0.37476   0.12558   0.61803   1.07165   1.45794   1.75261   1.93717  
+  26   2.00000  -1.98423   1.93717  -1.85955   1.75261  -1.61803   1.45794  -1.27485   1.07165  -0.85156   0.61803  -0.37476   0.12558  -2.00000   1.98423   1.85955   1.61803   1.27485   0.85156   0.37476  -0.12558  -0.61803  -1.07165  -1.45794  -1.75261  -1.93717  
+

devel/symmetry/Symmetry/C25v

@@ -0,0 +1,36 @@
+Group	C25v 
+n	14
+
+     	Irred     	Operation
+   1 	 A1         	 E         
+   2 	 A2         	 C25       
+   3 	 E1         	 C25^2     
+   4 	 E2         	 C25^3     
+   5 	 E3         	 C25^4     
+   6 	 E4         	 C5        
+   7 	 E5         	 C25^6     
+   8 	 E6         	 C25^7     
+   9 	 E7         	 C25^8     
+  10 	 E8         	 C25^9     
+  11 	 E9         	 C5^2      
+  12 	 E10        	 C25^11    
+  13 	 E11        	 C25^12    
+  14 	 E12        	 sv        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  
+   3   2.00000   1.93717   1.75261   1.45794   1.07165   0.61803   0.12558  -0.37476  -0.85156  -1.27485  -1.61803  -1.85955  -1.98423   0.00000  
+   4   2.00000   1.75261   1.07165   0.12558  -0.85156  -1.61803  -1.98423  -1.85955  -1.27485  -0.37476   0.61803   1.45794   1.93717   0.00000  
+   5   2.00000   1.45794   0.12558  -1.27485  -1.98423  -1.61803  -0.37476   1.07165   1.93717   1.75261   0.61803  -0.85156  -1.85955   0.00000  
+   6   2.00000   1.07165  -0.85156  -1.98423  -1.27485   0.61803   1.93717   1.45794  -0.37476  -1.85955  -1.61803   0.12558   1.75261   0.00000  
+   7   2.00000   0.61803  -1.61803  -1.61803   0.61803   2.00000   0.61803  -1.61803  -1.61803   0.61803   2.00000   0.61803  -1.61803   0.00000  
+   8   2.00000   0.12558  -1.98423  -0.37476   1.93717   0.61803  -1.85955  -0.85156   1.75261   1.07165  -1.61803  -1.27485   1.45794   0.00000  
+   9   2.00000  -0.37476  -1.85955   1.07165   1.45794  -1.61803  -0.85156   1.93717   0.12558  -1.98423   0.61803   1.75261  -1.27485   0.00000  
+  10   2.00000  -0.85156  -1.27485   1.93717  -0.37476  -1.61803   1.75261   0.12558  -1.85955   1.45794   0.61803  -1.98423   1.07165   0.00000  
+  11   2.00000  -1.27485  -0.37476   1.75261  -1.85955   0.61803   1.07165  -1.98423   1.45794   0.12558  -1.61803   1.93717  -0.85156   0.00000  
+  12   2.00000  -1.61803   0.61803   0.61803  -1.61803   2.00000  -1.61803   0.61803   0.61803  -1.61803   2.00000  -1.61803   0.61803   0.00000  
+  13   2.00000  -1.85955   1.45794  -0.85156   0.12558   0.61803  -1.27485   1.75261  -1.98423   1.93717  -1.61803   1.07165  -0.37476   0.00000  
+  14   2.00000  -1.98423   1.93717  -1.85955   1.75261  -1.61803   1.45794  -1.27485   1.07165  -0.85156   0.61803  -0.37476   0.12558   0.00000  
+

devel/symmetry/Symmetry/C26

@@ -0,0 +1,36 @@
+Group	C26 
+n	14
+
+     	Irred     	Operation
+   1 	 A          	 E         
+   2 	 B          	 C26       
+   3 	 E1         	 C13       
+   4 	 E2         	 C26^3     
+   5 	 E3         	 C13^2     
+   6 	 E4         	 C26^5     
+   7 	 E5         	 C13^3     
+   8 	 E6         	 C26^7     
+   9 	 E7         	 C13^4     
+  10 	 E8         	 C26^9     
+  11 	 E9         	 C13^5     
+  12 	 E10        	 C26^11    
+  13 	 E11        	 C13^6     
+  14 	 E12        	 C2        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  
+   3   2.00000   1.94188   1.77091   1.49702   1.13613   0.70921   0.24107  -0.24107  -0.70921  -1.13613  -1.49702  -1.77091  -1.94188  -2.00000  
+   4   2.00000   1.77091   1.13613   0.24107  -0.70921  -1.49702  -1.94188  -1.94188  -1.49702  -0.70921   0.24107   1.13613   1.77091   2.00000  
+   5   2.00000   1.49702   0.24107  -1.13613  -1.94188  -1.77091  -0.70921   0.70921   1.77091   1.94188   1.13613  -0.24107  -1.49702  -2.00000  
+   6   2.00000   1.13613  -0.70921  -1.94188  -1.49702   0.24107   1.77091   1.77091   0.24107  -1.49702  -1.94188  -0.70921   1.13613   2.00000  
+   7   2.00000   0.70921  -1.49702  -1.77091   0.24107   1.94188   1.13613  -1.13613  -1.94188  -0.24107   1.77091   1.49702  -0.70921  -2.00000  
+   8   2.00000   0.24107  -1.94188  -0.70921   1.77091   1.13613  -1.49702  -1.49702   1.13613   1.77091  -0.70921  -1.94188   0.24107   2.00000  
+   9   2.00000  -0.24107  -1.94188   0.70921   1.77091  -1.13613  -1.49702   1.49702   1.13613  -1.77091  -0.70921   1.94188   0.24107  -2.00000  
+  10   2.00000  -0.70921  -1.49702   1.77091   0.24107  -1.94188   1.13613   1.13613  -1.94188   0.24107   1.77091  -1.49702  -0.70921   2.00000  
+  11   2.00000  -1.13613  -0.70921   1.94188  -1.49702  -0.24107   1.77091  -1.77091   0.24107   1.49702  -1.94188   0.70921   1.13613  -2.00000  
+  12   2.00000  -1.49702   0.24107   1.13613  -1.94188   1.77091  -0.70921  -0.70921   1.77091  -1.94188   1.13613   0.24107  -1.49702   2.00000  
+  13   2.00000  -1.77091   1.13613  -0.24107  -0.70921   1.49702  -1.94188   1.94188  -1.49702   0.70921   0.24107  -1.13613   1.77091  -2.00000  
+  14   2.00000  -1.94188   1.77091  -1.49702   1.13613  -0.70921   0.24107   0.24107  -0.70921   1.13613  -1.49702   1.77091  -1.94188   2.00000  
+

