mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-06-02 03:15:25 +02:00
Merge branch 'master' into 'master'
Dressing works See merge request AbdAmmar/qp_plugins_scemama!1
This commit is contained in:
Abdallah Ammar
commit
232b8bdb70
|
|
@ -10,22 +10,66 @@ 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
|
||||
type: logical
|
||||
doc: If |true|, the CASSCF will try to follow the guess CI vector and orbitals
|
||||
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
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||||
interface: ezfio,provider,ocaml
|
||||
default: 0.005
|
||||
|
||||
|
||||
[fast_2rdm]
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||||
type: logical
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||||
doc: If true, the two-rdm are computed with a fast algo
|
||||
interface: ezfio,provider,ocaml
|
||||
default: True
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||||
|
||||
[criterion_casscf]
|
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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]
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||||
type: Threshold
|
||||
doc: Minimum value of the pt2_max parameter for the CIPSI in the CASSCF iterations.
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||||
interface: ezfio,provider,ocaml
|
||||
default: 1.e-04
|
||||
|
||||
[n_big_act_orb]
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type: integer
|
||||
doc: Number of active orbitals from which the active space is considered as large, and therefore pt2_min_casscf is activated.
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||||
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
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||||
default: True
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||||
|
|
|
|||
|
|
@ -2,3 +2,4 @@ cipsi
|
|||
selectors_full
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generators_cas
|
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two_body_rdm
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dav_general_mat
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||||
|
|
|
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1
devel/casscf/TODO
Normal file
1
devel/casscf/TODO
Normal file
|
|
@ -0,0 +1 @@
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it recomputes the gradients and hessian also with only one determinant, useless and confusing
|
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|
|
@ -4,17 +4,19 @@ program casscf
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! TODO : Put the documentation of the program here
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END_DOC
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call reorder_orbitals_for_casscf
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no_vvvv_integrals = .True.
|
||||
touch no_vvvv_integrals
|
||||
pt2_max = 0.02
|
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SOFT_TOUCH no_vvvv_integrals pt2_max
|
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! no_vvvv_integrals = .True.
|
||||
! touch no_vvvv_integrals
|
||||
n_det_max_full = 500
|
||||
touch n_det_max_full
|
||||
pt2_relative_error = 0.02
|
||||
touch pt2_relative_error
|
||||
call run_stochastic_cipsi
|
||||
call run
|
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end
|
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|
||||
subroutine run
|
||||
implicit none
|
||||
double precision :: energy_old, energy
|
||||
double precision :: energy_old, energy, pt2_max_before, ept2_before,delta_E
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logical :: converged,state_following_casscf_save
|
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integer :: iteration
|
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converged = .False.
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|
|
@ -25,34 +27,79 @@ subroutine run
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state_following_casscf_save = state_following_casscf
|
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state_following_casscf = .True.
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touch state_following_casscf
|
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ept2_before = 0.d0
|
||||
if(adaptive_pt2_max)then
|
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pt2_max = 0.005
|
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SOFT_TOUCH pt2_max
|
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endif
|
||||
do while (.not.converged)
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call run_stochastic_cipsi
|
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energy_old = energy