devel/symmetry/Symmetry/C26h

@@ -0,0 +1,64 @@
+Group	C26h 
+n	28
+
+     	Irred     	Operation
+   1 	 Ag         	 E         
+   2 	 Bg         	 C26       
+   3 	 E1g        	 C13       
+   4 	 E2g        	 C26^3     
+   5 	 E3g        	 C13^2     
+   6 	 E4g        	 C26^5     
+   7 	 E5g        	 C13^3     
+   8 	 E6g        	 C26^7     
+   9 	 E7g        	 C13^4     
+  10 	 E8g        	 C26^9     
+  11 	 E9g        	 C13^5     
+  12 	 E10g       	 C26^11    
+  13 	 E11g       	 C13^6     
+  14 	 E12g       	 C2        
+  15 	 Au         	 i         
+  16 	 Bu         	 S26       
+  17 	 E1u        	 S13       
+  18 	 E2u        	 S26^3     
+  19 	 E3u        	 S13^2     
+  20 	 E4u        	 S26^5     
+  21 	 E5u        	 S13^3     
+  22 	 E6u        	 S26^7     
+  23 	 E7u        	 S13^4     
+  24 	 E8u        	 S26^9     
+  25 	 E9u        	 S13^5     
+  26 	 E10u       	 S26^11    
+  27 	 E11u       	 S13^6     
+  28 	 E12u       	 sh        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15        16        17        18        19        20        21        22        23        24        25        26        27        28     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  -1.00000  
+   3   2.00000   1.94188   1.77091   1.49702   1.13613   0.70921   0.24107  -0.24107  -0.70921  -1.13613  -1.49702  -1.77091  -1.94188  -2.00000   2.00000  -1.94188  -1.77091  -1.49702  -1.13613  -0.70921  -0.24107   0.24107   0.70921   1.13613   1.49702   1.77091   1.94188  -2.00000  
+   4   2.00000   1.77091   1.13613   0.24107  -0.70921  -1.49702  -1.94188  -1.94188  -1.49702  -0.70921   0.24107   1.13613   1.77091   2.00000   2.00000   1.77091   1.13613   0.24107  -0.70921  -1.49702  -1.94188  -1.94188  -1.49702  -0.70921   0.24107   1.13613   1.77091   2.00000  
+   5   2.00000   1.49702   0.24107  -1.13613  -1.94188  -1.77091  -0.70921   0.70921   1.77091   1.94188   1.13613  -0.24107  -1.49702  -2.00000   2.00000  -1.49702  -0.24107   1.13613   1.94188   1.77091   0.70921  -0.70921  -1.77091  -1.94188  -1.13613   0.24107   1.49702  -2.00000  
+   6   2.00000   1.13613  -0.70921  -1.94188  -1.49702   0.24107   1.77091   1.77091   0.24107  -1.49702  -1.94188  -0.70921   1.13613   2.00000   2.00000   1.13613  -0.70921  -1.94188  -1.49702   0.24107   1.77091   1.77091   0.24107  -1.49702  -1.94188  -0.70921   1.13613   2.00000  
+   7   2.00000   0.70921  -1.49702  -1.77091   0.24107   1.94188   1.13613  -1.13613  -1.94188  -0.24107   1.77091   1.49702  -0.70921  -2.00000   2.00000  -0.70921   1.49702   1.77091  -0.24107  -1.94188  -1.13613   1.13613   1.94188   0.24107  -1.77091  -1.49702   0.70921  -2.00000  
+   8   2.00000   0.24107  -1.94188  -0.70921   1.77091   1.13613  -1.49702  -1.49702   1.13613   1.77091  -0.70921  -1.94188   0.24107   2.00000   2.00000   0.24107  -1.94188  -0.70921   1.77091   1.13613  -1.49702  -1.49702   1.13613   1.77091  -0.70921  -1.94188   0.24107   2.00000  
+   9   2.00000  -0.24107  -1.94188   0.70921   1.77091  -1.13613  -1.49702   1.49702   1.13613  -1.77091  -0.70921   1.94188   0.24107  -2.00000   2.00000   0.24107   1.94188  -0.70921  -1.77091   1.13613   1.49702  -1.49702  -1.13613   1.77091   0.70921  -1.94188  -0.24107  -2.00000  
+  10   2.00000  -0.70921  -1.49702   1.77091   0.24107  -1.94188   1.13613   1.13613  -1.94188   0.24107   1.77091  -1.49702  -0.70921   2.00000   2.00000  -0.70921  -1.49702   1.77091   0.24107  -1.94188   1.13613   1.13613  -1.94188   0.24107   1.77091  -1.49702  -0.70921   2.00000  
+  11   2.00000  -1.13613  -0.70921   1.94188  -1.49702  -0.24107   1.77091  -1.77091   0.24107   1.49702  -1.94188   0.70921   1.13613  -2.00000   2.00000   1.13613   0.70921  -1.94188   1.49702   0.24107  -1.77091   1.77091  -0.24107  -1.49702   1.94188  -0.70921  -1.13613  -2.00000  
+  12   2.00000  -1.49702   0.24107   1.13613  -1.94188   1.77091  -0.70921  -0.70921   1.77091  -1.94188   1.13613   0.24107  -1.49702   2.00000   2.00000  -1.49702   0.24107   1.13613  -1.94188   1.77091  -0.70921  -0.70921   1.77091  -1.94188   1.13613   0.24107  -1.49702   2.00000  
+  13   2.00000  -1.77091   1.13613  -0.24107  -0.70921   1.49702  -1.94188   1.94188  -1.49702   0.70921   0.24107  -1.13613   1.77091  -2.00000   2.00000   1.77091  -1.13613   0.24107   0.70921  -1.49702   1.94188  -1.94188   1.49702  -0.70921  -0.24107   1.13613  -1.77091  -2.00000  
+  14   2.00000  -1.94188   1.77091  -1.49702   1.13613  -0.70921   0.24107   0.24107  -0.70921   1.13613  -1.49702   1.77091  -1.94188   2.00000   2.00000  -1.94188   1.77091  -1.49702   1.13613  -0.70921   0.24107   0.24107  -0.70921   1.13613  -1.49702   1.77091  -1.94188   2.00000  
+  15   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  
+  16   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  -1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000   1.00000  
+  17   2.00000   1.94188   1.77091   1.49702   1.13613   0.70921   0.24107  -0.24107  -0.70921  -1.13613  -1.49702  -1.77091  -1.94188  -2.00000  -2.00000   1.94188   1.77091   1.49702   1.13613   0.70921   0.24107  -0.24107  -0.70921  -1.13613  -1.49702  -1.77091  -1.94188   2.00000  
+  18   2.00000   1.77091   1.13613   0.24107  -0.70921  -1.49702  -1.94188  -1.94188  -1.49702  -0.70921   0.24107   1.13613   1.77091   2.00000  -2.00000  -1.77091  -1.13613  -0.24107   0.70921   1.49702   1.94188   1.94188   1.49702   0.70921  -0.24107  -1.13613  -1.77091  -2.00000  
+  19   2.00000   1.49702   0.24107  -1.13613  -1.94188  -1.77091  -0.70921   0.70921   1.77091   1.94188   1.13613  -0.24107  -1.49702  -2.00000  -2.00000   1.49702   0.24107  -1.13613  -1.94188  -1.77091  -0.70921   0.70921   1.77091   1.94188   1.13613  -0.24107  -1.49702   2.00000  
+  20   2.00000   1.13613  -0.70921  -1.94188  -1.49702   0.24107   1.77091   1.77091   0.24107  -1.49702  -1.94188  -0.70921   1.13613   2.00000  -2.00000  -1.13613   0.70921   1.94188   1.49702  -0.24107  -1.77091  -1.77091  -0.24107   1.49702   1.94188   0.70921  -1.13613  -2.00000  
+  21   2.00000   0.70921  -1.49702  -1.77091   0.24107   1.94188   1.13613  -1.13613  -1.94188  -0.24107   1.77091   1.49702  -0.70921  -2.00000  -2.00000   0.70921  -1.49702  -1.77091   0.24107   1.94188   1.13613  -1.13613  -1.94188  -0.24107   1.77091   1.49702  -0.70921   2.00000  
+  22   2.00000   0.24107  -1.94188  -0.70921   1.77091   1.13613  -1.49702  -1.49702   1.13613   1.77091  -0.70921  -1.94188   0.24107   2.00000  -2.00000  -0.24107   1.94188   0.70921  -1.77091  -1.13613   1.49702   1.49702  -1.13613  -1.77091   0.70921   1.94188  -0.24107  -2.00000  
+  23   2.00000  -0.24107  -1.94188   0.70921   1.77091  -1.13613  -1.49702   1.49702   1.13613  -1.77091  -0.70921   1.94188   0.24107  -2.00000  -2.00000  -0.24107  -1.94188   0.70921   1.77091  -1.13613  -1.49702   1.49702   1.13613  -1.77091  -0.70921   1.94188   0.24107   2.00000  
+  24   2.00000  -0.70921  -1.49702   1.77091   0.24107  -1.94188   1.13613   1.13613  -1.94188   0.24107   1.77091  -1.49702  -0.70921   2.00000  -2.00000   0.70921   1.49702  -1.77091  -0.24107   1.94188  -1.13613  -1.13613   1.94188  -0.24107  -1.77091   1.49702   0.70921  -2.00000  
+  25   2.00000  -1.13613  -0.70921   1.94188  -1.49702  -0.24107   1.77091  -1.77091   0.24107   1.49702  -1.94188   0.70921   1.13613  -2.00000  -2.00000  -1.13613  -0.70921   1.94188  -1.49702  -0.24107   1.77091  -1.77091   0.24107   1.49702  -1.94188   0.70921   1.13613   2.00000  
+  26   2.00000  -1.49702   0.24107   1.13613  -1.94188   1.77091  -0.70921  -0.70921   1.77091  -1.94188   1.13613   0.24107  -1.49702   2.00000  -2.00000   1.49702  -0.24107  -1.13613   1.94188  -1.77091   0.70921   0.70921  -1.77091   1.94188  -1.13613  -0.24107   1.49702  -2.00000  
+  27   2.00000  -1.77091   1.13613  -0.24107  -0.70921   1.49702  -1.94188   1.94188  -1.49702   0.70921   0.24107  -1.13613   1.77091  -2.00000  -2.00000  -1.77091   1.13613  -0.24107  -0.70921   1.49702  -1.94188   1.94188  -1.49702   0.70921   0.24107  -1.13613   1.77091   2.00000  
+  28   2.00000  -1.94188   1.77091  -1.49702   1.13613  -0.70921   0.24107   0.24107  -0.70921   1.13613  -1.49702   1.77091  -1.94188   2.00000  -2.00000   1.94188  -1.77091   1.49702  -1.13613   0.70921  -0.24107  -0.24107   0.70921  -1.13613   1.49702  -1.77091   1.94188  -2.00000  
+

devel/symmetry/Symmetry/C26v

@@ -0,0 +1,40 @@
+Group	C26v 
+n	16
+
+     	Irred     	Operation
+   1 	 A1         	 E         
+   2 	 A2         	 C26       
+   3 	 B1         	 C13       
+   4 	 B2         	 C26^3     
+   5 	 E1         	 C13^2     
+   6 	 E2         	 C26^5     
+   7 	 E3         	 C13^3     
+   8 	 E4         	 C26^7     
+   9 	 E5         	 C13^4     
+  10 	 E6         	 C26^9     
+  11 	 E7         	 C13^5     
+  12 	 E8         	 C26^11    
+  13 	 E9         	 C13^6     
+  14 	 E10        	 C2        
+  15 	 E11        	 sv        
+  16 	 E12        	 sd        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15        16     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  
+   3   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  
+   4   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  -1.00000   1.00000  
+   5   2.00000   1.94188   1.77091   1.49702   1.13613   0.70921   0.24107  -0.24107  -0.70921  -1.13613  -1.49702  -1.77091  -1.94188  -2.00000   0.00000   0.00000  
+   6   2.00000   1.77091   1.13613   0.24107  -0.70921  -1.49702  -1.94188  -1.94188  -1.49702  -0.70921   0.24107   1.13613   1.77091   2.00000   0.00000   0.00000  
+   7   2.00000   1.49702   0.24107  -1.13613  -1.94188  -1.77091  -0.70921   0.70921   1.77091   1.94188   1.13613  -0.24107  -1.49702  -2.00000   0.00000   0.00000  
+   8   2.00000   1.13613  -0.70921  -1.94188  -1.49702   0.24107   1.77091   1.77091   0.24107  -1.49702  -1.94188  -0.70921   1.13613   2.00000   0.00000   0.00000  
+   9   2.00000   0.70921  -1.49702  -1.77091   0.24107   1.94188   1.13613  -1.13613  -1.94188  -0.24107   1.77091   1.49702  -0.70921  -2.00000   0.00000   0.00000  
+  10   2.00000   0.24107  -1.94188  -0.70921   1.77091   1.13613  -1.49702  -1.49702   1.13613   1.77091  -0.70921  -1.94188   0.24107   2.00000   0.00000   0.00000  
+  11   2.00000  -0.24107  -1.94188   0.70921   1.77091  -1.13613  -1.49702   1.49702   1.13613  -1.77091  -0.70921   1.94188   0.24107  -2.00000   0.00000   0.00000  
+  12   2.00000  -0.70921  -1.49702   1.77091   0.24107  -1.94188   1.13613   1.13613  -1.94188   0.24107   1.77091  -1.49702  -0.70921   2.00000   0.00000   0.00000  
+  13   2.00000  -1.13613  -0.70921   1.94188  -1.49702  -0.24107   1.77091  -1.77091   0.24107   1.49702  -1.94188   0.70921   1.13613  -2.00000   0.00000   0.00000  
+  14   2.00000  -1.49702   0.24107   1.13613  -1.94188   1.77091  -0.70921  -0.70921   1.77091  -1.94188   1.13613   0.24107  -1.49702   2.00000   0.00000   0.00000  
+  15   2.00000  -1.77091   1.13613  -0.24107  -0.70921   1.49702  -1.94188   1.94188  -1.49702   0.70921   0.24107  -1.13613   1.77091  -2.00000   0.00000   0.00000  
+  16   2.00000  -1.94188   1.77091  -1.49702   1.13613  -0.70921   0.24107   0.24107  -0.70921   1.13613  -1.49702   1.77091  -1.94188   2.00000   0.00000   0.00000  
+

devel/symmetry/Symmetry/C27

@@ -0,0 +1,36 @@
+Group	C27 
+n	14
+
+     	Irred     	Operation
+   1 	 A          	 E         
+   2 	 E1         	 C27       
+   3 	 E2         	 C27^2     
+   4 	 E3         	 C9        
+   5 	 E4         	 C27^4     
+   6 	 E5         	 C27^5     
+   7 	 E6         	 C9^2      
+   8 	 E7         	 C27^7     
+   9 	 E8         	 C27^8     
+  10 	 E9         	 C3        
+  11 	 E10        	 C27^10    
+  12 	 E11        	 C27^11    
+  13 	 E12        	 C9^4      
+  14 	 E13        	 C27^13    
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   2.00000   1.94609   1.78727   1.53209   1.19432   0.79216   0.34730  -0.11629  -0.57361  -1.00000  -1.37248  -1.67098  -1.87939  -1.98648  
+   3   2.00000   1.78727   1.19432   0.34730  -0.57361  -1.37248  -1.87939  -1.98648  -1.67098  -1.00000  -0.11629   0.79216   1.53209   1.94609  
+   4   2.00000   1.53209   0.34730  -1.00000  -1.87939  -1.87939  -1.00000   0.34730   1.53209   2.00000   1.53209   0.34730  -1.00000  -1.87939  
+   5   2.00000   1.19432  -0.57361  -1.87939  -1.67098  -0.11629   1.53209   1.94609   0.79216  -1.00000  -1.98648  -1.37248   0.34730   1.78727  
+   6   2.00000   0.79216  -1.37248  -1.87939  -0.11629   1.78727   1.53209  -0.57361  -1.98648  -1.00000   1.19432   1.94609   0.34730  -1.67098  
+   7   2.00000   0.34730  -1.87939  -1.00000   1.53209   1.53209  -1.00000  -1.87939   0.34730   2.00000   0.34730  -1.87939  -1.00000   1.53209  
+   8   2.00000  -0.11629  -1.98648   0.34730   1.94609  -0.57361  -1.87939   0.79216   1.78727  -1.00000  -1.67098   1.19432   1.53209  -1.37248  
+   9   2.00000  -0.57361  -1.67098   1.53209   0.79216  -1.98648   0.34730   1.78727  -1.37248  -1.00000   1.94609  -0.11629  -1.87939   1.19432  
+  10   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  
+  11   2.00000  -1.37248  -0.11629   1.53209  -1.98648   1.19432   0.34730  -1.67098   1.94609  -1.00000  -0.57361   1.78727  -1.87939   0.79216  
+  12   2.00000  -1.67098   0.79216   0.34730  -1.37248   1.94609  -1.87939   1.19432  -0.11629  -1.00000   1.78727  -1.98648   1.53209  -0.57361  
+  13   2.00000  -1.87939   1.53209  -1.00000   0.34730   0.34730  -1.00000   1.53209  -1.87939   2.00000  -1.87939   1.53209  -1.00000   0.34730  
+  14   2.00000  -1.98648   1.94609  -1.87939   1.78727  -1.67098   1.53209  -1.37248   1.19432  -1.00000   0.79216  -0.57361   0.34730  -0.11629  
+

devel/symmetry/Symmetry/C27h

@@ -0,0 +1,64 @@
+Group	C27h 
+n	28
+
+     	Irred     	Operation
+   1 	 A'         	 E         
+   2 	 A"         	 C27       
+   3 	 E1'        	 C27^2     
+   4 	 E1"        	 C9        
+   5 	 E2'        	 C27^4     
+   6 	 E2"        	 C27^5     
+   7 	 E3'        	 C9^2      
+   8 	 E3"        	 C27^7     
+   9 	 E4'        	 C27^8     
+  10 	 E4"        	 C3        
+  11 	 E5'        	 C27^10    
+  12 	 E5"        	 C27^11    
+  13 	 E6'        	 C9^4      
+  14 	 E6"        	 C27^13    
+  15 	 E7'        	 sh        
+  16 	 E7"        	 S27       
+  17 	 E8'        	 S9        
+  18 	 E8"        	 S27^5     
+  19 	 E9'        	 S27^7     
+  20 	 E9"        	 S3        
+  21 	 E10'       	 S27^11    
+  22 	 E10"       	 S27^13    
+  23 	 E11'       	 S9^5      
+  24 	 E11"       	 S27^17    
+  25 	 E12'       	 S27^19    
+  26 	 E12"       	 S9^7      
+  27 	 E13'       	 S27^23    
+  28 	 E13"       	 S27^25    
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15        16        17        18        19        20        21        22        23        24        25        26        27        28     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  
+   3   2.00000   1.94609   1.78727   1.53209   1.19432   0.79216   0.34730  -0.11629  -0.57361  -1.00000  -1.37248  -1.67098  -1.87939  -1.98648   2.00000   1.94609   1.53209   0.79216  -0.11629  -1.00000  -1.67098  -1.98648  -1.87939  -1.37248  -0.57361   0.34730   1.19432   1.78727  
+   4   2.00000   1.94609   1.78727   1.53209   1.19432   0.79216   0.34730  -0.11629  -0.57361  -1.00000  -1.37248  -1.67098  -1.87939  -1.98648  -2.00000  -1.94609  -1.53209  -0.79216   0.11629   1.00000   1.67098   1.98648   1.87939   1.37248   0.57361  -0.34730  -1.19432  -1.78727  
+   5   2.00000   1.78727   1.19432   0.34730  -0.57361  -1.37248  -1.87939  -1.98648  -1.67098  -1.00000  -0.11629   0.79216   1.53209   1.94609   2.00000   1.78727   0.34730  -1.37248  -1.98648  -1.00000   0.79216   1.94609   1.53209  -0.11629  -1.67098  -1.87939  -0.57361   1.19432  
+   6   2.00000   1.78727   1.19432   0.34730  -0.57361  -1.37248  -1.87939  -1.98648  -1.67098  -1.00000  -0.11629   0.79216   1.53209   1.94609  -2.00000  -1.78727  -0.34730   1.37248   1.98648   1.00000  -0.79216  -1.94609  -1.53209   0.11629   1.67098   1.87939   0.57361  -1.19432  
+   7   2.00000   1.53209   0.34730  -1.00000  -1.87939  -1.87939  -1.00000   0.34730   1.53209   2.00000   1.53209   0.34730  -1.00000  -1.87939   2.00000   1.53209  -1.00000  -1.87939   0.34730   2.00000   0.34730  -1.87939  -1.00000   1.53209   1.53209  -1.00000  -1.87939   0.34730  
+   8   2.00000   1.53209   0.34730  -1.00000  -1.87939  -1.87939  -1.00000   0.34730   1.53209   2.00000   1.53209   0.34730  -1.00000  -1.87939  -2.00000  -1.53209   1.00000   1.87939  -0.34730  -2.00000  -0.34730   1.87939   1.00000  -1.53209  -1.53209   1.00000   1.87939  -0.34730  
+   9   2.00000   1.19432  -0.57361  -1.87939  -1.67098  -0.11629   1.53209   1.94609   0.79216  -1.00000  -1.98648  -1.37248   0.34730   1.78727   2.00000   1.19432  -1.87939  -0.11629   1.94609  -1.00000  -1.37248   1.78727   0.34730  -1.98648   0.79216   1.53209  -1.67098  -0.57361  
+  10   2.00000   1.19432  -0.57361  -1.87939  -1.67098  -0.11629   1.53209   1.94609   0.79216  -1.00000  -1.98648  -1.37248   0.34730   1.78727  -2.00000  -1.19432   1.87939   0.11629  -1.94609   1.00000   1.37248  -1.78727  -0.34730   1.98648  -0.79216  -1.53209   1.67098   0.57361  
+  11   2.00000   0.79216  -1.37248  -1.87939  -0.11629   1.78727   1.53209  -0.57361  -1.98648  -1.00000   1.19432   1.94609   0.34730  -1.67098   2.00000   0.79216  -1.87939   1.78727  -0.57361  -1.00000   1.94609  -1.67098   0.34730   1.19432  -1.98648   1.53209  -0.11629  -1.37248  
+  12   2.00000   0.79216  -1.37248  -1.87939  -0.11629   1.78727   1.53209  -0.57361  -1.98648  -1.00000   1.19432   1.94609   0.34730  -1.67098  -2.00000  -0.79216   1.87939  -1.78727   0.57361   1.00000  -1.94609   1.67098  -0.34730  -1.19432   1.98648  -1.53209   0.11629   1.37248  
+  13   2.00000   0.34730  -1.87939  -1.00000   1.53209   1.53209  -1.00000  -1.87939   0.34730   2.00000   0.34730  -1.87939  -1.00000   1.53209   2.00000   0.34730  -1.00000   1.53209  -1.87939   2.00000  -1.87939   1.53209  -1.00000   0.34730   0.34730  -1.00000   1.53209  -1.87939  
+  14   2.00000   0.34730  -1.87939  -1.00000   1.53209   1.53209  -1.00000  -1.87939   0.34730   2.00000   0.34730  -1.87939  -1.00000   1.53209  -2.00000  -0.34730   1.00000  -1.53209   1.87939  -2.00000   1.87939  -1.53209   1.00000  -0.34730  -0.34730   1.00000  -1.53209   1.87939  
+  15   2.00000  -0.11629  -1.98648   0.34730   1.94609  -0.57361  -1.87939   0.79216   1.78727  -1.00000  -1.67098   1.19432   1.53209  -1.37248   2.00000  -0.11629   0.34730  -0.57361   0.79216  -1.00000   1.19432  -1.37248   1.53209  -1.67098   1.78727  -1.87939   1.94609  -1.98648  
+  16   2.00000  -0.11629  -1.98648   0.34730   1.94609  -0.57361  -1.87939   0.79216   1.78727  -1.00000  -1.67098   1.19432   1.53209  -1.37248  -2.00000   0.11629  -0.34730   0.57361  -0.79216   1.00000  -1.19432   1.37248  -1.53209   1.67098  -1.78727   1.87939  -1.94609   1.98648  
+  17   2.00000  -0.57361  -1.67098   1.53209   0.79216  -1.98648   0.34730   1.78727  -1.37248  -1.00000   1.94609  -0.11629  -1.87939   1.19432   2.00000  -0.57361   1.53209  -1.98648   1.78727  -1.00000  -0.11629   1.19432  -1.87939   1.94609  -1.37248   0.34730   0.79216  -1.67098  
+  18   2.00000  -0.57361  -1.67098   1.53209   0.79216  -1.98648   0.34730   1.78727  -1.37248  -1.00000   1.94609  -0.11629  -1.87939   1.19432  -2.00000   0.57361  -1.53209   1.98648  -1.78727   1.00000   0.11629  -1.19432   1.87939  -1.94609   1.37248  -0.34730  -0.79216   1.67098  
+  19   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000   2.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000  
+  20   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -2.00000   1.00000  -2.00000   1.00000   1.00000  -2.00000   1.00000   1.00000  -2.00000   1.00000   1.00000  -2.00000   1.00000   1.00000  
+  21   2.00000  -1.37248  -0.11629   1.53209  -1.98648   1.19432   0.34730  -1.67098   1.94609  -1.00000  -0.57361   1.78727  -1.87939   0.79216   2.00000  -1.37248   1.53209   1.19432  -1.67098  -1.00000   1.78727   0.79216  -1.87939  -0.57361   1.94609   0.34730  -1.98648  -0.11629  
+  22   2.00000  -1.37248  -0.11629   1.53209  -1.98648   1.19432   0.34730  -1.67098   1.94609  -1.00000  -0.57361   1.78727  -1.87939   0.79216  -2.00000   1.37248  -1.53209  -1.19432   1.67098   1.00000  -1.78727  -0.79216   1.87939   0.57361  -1.94609  -0.34730   1.98648   0.11629  
+  23   2.00000  -1.67098   0.79216   0.34730  -1.37248   1.94609  -1.87939   1.19432  -0.11629  -1.00000   1.78727  -1.98648   1.53209  -0.57361   2.00000  -1.67098   0.34730   1.94609   1.19432  -1.00000  -1.98648  -0.57361   1.53209   1.78727  -0.11629  -1.87939  -1.37248   0.79216  
+  24   2.00000  -1.67098   0.79216   0.34730  -1.37248   1.94609  -1.87939   1.19432  -0.11629  -1.00000   1.78727  -1.98648   1.53209  -0.57361  -2.00000   1.67098  -0.34730  -1.94609  -1.19432   1.00000   1.98648   0.57361  -1.53209  -1.78727   0.11629   1.87939   1.37248  -0.79216  
+  25   2.00000  -1.87939   1.53209  -1.00000   0.34730   0.34730  -1.00000   1.53209  -1.87939   2.00000  -1.87939   1.53209  -1.00000   0.34730   2.00000  -1.87939  -1.00000   0.34730   1.53209   2.00000   1.53209   0.34730  -1.00000  -1.87939  -1.87939  -1.00000   0.34730   1.53209  
+  26   2.00000  -1.87939   1.53209  -1.00000   0.34730   0.34730  -1.00000   1.53209  -1.87939   2.00000  -1.87939   1.53209  -1.00000   0.34730  -2.00000   1.87939   1.00000  -0.34730  -1.53209  -2.00000  -1.53209  -0.34730   1.00000   1.87939   1.87939   1.00000  -0.34730  -1.53209  
+  27   2.00000  -1.98648   1.94609  -1.87939   1.78727  -1.67098   1.53209  -1.37248   1.19432  -1.00000   0.79216  -0.57361   0.34730  -0.11629   2.00000  -1.98648  -1.87939  -1.67098  -1.37248  -1.00000  -0.57361  -0.11629   0.34730   0.79216   1.19432   1.53209   1.78727   1.94609  
+  28   2.00000  -1.98648   1.94609  -1.87939   1.78727  -1.67098   1.53209  -1.37248   1.19432  -1.00000   0.79216  -0.57361   0.34730  -0.11629  -2.00000   1.98648   1.87939   1.67098   1.37248   1.00000   0.57361   0.11629  -0.34730  -0.79216  -1.19432  -1.53209  -1.78727  -1.94609  
+