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energy = eone+etwo+ecore
|
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pt2_max_before = pt2_max
|
||||
|
||||
call write_time(6)
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||||
call write_int(6,iteration,'CAS-SCF iteration')
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call write_double(6,energy,'CAS-SCF energy')
|
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call write_double(6,energy_improvement, 'Predicted energy improvement')
|
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call write_int(6,iteration,'CAS-SCF iteration = ')
|
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call write_double(6,energy,'CAS-SCF energy = ')
|
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if(n_states == 1)then
|
||||
double precision :: E_PT2, PT2
|
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call ezfio_get_casscf_energy_pt2(E_PT2)
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call ezfio_get_casscf_energy(PT2)
|
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PT2 -= E_PT2
|
||||
call write_double(6,E_PT2,'E + PT2 energy = ')
|
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call write_double(6,PT2,' PT2 = ')
|
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call write_double(6,pt2_max,' PT2_MAX = ')
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||||
endif
|
||||
|
||||
converged = dabs(energy_improvement) < thresh_scf
|
||||
pt2_max = dabs(energy_improvement / pt2_relative_error)
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print*,''
|
||||
call write_double(6,norm_grad_vec2,'Norm of gradients = ')
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call write_double(6,norm_grad_vec2_tab(1), ' Core-active gradients = ')
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call write_double(6,norm_grad_vec2_tab(2), ' Core-virtual gradients = ')
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call write_double(6,norm_grad_vec2_tab(3), ' Active-virtual gradients = ')
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||||
print*,''
|
||||
call write_double(6,energy_improvement, 'Predicted energy improvement = ')
|
||||
|
||||
if(criterion_casscf == "energy")then
|
||||
converged = dabs(energy_improvement) < thresh_scf
|
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else if (criterion_casscf == "gradients")then
|
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converged = norm_grad_vec2 < thresh_scf
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else if (criterion_casscf == "e_pt2")then
|
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delta_E = dabs(E_PT2 - ept2_before)
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converged = dabs(delta_E) < thresh_casscf
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||||
endif
|
||||
ept2_before = E_PT2
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if(adaptive_pt2_max)then
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pt2_max = dabs(energy_improvement / (pt2_relative_error))
|
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pt2_max = min(pt2_max, pt2_max_before)
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if(n_act_orb.ge.n_big_act_orb)then
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pt2_max = max(pt2_max,pt2_min_casscf)
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||||
endif
|
||||
endif
|
||||
print*,''
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||||
call write_double(6,pt2_max, 'PT2_MAX for next iteration = ')
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||||
|
||||
mo_coef = NewOrbs
|
||||
mo_occ = occnum
|
||||
mo_occ = occnum
|
||||
call save_mos
|
||||
iteration += 1
|
||||
N_det = max(N_det/2 ,N_states)
|
||||
psi_det = psi_det_sorted
|
||||
psi_coef = psi_coef_sorted
|
||||
read_wf = .True.
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||||
call clear_mo_map
|
||||
SOFT_TOUCH mo_coef N_det pt2_max psi_det psi_coef
|
||||
if(iteration .gt. 3)then
|
||||
state_following_casscf = state_following_casscf_save
|
||||
touch state_following_casscf
|
||||
if(.not.converged)then
|
||||
iteration += 1
|
||||
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 psi_det psi_coef
|
||||
if(adaptive_pt2_max)then
|
||||
SOFT_TOUCH pt2_max
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||||
endif
|
||||
if(iteration .gt. 3)then
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||||
state_following_casscf = state_following_casscf_save
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||||
soft_touch state_following_casscf
|
||||
endif
|
||||
endif
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||||
|
||||
enddo
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||||