devel/symmetry/Symmetry/C27v

@@ -0,0 +1,38 @@
+Group	C27v 
+n	15
+
+     	Irred     	Operation
+   1 	 A1         	 E         
+   2 	 A2         	 C27       
+   3 	 E1         	 C27^2     
+   4 	 E2         	 C9        
+   5 	 E3         	 C27^4     
+   6 	 E4         	 C27^5     
+   7 	 E5         	 C9^2      
+   8 	 E6         	 C27^7     
+   9 	 E7         	 C27^8     
+  10 	 E8         	 C3        
+  11 	 E9         	 C27^10    
+  12 	 E10        	 C27^11    
+  13 	 E11        	 C9^4      
+  14 	 E12        	 C27^13    
+  15 	 E13        	 sv        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  
+   3   2.00000   1.94609   1.78727   1.53209   1.19432   0.79216   0.34730  -0.11629  -0.57361  -1.00000  -1.37248  -1.67098  -1.87939  -1.98648   0.00000  
+   4   2.00000   1.78727   1.19432   0.34730  -0.57361  -1.37248  -1.87939  -1.98648  -1.67098  -1.00000  -0.11629   0.79216   1.53209   1.94609   0.00000  
+   5   2.00000   1.53209   0.34730  -1.00000  -1.87939  -1.87939  -1.00000   0.34730   1.53209   2.00000   1.53209   0.34730  -1.00000  -1.87939   0.00000  
+   6   2.00000   1.19432  -0.57361  -1.87939  -1.67098  -0.11629   1.53209   1.94609   0.79216  -1.00000  -1.98648  -1.37248   0.34730   1.78727   0.00000  
+   7   2.00000   0.79216  -1.37248  -1.87939  -0.11629   1.78727   1.53209  -0.57361  -1.98648  -1.00000   1.19432   1.94609   0.34730  -1.67098   0.00000  
+   8   2.00000   0.34730  -1.87939  -1.00000   1.53209   1.53209  -1.00000  -1.87939   0.34730   2.00000   0.34730  -1.87939  -1.00000   1.53209   0.00000  
+   9   2.00000  -0.11629  -1.98648   0.34730   1.94609  -0.57361  -1.87939   0.79216   1.78727  -1.00000  -1.67098   1.19432   1.53209  -1.37248   0.00000  
+  10   2.00000  -0.57361  -1.67098   1.53209   0.79216  -1.98648   0.34730   1.78727  -1.37248  -1.00000   1.94609  -0.11629  -1.87939   1.19432   0.00000  
+  11   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000  -1.00000   2.00000  -1.00000   0.00000  
+  12   2.00000  -1.37248  -0.11629   1.53209  -1.98648   1.19432   0.34730  -1.67098   1.94609  -1.00000  -0.57361   1.78727  -1.87939   0.79216   0.00000  
+  13   2.00000  -1.67098   0.79216   0.34730  -1.37248   1.94609  -1.87939   1.19432  -0.11629  -1.00000   1.78727  -1.98648   1.53209  -0.57361   0.00000  
+  14   2.00000  -1.87939   1.53209  -1.00000   0.34730   0.34730  -1.00000   1.53209  -1.87939   2.00000  -1.87939   1.53209  -1.00000   0.34730   0.00000  
+  15   2.00000  -1.98648   1.94609  -1.87939   1.78727  -1.67098   1.53209  -1.37248   1.19432  -1.00000   0.79216  -0.57361   0.34730  -0.11629   0.00000  
+

devel/symmetry/Symmetry/C28

@@ -0,0 +1,38 @@
+Group	C28 
+n	15
+
+     	Irred     	Operation
+   1 	 A          	 E         
+   2 	 B          	 C28       
+   3 	 E1         	 C14       
+   4 	 E2         	 C28^3     
+   5 	 E3         	 C7        
+   6 	 E4         	 C28^5     
+   7 	 E5         	 C14^3     
+   8 	 E6         	 C4        
+   9 	 E7         	 C7^2      
+  10 	 E8         	 C28^9     
+  11 	 E9         	 C14^5     
+  12 	 E10        	 C28^11    
+  13 	 E11        	 C7^3      
+  14 	 E12        	 C28^13    
+  15 	 E13        	 C2        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  
+   3   2.00000   1.94986   1.80194   1.56366   1.24698   0.86777   0.44504   0.00000  -0.44504  -0.86777  -1.24698  -1.56366  -1.80194  -1.94986  -2.00000  
+   4   2.00000   1.80194   1.24698   0.44504  -0.44504  -1.24698  -1.80194  -2.00000  -1.80194  -1.24698  -0.44504   0.44504   1.24698   1.80194   2.00000  
+   5   2.00000   1.56366   0.44504  -0.86777  -1.80194  -1.94986  -1.24698   0.00000   1.24698   1.94986   1.80194   0.86777  -0.44504  -1.56366  -2.00000  
+   6   2.00000   1.24698  -0.44504  -1.80194  -1.80194  -0.44504   1.24698   2.00000   1.24698  -0.44504  -1.80194  -1.80194  -0.44504   1.24698   2.00000  
+   7   2.00000   0.86777  -1.24698  -1.94986  -0.44504   1.56366   1.80194   0.00000  -1.80194  -1.56366   0.44504   1.94986   1.24698  -0.86777  -2.00000  
+   8   2.00000   0.44504  -1.80194  -1.24698   1.24698   1.80194  -0.44504  -2.00000  -0.44504   1.80194   1.24698  -1.24698  -1.80194   0.44504   2.00000  
+   9   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000  
+  10   2.00000  -0.44504  -1.80194   1.24698   1.24698  -1.80194  -0.44504   2.00000  -0.44504  -1.80194   1.24698   1.24698  -1.80194  -0.44504   2.00000  
+  11   2.00000  -0.86777  -1.24698   1.94986  -0.44504  -1.56366   1.80194   0.00000  -1.80194   1.56366   0.44504  -1.94986   1.24698   0.86777  -2.00000  
+  12   2.00000  -1.24698  -0.44504   1.80194  -1.80194   0.44504   1.24698  -2.00000   1.24698   0.44504  -1.80194   1.80194  -0.44504  -1.24698   2.00000  
+  13   2.00000  -1.56366   0.44504   0.86777  -1.80194   1.94986  -1.24698   0.00000   1.24698  -1.94986   1.80194  -0.86777  -0.44504   1.56366  -2.00000  
+  14   2.00000  -1.80194   1.24698  -0.44504  -0.44504   1.24698  -1.80194   2.00000  -1.80194   1.24698  -0.44504  -0.44504   1.24698  -1.80194   2.00000  
+  15   2.00000  -1.94986   1.80194  -1.56366   1.24698  -0.86777   0.44504   0.00000  -0.44504   0.86777  -1.24698   1.56366  -1.80194   1.94986  -2.00000  
+