|
||||
end
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||||
|
||||
|
||||
|
|
|
|||
45
devel/casscf/dav_sx_mat.irp.f
Normal file
45
devel/casscf/dav_sx_mat.irp.f
Normal file
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|
@ -0,0 +1,45 @@
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|||
|
||||
|
||||
subroutine davidson_diag_sx_mat(N_st, u_in, energies)
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||||
implicit none
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||||
integer, intent(in) :: N_st
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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(:)
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||||
double precision, allocatable :: H_jj(:)
|
||||
logical :: converged
|
||||
N_st_diag_in = n_states_diag
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||||
provide SXmatrix
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||||
sze = nMonoEx+1
|
||||
dim_in = sze
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||||
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)
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||||
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)
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||||
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
|
||||
|
|
@ -47,17 +47,21 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
|
|||
endif
|
||||
|
||||
P0tuvx= 0.d0
|
||||
do istate=1,N_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
|
||||
! 1 1 2 2 1 2 1 2
|
||||
P0tuvx(t,u,v,x) = state_av_act_2_rdm_spin_trace_mo(t,v,u,x)
|
||||
enddo
|
||||
enddo
|
||||
if(fast_2rdm)then
|
||||
do istate=1,N_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
|
||||
! 1 1 2 2 1 2 1 2
|
||||
P0tuvx(t,u,v,x) = state_av_act_2_rdm_spin_trace_mo(t,v,u,x)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
P0tuvx = P0tuvx_peter
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
|
|
|||
150
devel/casscf/densities_peter.irp.f
Normal file
150
devel/casscf/densities_peter.irp.f
Normal file
|
|
@ -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
|
||||
|
|
@ -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)
|
||||
write(6,*)
|
||||
write(6,*) ' Norm of the orbital gradient (via D, P and integrals): ', norm_grad
|
||||
write(6,*)
|
||||
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_vec2
|
||||
write(6,*)
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
310
devel/casscf/hessian_old.irp.f
Normal file
310
devel/casscf/hessian_old.irp.f
Normal file
|
|
@ -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
|
||||
|
||||
|
|
@ -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
|
||||
|
||||
do i=1,nMonoEx
|
||||
do j=1,nMonoEx
|
||||
SXmatrix(i+1,j+1)=hessmat2(i,j)
|
||||
SXmatrix(j+1,i+1)=hessmat2(i,j)
|
||||
end do
|
||||
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)=hessmat(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
|
||||
call lapack_diag(SXeigenval,SXeigenvec,SXmatrix,nMonoEx+1,nMonoEx+1)
|
||||
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
|
||||
best_overlap_casscf=abs(SXeigenvec(1,i))
|
||||
if (dabs(SXeigenvec(1,i)).gt.best_overlap_casscf) then
|
||||
best_overlap_casscf=dabs(SXeigenvec(1,i))
|
||||
best_vector_ovrlp_casscf = i
|
||||
end if
|
||||
end if
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
6
devel/dmc_dress/EZFIO.cfg
Normal file
6
devel/dmc_dress/EZFIO.cfg
Normal file
|
|
@ -0,0 +1,6 @@
|
|||
[dmc_delta_h]
|
||||
type: double precision
|
||||
doc: Dressing matrix obtained from DMC
|
||||
size: (determinants.n_det)
|
||||
interface: ezfio, provider
|
||||
|
||||
3
devel/dmc_dress/NEED
Normal file
3
devel/dmc_dress/NEED
Normal file
|
|
@ -0,0 +1,3 @@
|
|||
selectors_full
|
||||
generators_full
|
||||
davidson_dressed
|
||||
4
devel/dmc_dress/README.rst
Normal file
4
devel/dmc_dress/README.rst
Normal file
|
|
@ -0,0 +1,4 @@
|
|||
=========
|
||||
dmc_dress
|
||||
=========
|
||||
|
||||
36
devel/dmc_dress/dmc_dress.irp.f
Normal file
36
devel/dmc_dress/dmc_dress.irp.f
Normal file
|
|
@ -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
|
||||
40
devel/dmc_dress/dress.py
Executable file
40
devel/dmc_dress/dress.py
Executable file
|
|
@ -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)
|
||||
33
devel/dmc_dress/dressing_vector.irp.f
Normal file
33
devel/dmc_dress/dressing_vector.irp.f
Normal file
|
|
@ -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
|
||||
|
||||
|
||||
|
||||
6
devel/fci_complete/EZFIO.cfg
Normal file
6
devel/fci_complete/EZFIO.cfg
Normal file
|
|
@ -0,0 +1,6 @@
|
|||
[energy]
|
||||
type: double precision
|
||||
doc: Calculated Selected |FCI| energy
|
||||