devel/symmetry/Symmetry/C28h

@@ -0,0 +1,68 @@
+Group	C28h 
+n	30
+
+     	Irred     	Operation
+   1 	 Ag         	 E         
+   2 	 Bg         	 C28       
+   3 	 E1g        	 C14       
+   4 	 E2g        	 C28^3     
+   5 	 E3g        	 C7        
+   6 	 E4g        	 C28^5     
+   7 	 E5g        	 C14^3     
+   8 	 E6g        	 C4        
+   9 	 E7g        	 C7^2      
+  10 	 E8g        	 C28^9     
+  11 	 E9g        	 C14^5     
+  12 	 E10g       	 C28^11    
+  13 	 E11g       	 C7^3      
+  14 	 E12g       	 C28^13    
+  15 	 E13g       	 C2        
+  16 	 Au         	 i         
+  17 	 Bu         	 S28       
+  18 	 E1u        	 S14       
+  19 	 E2u        	 S28^3     
+  20 	 E3u        	 S7        
+  21 	 E4u        	 S28^5     
+  22 	 E5u        	 S14^3     
+  23 	 E6u        	 S4        
+  24 	 E7u        	 S7^2      
+  25 	 E8u        	 S28^9     
+  26 	 E9u        	 S14^5     
+  27 	 E10u       	 S28^11    
+  28 	 E11u       	 S7^3      
+  29 	 E12u       	 S28^13    
+  30 	 E13u       	 sh        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15        16        17        18        19        20        21        22        23        24        25        26        27        28        29        30     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  
+   3   2.00000   1.94986   1.80194   1.56366   1.24698   0.86777   0.44504   0.00000  -0.44504  -0.86777  -1.24698  -1.56366  -1.80194  -1.94986  -2.00000   2.00000  -1.94986  -1.80194  -1.56366  -1.24698  -0.86777  -0.44504   0.00000   0.44504   0.86777   1.24698   1.56366   1.80194   1.94986  -2.00000  
+   4   2.00000   1.80194   1.24698   0.44504  -0.44504  -1.24698  -1.80194  -2.00000  -1.80194  -1.24698  -0.44504   0.44504   1.24698   1.80194   2.00000   2.00000   1.80194   1.24698   0.44504  -0.44504  -1.24698  -1.80194  -2.00000  -1.80194  -1.24698  -0.44504   0.44504   1.24698   1.80194   2.00000  
+   5   2.00000   1.56366   0.44504  -0.86777  -1.80194  -1.94986  -1.24698   0.00000   1.24698   1.94986   1.80194   0.86777  -0.44504  -1.56366  -2.00000   2.00000  -1.56366  -0.44504   0.86777   1.80194   1.94986   1.24698   0.00000  -1.24698  -1.94986  -1.80194  -0.86777   0.44504   1.56366  -2.00000  
+   6   2.00000   1.24698  -0.44504  -1.80194  -1.80194  -0.44504   1.24698   2.00000   1.24698  -0.44504  -1.80194  -1.80194  -0.44504   1.24698   2.00000   2.00000   1.24698  -0.44504  -1.80194  -1.80194  -0.44504   1.24698   2.00000   1.24698  -0.44504  -1.80194  -1.80194  -0.44504   1.24698   2.00000  
+   7   2.00000   0.86777  -1.24698  -1.94986  -0.44504   1.56366   1.80194   0.00000  -1.80194  -1.56366   0.44504   1.94986   1.24698  -0.86777  -2.00000   2.00000  -0.86777   1.24698   1.94986   0.44504  -1.56366  -1.80194   0.00000   1.80194   1.56366  -0.44504  -1.94986  -1.24698   0.86777  -2.00000  
+   8   2.00000   0.44504  -1.80194  -1.24698   1.24698   1.80194  -0.44504  -2.00000  -0.44504   1.80194   1.24698  -1.24698  -1.80194   0.44504   2.00000   2.00000   0.44504  -1.80194  -1.24698   1.24698   1.80194  -0.44504  -2.00000  -0.44504   1.80194   1.24698  -1.24698  -1.80194   0.44504   2.00000  
+   9   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000  -2.00000  
+  10   2.00000  -0.44504  -1.80194   1.24698   1.24698  -1.80194  -0.44504   2.00000  -0.44504  -1.80194   1.24698   1.24698  -1.80194  -0.44504   2.00000   2.00000  -0.44504  -1.80194   1.24698   1.24698  -1.80194  -0.44504   2.00000  -0.44504  -1.80194   1.24698   1.24698  -1.80194  -0.44504   2.00000  
+  11   2.00000  -0.86777  -1.24698   1.94986  -0.44504  -1.56366   1.80194   0.00000  -1.80194   1.56366   0.44504  -1.94986   1.24698   0.86777  -2.00000   2.00000   0.86777   1.24698  -1.94986   0.44504   1.56366  -1.80194   0.00000   1.80194  -1.56366  -0.44504   1.94986  -1.24698  -0.86777  -2.00000  
+  12   2.00000  -1.24698  -0.44504   1.80194  -1.80194   0.44504   1.24698  -2.00000   1.24698   0.44504  -1.80194   1.80194  -0.44504  -1.24698   2.00000   2.00000  -1.24698  -0.44504   1.80194  -1.80194   0.44504   1.24698  -2.00000   1.24698   0.44504  -1.80194   1.80194  -0.44504  -1.24698   2.00000  
+  13   2.00000  -1.56366   0.44504   0.86777  -1.80194   1.94986  -1.24698   0.00000   1.24698  -1.94986   1.80194  -0.86777  -0.44504   1.56366  -2.00000   2.00000   1.56366  -0.44504  -0.86777   1.80194  -1.94986   1.24698   0.00000  -1.24698   1.94986  -1.80194   0.86777   0.44504  -1.56366  -2.00000  
+  14   2.00000  -1.80194   1.24698  -0.44504  -0.44504   1.24698  -1.80194   2.00000  -1.80194   1.24698  -0.44504  -0.44504   1.24698  -1.80194   2.00000   2.00000  -1.80194   1.24698  -0.44504  -0.44504   1.24698  -1.80194   2.00000  -1.80194   1.24698  -0.44504  -0.44504   1.24698  -1.80194   2.00000  
+  15   2.00000  -1.94986   1.80194  -1.56366   1.24698  -0.86777   0.44504   0.00000  -0.44504   0.86777  -1.24698   1.56366  -1.80194   1.94986  -2.00000   2.00000   1.94986  -1.80194   1.56366  -1.24698   0.86777  -0.44504   0.00000   0.44504  -0.86777   1.24698  -1.56366   1.80194  -1.94986  -2.00000  
+  16   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  
+  17   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  
+  18   2.00000   1.94986   1.80194   1.56366   1.24698   0.86777   0.44504   0.00000  -0.44504  -0.86777  -1.24698  -1.56366  -1.80194  -1.94986  -2.00000  -2.00000   1.94986   1.80194   1.56366   1.24698   0.86777   0.44504   0.00000  -0.44504  -0.86777  -1.24698  -1.56366  -1.80194  -1.94986   2.00000  
+  19   2.00000   1.80194   1.24698   0.44504  -0.44504  -1.24698  -1.80194  -2.00000  -1.80194  -1.24698  -0.44504   0.44504   1.24698   1.80194   2.00000  -2.00000  -1.80194  -1.24698  -0.44504   0.44504   1.24698   1.80194   2.00000   1.80194   1.24698   0.44504  -0.44504  -1.24698  -1.80194  -2.00000  
+  20   2.00000   1.56366   0.44504  -0.86777  -1.80194  -1.94986  -1.24698   0.00000   1.24698   1.94986   1.80194   0.86777  -0.44504  -1.56366  -2.00000  -2.00000   1.56366   0.44504  -0.86777  -1.80194  -1.94986  -1.24698   0.00000   1.24698   1.94986   1.80194   0.86777  -0.44504  -1.56366   2.00000  
+  21   2.00000   1.24698  -0.44504  -1.80194  -1.80194  -0.44504   1.24698   2.00000   1.24698  -0.44504  -1.80194  -1.80194  -0.44504   1.24698   2.00000  -2.00000  -1.24698   0.44504   1.80194   1.80194   0.44504  -1.24698  -2.00000  -1.24698   0.44504   1.80194   1.80194   0.44504  -1.24698  -2.00000  
+  22   2.00000   0.86777  -1.24698  -1.94986  -0.44504   1.56366   1.80194   0.00000  -1.80194  -1.56366   0.44504   1.94986   1.24698  -0.86777  -2.00000  -2.00000   0.86777  -1.24698  -1.94986  -0.44504   1.56366   1.80194   0.00000  -1.80194  -1.56366   0.44504   1.94986   1.24698  -0.86777   2.00000  
+  23   2.00000   0.44504  -1.80194  -1.24698   1.24698   1.80194  -0.44504  -2.00000  -0.44504   1.80194   1.24698  -1.24698  -1.80194   0.44504   2.00000  -2.00000  -0.44504   1.80194   1.24698  -1.24698  -1.80194   0.44504   2.00000   0.44504  -1.80194  -1.24698   1.24698   1.80194  -0.44504  -2.00000  
+  24   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000  -2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000   2.00000  
+  25   2.00000  -0.44504  -1.80194   1.24698   1.24698  -1.80194  -0.44504   2.00000  -0.44504  -1.80194   1.24698   1.24698  -1.80194  -0.44504   2.00000  -2.00000   0.44504   1.80194  -1.24698  -1.24698   1.80194   0.44504  -2.00000   0.44504   1.80194  -1.24698  -1.24698   1.80194   0.44504  -2.00000  
+  26   2.00000  -0.86777  -1.24698   1.94986  -0.44504  -1.56366   1.80194   0.00000  -1.80194   1.56366   0.44504  -1.94986   1.24698   0.86777  -2.00000  -2.00000  -0.86777  -1.24698   1.94986  -0.44504  -1.56366   1.80194   0.00000  -1.80194   1.56366   0.44504  -1.94986   1.24698   0.86777   2.00000  
+  27   2.00000  -1.24698  -0.44504   1.80194  -1.80194   0.44504   1.24698  -2.00000   1.24698   0.44504  -1.80194   1.80194  -0.44504  -1.24698   2.00000  -2.00000   1.24698   0.44504  -1.80194   1.80194  -0.44504  -1.24698   2.00000  -1.24698  -0.44504   1.80194  -1.80194   0.44504   1.24698  -2.00000  
+  28   2.00000  -1.56366   0.44504   0.86777  -1.80194   1.94986  -1.24698   0.00000   1.24698  -1.94986   1.80194  -0.86777  -0.44504   1.56366  -2.00000  -2.00000  -1.56366   0.44504   0.86777  -1.80194   1.94986  -1.24698   0.00000   1.24698  -1.94986   1.80194  -0.86777  -0.44504   1.56366   2.00000  
+  29   2.00000  -1.80194   1.24698  -0.44504  -0.44504   1.24698  -1.80194   2.00000  -1.80194   1.24698  -0.44504  -0.44504   1.24698  -1.80194   2.00000  -2.00000   1.80194  -1.24698   0.44504   0.44504  -1.24698   1.80194  -2.00000   1.80194  -1.24698   0.44504   0.44504  -1.24698   1.80194  -2.00000  
+  30   2.00000  -1.94986   1.80194  -1.56366   1.24698  -0.86777   0.44504   0.00000  -0.44504   0.86777  -1.24698   1.56366  -1.80194   1.94986  -2.00000  -2.00000  -1.94986   1.80194  -1.56366   1.24698  -0.86777   0.44504   0.00000  -0.44504   0.86777  -1.24698   1.56366  -1.80194   1.94986   2.00000  
+

devel/symmetry/Symmetry/C28v

@@ -0,0 +1,42 @@
+Group	C28v 
+n	17
+
+     	Irred     	Operation
+   1 	 A1         	 E         
+   2 	 A2         	 C28       
+   3 	 B1         	 C14       
+   4 	 B2         	 C28^3     
+   5 	 E1         	 C7        
+   6 	 E2         	 C28^5     
+   7 	 E3         	 C14^3     
+   8 	 E4         	 C4        
+   9 	 E5         	 C7^2      
+  10 	 E6         	 C28^9     
+  11 	 E7         	 C14^5     
+  12 	 E8         	 C28^11    
+  13 	 E9         	 C7^3      
+  14 	 E10        	 C28^13    
+  15 	 E11        	 C2        
+  16 	 E12        	 sv        
+  17 	 E13        	 sd        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15        16        17     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  
+   3   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000   1.00000  -1.00000  
+   4   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  
+   5   2.00000   1.94986   1.80194   1.56366   1.24698   0.86777   0.44504   0.00000  -0.44504  -0.86777  -1.24698  -1.56366  -1.80194  -1.94986  -2.00000   0.00000   0.00000  
+   6   2.00000   1.80194   1.24698   0.44504  -0.44504  -1.24698  -1.80194  -2.00000  -1.80194  -1.24698  -0.44504   0.44504   1.24698   1.80194   2.00000   0.00000   0.00000  
+   7   2.00000   1.56366   0.44504  -0.86777  -1.80194  -1.94986  -1.24698   0.00000   1.24698   1.94986   1.80194   0.86777  -0.44504  -1.56366  -2.00000   0.00000   0.00000  
+   8   2.00000   1.24698  -0.44504  -1.80194  -1.80194  -0.44504   1.24698   2.00000   1.24698  -0.44504  -1.80194  -1.80194  -0.44504   1.24698   2.00000   0.00000   0.00000  
+   9   2.00000   0.86777  -1.24698  -1.94986  -0.44504   1.56366   1.80194   0.00000  -1.80194  -1.56366   0.44504   1.94986   1.24698  -0.86777  -2.00000   0.00000   0.00000  
+  10   2.00000   0.44504  -1.80194  -1.24698   1.24698   1.80194  -0.44504  -2.00000  -0.44504   1.80194   1.24698  -1.24698  -1.80194   0.44504   2.00000   0.00000   0.00000  
+  11   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   2.00000   0.00000  -2.00000   0.00000   0.00000  
+  12   2.00000  -0.44504  -1.80194   1.24698   1.24698  -1.80194  -0.44504   2.00000  -0.44504  -1.80194   1.24698   1.24698  -1.80194  -0.44504   2.00000   0.00000   0.00000  
+  13   2.00000  -0.86777  -1.24698   1.94986  -0.44504  -1.56366   1.80194   0.00000  -1.80194   1.56366   0.44504  -1.94986   1.24698   0.86777  -2.00000   0.00000   0.00000  
+  14   2.00000  -1.24698  -0.44504   1.80194  -1.80194   0.44504   1.24698  -2.00000   1.24698   0.44504  -1.80194   1.80194  -0.44504  -1.24698   2.00000   0.00000   0.00000  
+  15   2.00000  -1.56366   0.44504   0.86777  -1.80194   1.94986  -1.24698   0.00000   1.24698  -1.94986   1.80194  -0.86777  -0.44504   1.56366  -2.00000   0.00000   0.00000  
+  16   2.00000  -1.80194   1.24698  -0.44504  -0.44504   1.24698  -1.80194   2.00000  -1.80194   1.24698  -0.44504  -0.44504   1.24698  -1.80194   2.00000   0.00000   0.00000  
+  17   2.00000  -1.94986   1.80194  -1.56366   1.24698  -0.86777   0.44504   0.00000  -0.44504   0.86777  -1.24698   1.56366  -1.80194   1.94986  -2.00000   0.00000   0.00000  
+

devel/symmetry/Symmetry/C29

@@ -0,0 +1,38 @@
+Group	C29 
+n	15
+
+     	Irred     	Operation
+   1 	 A          	 E         
+   2 	 E1         	 C29       
+   3 	 E2         	 C29^2     
+   4 	 E3         	 C29^3     
+   5 	 E4         	 C29^4     
+   6 	 E5         	 C29^5     
+   7 	 E6         	 C29^6     
+   8 	 E7         	 C29^7     
+   9 	 E8         	 C29^8     
+  10 	 E9         	 C29^9     
+  11 	 E10        	 C29^10    
+  12 	 E11        	 C29^11    
+  13 	 E12        	 C29^12    
+  14 	 E13        	 C29^13    
+  15 	 E14        	 C29^14    
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   2.00000   1.95324   1.81515   1.59219   1.29477   0.93682   0.53506   0.10828  -0.32356  -0.74028  -1.12237  -1.45199  -1.71371  -1.89531  -1.98828  
+   3   2.00000   1.81515   1.29477   0.53506  -0.32356  -1.12237  -1.71371  -1.98828  -1.89531  -1.45199  -0.74028   0.10828   0.93682   1.59219   1.95324  
+   4   2.00000   1.59219   0.53506  -0.74028  -1.71371  -1.98828  -1.45199  -0.32356   0.93682   1.81515   1.95324   1.29477   0.10828  -1.12237  -1.89531  
+   5   2.00000   1.29477  -0.32356  -1.71371  -1.89531  -0.74028   0.93682   1.95324   1.59219   0.10828  -1.45199  -1.98828  -1.12237   0.53506   1.81515  
+   6   2.00000   0.93682  -1.12237  -1.98828  -0.74028   1.29477   1.95324   0.53506  -1.45199  -1.89531  -0.32356   1.59219   1.81515   0.10828  -1.71371  
+   7   2.00000   0.53506  -1.71371  -1.45199   0.93682   1.95324   0.10828  -1.89531  -1.12237   1.29477   1.81515  -0.32356  -1.98828  -0.74028   1.59219  
+   8   2.00000   0.10828  -1.98828  -0.32356   1.95324   0.53506  -1.89531  -0.74028   1.81515   0.93682  -1.71371  -1.12237   1.59219   1.29477  -1.45199  
+   9   2.00000  -0.32356  -1.89531   0.93682   1.59219  -1.45199  -1.12237   1.81515   0.53506  -1.98828   0.10828   1.95324  -0.74028  -1.71371   1.29477  
+  10   2.00000  -0.74028  -1.45199   1.81515   0.10828  -1.89531   1.29477   0.93682  -1.98828   0.53506   1.59219  -1.71371  -0.32356   1.95324  -1.12237  
+  11   2.00000  -1.12237  -0.74028   1.95324  -1.45199  -0.32356   1.81515  -1.71371   0.10828   1.59219  -1.89531   0.53506   1.29477  -1.98828   0.93682  
+  12   2.00000  -1.45199   0.10828   1.29477  -1.98828   1.59219  -0.32356  -1.12237   1.95324  -1.71371   0.53506   0.93682  -1.89531   1.81515  -0.74028  
+  13   2.00000  -1.71371   0.93682   0.10828  -1.12237   1.81515  -1.98828   1.59219  -0.74028  -0.32356   1.29477  -1.89531   1.95324  -1.45199   0.53506  
+  14   2.00000  -1.89531   1.59219  -1.12237   0.53506   0.10828  -0.74028   1.29477  -1.71371   1.95324  -1.98828   1.81515  -1.45199   0.93682  -0.32356  
+  15   2.00000  -1.98828   1.95324  -1.89531   1.81515  -1.71371   1.59219  -1.45199   1.29477  -1.12237   0.93682  -0.74028   0.53506  -0.32356   0.10828  
+

devel/symmetry/Symmetry/C29h

@@ -0,0 +1,68 @@
+Group	C29h 
+n	30
+
+     	Irred     	Operation
+   1 	 A'         	 E         
+   2 	 A"         	 C29       
+   3 	 E1'        	 C29^2     
+   4 	 E1"        	 C29^3     
+   5 	 E2'        	 C29^4     
+   6 	 E2"        	 C29^5     
+   7 	 E3'        	 C29^6     
+   8 	 E3"        	 C29^7     
+   9 	 E4'        	 C29^8     
+  10 	 E4"        	 C29^9     
+  11 	 E5'        	 C29^10    
+  12 	 E5"        	 C29^11    
+  13 	 E6'        	 C29^12    
+  14 	 E6"        	 C29^13    
+  15 	 E7'        	 C29^14    
+  16 	 E7"        	 sh        
+  17 	 E8'        	 S29       
+  18 	 E8"        	 S29^3     
+  19 	 E9'        	 S29^5     
+  20 	 E9"        	 S29^7     
+  21 	 E10'       	 S29^9     
+  22 	 E10"       	 S29^11    
+  23 	 E11'       	 S29^13    
+  24 	 E11"       	 S29^15    
+  25 	 E12'       	 S29^17    
+  26 	 E12"       	 S29^19    
+  27 	 E13'       	 S29^21    
+  28 	 E13"       	 S29^23    
+  29 	 E14'       	 S29^25    
+  30 	 E14"       	 S29^27    
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15        16        17        18        19        20        21        22        23        24        25        26        27        28        29        30     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  -1.00000  
+   3   2.00000   1.95324   1.81515   1.59219   1.29477   0.93682   0.53506   0.10828  -0.32356  -0.74028  -1.12237  -1.45199  -1.71371  -1.89531  -1.98828   2.00000   1.95324   1.59219   0.93682   0.10828  -0.74028  -1.45199  -1.89531  -1.98828  -1.71371  -1.12237  -0.32356   0.53506   1.29477   1.81515  
+   4   2.00000   1.95324   1.81515   1.59219   1.29477   0.93682   0.53506   0.10828  -0.32356  -0.74028  -1.12237  -1.45199  -1.71371  -1.89531  -1.98828  -2.00000  -1.95324  -1.59219  -0.93682  -0.10828   0.74028   1.45199   1.89531   1.98828   1.71371   1.12237   0.32356  -0.53506  -1.29477  -1.81515  
+   5   2.00000   1.81515   1.29477   0.53506  -0.32356  -1.12237  -1.71371  -1.98828  -1.89531  -1.45199  -0.74028   0.10828   0.93682   1.59219   1.95324   2.00000   1.81515   0.53506  -1.12237  -1.98828  -1.45199   0.10828   1.59219   1.95324   0.93682  -0.74028  -1.89531  -1.71371  -0.32356   1.29477  
+   6   2.00000   1.81515   1.29477   0.53506  -0.32356  -1.12237  -1.71371  -1.98828  -1.89531  -1.45199  -0.74028   0.10828   0.93682   1.59219   1.95324  -2.00000  -1.81515  -0.53506   1.12237   1.98828   1.45199  -0.10828  -1.59219  -1.95324  -0.93682   0.74028   1.89531   1.71371   0.32356  -1.29477  
+   7   2.00000   1.59219   0.53506  -0.74028  -1.71371  -1.98828  -1.45199  -0.32356   0.93682   1.81515   1.95324   1.29477   0.10828  -1.12237  -1.89531   2.00000   1.59219  -0.74028  -1.98828  -0.32356   1.81515   1.29477  -1.12237  -1.89531   0.10828   1.95324   0.93682  -1.45199  -1.71371   0.53506  
+   8   2.00000   1.59219   0.53506  -0.74028  -1.71371  -1.98828  -1.45199  -0.32356   0.93682   1.81515   1.95324   1.29477   0.10828  -1.12237  -1.89531  -2.00000  -1.59219   0.74028   1.98828   0.32356  -1.81515  -1.29477   1.12237   1.89531  -0.10828  -1.95324  -0.93682   1.45199   1.71371  -0.53506  
+   9   2.00000   1.29477  -0.32356  -1.71371  -1.89531  -0.74028   0.93682   1.95324   1.59219   0.10828  -1.45199  -1.98828  -1.12237   0.53506   1.81515   2.00000   1.29477  -1.71371  -0.74028   1.95324   0.10828  -1.98828   0.53506   1.81515  -1.12237  -1.45199   1.59219   0.93682  -1.89531  -0.32356  
+  10   2.00000   1.29477  -0.32356  -1.71371  -1.89531  -0.74028   0.93682   1.95324   1.59219   0.10828  -1.45199  -1.98828  -1.12237   0.53506   1.81515  -2.00000  -1.29477   1.71371   0.74028  -1.95324  -0.10828   1.98828  -0.53506  -1.81515   1.12237   1.45199  -1.59219  -0.93682   1.89531   0.32356  
+  11   2.00000   0.93682  -1.12237  -1.98828  -0.74028   1.29477   1.95324   0.53506  -1.45199  -1.89531  -0.32356   1.59219   1.81515   0.10828  -1.71371   2.00000   0.93682  -1.98828   1.29477   0.53506  -1.89531   1.59219   0.10828  -1.71371   1.81515  -0.32356  -1.45199   1.95324  -0.74028  -1.12237  
+  12   2.00000   0.93682  -1.12237  -1.98828  -0.74028   1.29477   1.95324   0.53506  -1.45199  -1.89531  -0.32356   1.59219   1.81515   0.10828  -1.71371  -2.00000  -0.93682   1.98828  -1.29477  -0.53506   1.89531  -1.59219  -0.10828   1.71371  -1.81515   0.32356   1.45199  -1.95324   0.74028   1.12237  
+  13   2.00000   0.53506  -1.71371  -1.45199   0.93682   1.95324   0.10828  -1.89531  -1.12237   1.29477   1.81515  -0.32356  -1.98828  -0.74028   1.59219   2.00000   0.53506  -1.45199   1.95324  -1.89531   1.29477  -0.32356  -0.74028   1.59219  -1.98828   1.81515  -1.12237   0.10828   0.93682  -1.71371  
+  14   2.00000   0.53506  -1.71371  -1.45199   0.93682   1.95324   0.10828  -1.89531  -1.12237   1.29477   1.81515  -0.32356  -1.98828  -0.74028   1.59219  -2.00000  -0.53506   1.45199  -1.95324   1.89531  -1.29477   0.32356   0.74028  -1.59219   1.98828  -1.81515   1.12237  -0.10828  -0.93682   1.71371  
+  15   2.00000   0.10828  -1.98828  -0.32356   1.95324   0.53506  -1.89531  -0.74028   1.81515   0.93682  -1.71371  -1.12237   1.59219   1.29477  -1.45199   2.00000   0.10828  -0.32356   0.53506  -0.74028   0.93682  -1.12237   1.29477  -1.45199   1.59219  -1.71371   1.81515  -1.89531   1.95324  -1.98828  
+  16   2.00000   0.10828  -1.98828  -0.32356   1.95324   0.53506  -1.89531  -0.74028   1.81515   0.93682  -1.71371  -1.12237   1.59219   1.29477  -1.45199  -2.00000  -0.10828   0.32356  -0.53506   0.74028  -0.93682   1.12237  -1.29477   1.45199  -1.59219   1.71371  -1.81515   1.89531  -1.95324   1.98828  
+  17   2.00000  -0.32356  -1.89531   0.93682   1.59219  -1.45199  -1.12237   1.81515   0.53506  -1.98828   0.10828   1.95324  -0.74028  -1.71371   1.29477   2.00000  -0.32356   0.93682  -1.45199   1.81515  -1.98828   1.95324  -1.71371   1.29477  -0.74028   0.10828   0.53506  -1.12237   1.59219  -1.89531  
+  18   2.00000  -0.32356  -1.89531   0.93682   1.59219  -1.45199  -1.12237   1.81515   0.53506  -1.98828   0.10828   1.95324  -0.74028  -1.71371   1.29477  -2.00000   0.32356  -0.93682   1.45199  -1.81515   1.98828  -1.95324   1.71371  -1.29477   0.74028  -0.10828  -0.53506   1.12237  -1.59219   1.89531  
+  19   2.00000  -0.74028  -1.45199   1.81515   0.10828  -1.89531   1.29477   0.93682  -1.98828   0.53506   1.59219  -1.71371  -0.32356   1.95324  -1.12237   2.00000  -0.74028   1.81515  -1.89531   0.93682   0.53506  -1.71371   1.95324  -1.12237  -0.32356   1.59219  -1.98828   1.29477   0.10828  -1.45199  
+  20   2.00000  -0.74028  -1.45199   1.81515   0.10828  -1.89531   1.29477   0.93682  -1.98828   0.53506   1.59219  -1.71371  -0.32356   1.95324  -1.12237  -2.00000   0.74028  -1.81515   1.89531  -0.93682  -0.53506   1.71371  -1.95324   1.12237   0.32356  -1.59219   1.98828  -1.29477  -0.10828   1.45199  
+  21   2.00000  -1.12237  -0.74028   1.95324  -1.45199  -0.32356   1.81515  -1.71371   0.10828   1.59219  -1.89531   0.53506   1.29477  -1.98828   0.93682   2.00000  -1.12237   1.95324  -0.32356  -1.71371   1.59219   0.53506  -1.98828   0.93682   1.29477  -1.89531   0.10828   1.81515  -1.45199  -0.74028  
+  22   2.00000  -1.12237  -0.74028   1.95324  -1.45199  -0.32356   1.81515  -1.71371   0.10828   1.59219  -1.89531   0.53506   1.29477  -1.98828   0.93682  -2.00000   1.12237  -1.95324   0.32356   1.71371  -1.59219  -0.53506   1.98828  -0.93682  -1.29477   1.89531  -0.10828  -1.81515   1.45199   0.74028  
+  23   2.00000  -1.45199   0.10828   1.29477  -1.98828   1.59219  -0.32356  -1.12237   1.95324  -1.71371   0.53506   0.93682  -1.89531   1.81515  -0.74028   2.00000  -1.45199   1.29477   1.59219  -1.12237  -1.71371   0.93682   1.81515  -0.74028  -1.89531   0.53506   1.95324  -0.32356  -1.98828   0.10828  
+  24   2.00000  -1.45199   0.10828   1.29477  -1.98828   1.59219  -0.32356  -1.12237   1.95324  -1.71371   0.53506   0.93682  -1.89531   1.81515  -0.74028  -2.00000   1.45199  -1.29477  -1.59219   1.12237   1.71371  -0.93682  -1.81515   0.74028   1.89531  -0.53506  -1.95324   0.32356   1.98828  -0.10828  
+  25   2.00000  -1.71371   0.93682   0.10828  -1.12237   1.81515  -1.98828   1.59219  -0.74028  -0.32356   1.29477  -1.89531   1.95324  -1.45199   0.53506   2.00000  -1.71371   0.10828   1.81515   1.59219  -0.32356  -1.89531  -1.45199   0.53506   1.95324   1.29477  -0.74028  -1.98828  -1.12237   0.93682  
+  26   2.00000  -1.71371   0.93682   0.10828  -1.12237   1.81515  -1.98828   1.59219  -0.74028  -0.32356   1.29477  -1.89531   1.95324  -1.45199   0.53506  -2.00000   1.71371  -0.10828  -1.81515  -1.59219   0.32356   1.89531   1.45199  -0.53506  -1.95324  -1.29477   0.74028   1.98828   1.12237  -0.93682  
+  27   2.00000  -1.89531   1.59219  -1.12237   0.53506   0.10828  -0.74028   1.29477  -1.71371   1.95324  -1.98828   1.81515  -1.45199   0.93682  -0.32356   2.00000  -1.89531  -1.12237   0.10828   1.29477   1.95324   1.81515   0.93682  -0.32356  -1.45199  -1.98828  -1.71371  -0.74028   0.53506   1.59219  
+  28   2.00000  -1.89531   1.59219  -1.12237   0.53506   0.10828  -0.74028   1.29477  -1.71371   1.95324  -1.98828   1.81515  -1.45199   0.93682  -0.32356  -2.00000   1.89531   1.12237  -0.10828  -1.29477  -1.95324  -1.81515  -0.93682   0.32356   1.45199   1.98828   1.71371   0.74028  -0.53506  -1.59219  
+  29   2.00000  -1.98828   1.95324  -1.89531   1.81515  -1.71371   1.59219  -1.45199   1.29477  -1.12237   0.93682  -0.74028   0.53506  -0.32356   0.10828   2.00000  -1.98828  -1.89531  -1.71371  -1.45199  -1.12237  -0.74028  -0.32356   0.10828   0.53506   0.93682   1.29477   1.59219   1.81515   1.95324  
+  30   2.00000  -1.98828   1.95324  -1.89531   1.81515  -1.71371   1.59219  -1.45199   1.29477  -1.12237   0.93682  -0.74028   0.53506  -0.32356   0.10828  -2.00000   1.98828   1.89531   1.71371   1.45199   1.12237   0.74028   0.32356  -0.10828  -0.53506  -0.93682  -1.29477  -1.59219  -1.81515  -1.95324  
+

devel/symmetry/Symmetry/C29v

@@ -0,0 +1,40 @@
+Group	C29v 
+n	16
+
+     	Irred     	Operation
+   1 	 A1         	 E         
+   2 	 A2         	 C29       
+   3 	 E1         	 C29^2     
+   4 	 E2         	 C29^3     
+   5 	 E3         	 C29^4     
+   6 	 E4         	 C29^5     
+   7 	 E5         	 C29^6     
+   8 	 E6         	 C29^7     
+   9 	 E7         	 C29^8     
+  10 	 E8         	 C29^9     
+  11 	 E9         	 C29^10    
+  12 	 E10        	 C29^11    
+  13 	 E11        	 C29^12    
+  14 	 E12        	 C29^13    
+  15 	 E13        	 C29^14    
+  16 	 E14        	 sv        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15        16     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  -1.00000  
+   3   2.00000   1.95324   1.81515   1.59219   1.29477   0.93682   0.53506   0.10828  -0.32356  -0.74028  -1.12237  -1.45199  -1.71371  -1.89531  -1.98828   0.00000  
+   4   2.00000   1.81515   1.29477   0.53506  -0.32356  -1.12237  -1.71371  -1.98828  -1.89531  -1.45199  -0.74028   0.10828   0.93682   1.59219   1.95324   0.00000  
+   5   2.00000   1.59219   0.53506  -0.74028  -1.71371  -1.98828  -1.45199  -0.32356   0.93682   1.81515   1.95324   1.29477   0.10828  -1.12237  -1.89531   0.00000  
+   6   2.00000   1.29477  -0.32356  -1.71371  -1.89531  -0.74028   0.93682   1.95324   1.59219   0.10828  -1.45199  -1.98828  -1.12237   0.53506   1.81515   0.00000  
+   7   2.00000   0.93682  -1.12237  -1.98828  -0.74028   1.29477   1.95324   0.53506  -1.45199  -1.89531  -0.32356   1.59219   1.81515   0.10828  -1.71371   0.00000  
+   8   2.00000   0.53506  -1.71371  -1.45199   0.93682   1.95324   0.10828  -1.89531  -1.12237   1.29477   1.81515  -0.32356  -1.98828  -0.74028   1.59219   0.00000  
+   9   2.00000   0.10828  -1.98828  -0.32356   1.95324   0.53506  -1.89531  -0.74028   1.81515   0.93682  -1.71371  -1.12237   1.59219   1.29477  -1.45199   0.00000  
+  10   2.00000  -0.32356  -1.89531   0.93682   1.59219  -1.45199  -1.12237   1.81515   0.53506  -1.98828   0.10828   1.95324  -0.74028  -1.71371   1.29477   0.00000  
+  11   2.00000  -0.74028  -1.45199   1.81515   0.10828  -1.89531   1.29477   0.93682  -1.98828   0.53506   1.59219  -1.71371  -0.32356   1.95324  -1.12237   0.00000  
+  12   2.00000  -1.12237  -0.74028   1.95324  -1.45199  -0.32356   1.81515  -1.71371   0.10828   1.59219  -1.89531   0.53506   1.29477  -1.98828   0.93682   0.00000  
+  13   2.00000  -1.45199   0.10828   1.29477  -1.98828   1.59219  -0.32356  -1.12237   1.95324  -1.71371   0.53506   0.93682  -1.89531   1.81515  -0.74028   0.00000  
+  14   2.00000  -1.71371   0.93682   0.10828  -1.12237   1.81515  -1.98828   1.59219  -0.74028  -0.32356   1.29477  -1.89531   1.95324  -1.45199   0.53506   0.00000  
+  15   2.00000  -1.89531   1.59219  -1.12237   0.53506   0.10828  -0.74028   1.29477  -1.71371   1.95324  -1.98828   1.81515  -1.45199   0.93682  -0.32356   0.00000  
+  16   2.00000  -1.98828   1.95324  -1.89531   1.81515  -1.71371   1.59219  -1.45199   1.29477  -1.12237   0.93682  -0.74028   0.53506  -0.32356   0.10828   0.00000  
+

devel/symmetry/Symmetry/C2h

@@ -0,0 +1,16 @@
+Group	C2h 
+n	4
+
+     	Irred     	Operation
+   1 	 Ag         	 E         
+   2 	 Bg         	 C2        
+   3 	 Au         	 i         
+   4 	 Bu         	 sh        
+
+Table
+         1         2         3         4      
+   1   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000  -1.00000   1.00000  -1.00000  
+   3   1.00000   1.00000  -1.00000  -1.00000  
+   4   1.00000  -1.00000  -1.00000   1.00000  
+

devel/symmetry/Symmetry/C2v

@@ -0,0 +1,16 @@
+Group	C2v 
+n	4
+
+     	Irred     	Operation
+   1 	 A1         	 E         
+   2 	 A2         	 C2        
+   3 	 B1         	 sv        
+   4 	 B2         	 sd        
+
+Table
+         1         2         3         4      
+   1   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000   1.00000  -1.00000  -1.00000  
+   3   1.00000  -1.00000   1.00000  -1.00000  
+   4   1.00000  -1.00000  -1.00000   1.00000  
+

devel/symmetry/Symmetry/C3

@@ -0,0 +1,12 @@
+Group	C3 
+n	2
+
+     	Irred     	Operation
+   1 	 A          	 E         
+   2 	 E          	 C3        
+
+Table
+         1         2      
+   1   1.00000   1.00000  
+   2   2.00000  -1.00000  
+

devel/symmetry/Symmetry/C30

@@ -0,0 +1,40 @@
+Group	C30 
+n	16
+
+     	Irred     	Operation
+   1 	 A          	 E         
+   2 	 B          	 C30       
+   3 	 E1         	 C15       
+   4 	 E2         	 C10       
+   5 	 E3         	 C15^2     
+   6 	 E4         	 C6        
+   7 	 E5         	 C5        
+   8 	 E6         	 C30^7     
+   9 	 E7         	 C15^4     
+  10 	 E8         	 C10^3     
+  11 	 E9         	 C3        
+  12 	 E10        	 C30^11    
+  13 	 E11        	 C5^2      
+  14 	 E12        	 C30^13    
+  15 	 E13        	 C15^7     
+  16 	 E14        	 C2        
+
+Table
+         1         2         3         4         5         6         7         8         9         10        11        12        13        14        15        16     
+   1   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000  
+   2   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000   1.00000  -1.00000  
+   3   2.00000   1.95630   1.82709   1.61803   1.33826   1.00000   0.61803   0.20906  -0.20906  -0.61803  -1.00000  -1.33826  -1.61803  -1.82709  -1.95630  -2.00000  
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+