interface: ezfio
|
||||
size: (determinants.n_states)
|
||||
|
||||
3
devel/fci_complete/NEED
Normal file
3
devel/fci_complete/NEED
Normal file
|
|
@ -0,0 +1,3 @@
|
|||
davidson_undressed
|
||||
hartree_fock
|
||||
determinants
|
||||
4
devel/fci_complete/README.rst
Normal file
4
devel/fci_complete/README.rst
Normal file
|
|
@ -0,0 +1,4 @@
|
|||
===
|
||||
mpn
|
||||
===
|
||||
|
||||
8
devel/fci_complete/fci_complete.irp.f
Normal file
8
devel/fci_complete/fci_complete.irp.f
Normal file
|
|
@ -0,0 +1,8 @@
|
|||
program fci_complete
|
||||
|
||||
call generate_fci_space
|
||||
call diagonalize_ci
|
||||
|
||||
end
|
||||
|
||||
|
||||
85
devel/fci_complete/generate_fci.irp.f
Normal file
85
devel/fci_complete/generate_fci.irp.f
Normal file
|
|
@ -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
|
||||
|
||||
|
|
@ -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
|
||||
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
@ -24,19 +21,20 @@ program e_curve
|
|||
norm_sort(i) = det_alpha_norm(i)
|
||||
iorder(i) = i
|
||||
enddo
|
||||
|
||||
|
||||
do i=1,n_det_beta_unique
|
||||
norm_sort(i+n_det_alpha_unique) = det_beta_norm(i)
|
||||
iorder(i+n_det_alpha_unique) = -i
|
||||
enddo
|
||||
|
||||
|
||||
call dsort(norm_sort(1),iorder(1),nab)
|
||||
|
||||
if (.not.read_wf) then
|
||||
stop 'Please set read_wf to true'
|
||||
endif
|
||||
|
||||
PROVIDE psi_bilinear_matrix_values nuclear_repulsion
|
||||
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)
|
||||
v_t = 0.d0
|
||||
s_t = 0.d0
|
||||
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)
|
||||
do k=1,N_states
|
||||
psi_coef(1:N_det,k) = psi_bilinear_matrix_values(1:N_det,k)
|
||||
call dset_order(psi_coef(1,k),psi_bilinear_matrix_order_reverse,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, &
|
||||
dble( elec_alpha_num**3 + elec_alpha_num**2 * (nab-1) ) / &
|
||||
dble( elec_alpha_num**3 + elec_alpha_num**2 * (j-1)), norm, E
|
||||
|
||||
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
|
||||
|
||||
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 *, '=========================================================='
|
||||
|
|
|
|||
75
devel/qmcchem/qmc_e_curve2.irp.f
Normal file
75
devel/qmcchem/qmc_e_curve2.irp.f
Normal file
|
|
@ -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
|
||||
|
||||
13
devel/svdwf/ab_products.irp.f
Normal file
13
devel/svdwf/ab_products.irp.f
Normal file
|
|
@ -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
|
||||
465
devel/svdwf/buildpsi_diagSVDit_modif_v2.irp.f
Normal file
465
devel/svdwf/buildpsi_diagSVDit_modif_v2.irp.f
Normal file
|
|
@ -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
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -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)
|
||||
|
|
|
|||
1
devel/symmetry/NEED
Normal file
1
devel/symmetry/NEED
Normal file
|
|
@ -0,0 +1 @@
|
|||
Bitmask Nuclei Determinants
|
||||
12
devel/symmetry/README.rst
Normal file
12
devel/symmetry/README.rst
Normal file
|
|
@ -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.
|
||||
28
devel/symmetry/Symmetry.main.irp.f
Normal file
28
devel/symmetry/Symmetry.main.irp.f
Normal file
|
|
@ -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
|
||||
10
devel/symmetry/Symmetry/C1
Normal file
10
devel/symmetry/Symmetry/C1
Normal file
|
|
@ -0,0 +1,10 @@
|
|||
Group C1
|
||||
n 1
|
||||
|
||||
Irred Operation
|
||||
1 A E
|
||||
|
||||
Table
|
||||
1
|
||||
1 1.00000
|
||||
|
||||
20
devel/symmetry/Symmetry/C10
Normal file
20
devel/symmetry/Symmetry/C10
Normal file
|
|
@ -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
|
||||
|
||||
32
devel/symmetry/Symmetry/C10h
Normal file
32
devel/symmetry/Symmetry/C10h
Normal file
|
|
@ -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
|
||||
|
||||
24
devel/symmetry/Symmetry/C10v
Normal file
24
devel/symmetry/Symmetry/C10v
Normal file
|
|
@ -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
|
||||
|
||||
20
devel/symmetry/Symmetry/C11
Normal file
20
devel/symmetry/Symmetry/C11
Normal file
|
|
@ -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
|
||||
|
||||
32
devel/symmetry/Symmetry/C11h
Normal file
32
devel/symmetry/Symmetry/C11h
Normal file
|
|
@ -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
|
||||
|
||||
22
devel/symmetry/Symmetry/C11v
Normal file
22
devel/symmetry/Symmetry/C11v
Normal file
|
|
@ -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
|
||||
|
||||
22
devel/symmetry/Symmetry/C12
Normal file
22
devel/symmetry/Symmetry/C12
Normal file
|
|
@ -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
|
||||
|
||||
36
devel/symmetry/Symmetry/C12h
Normal file
36
devel/symmetry/Symmetry/C12h
Normal file
|
|
@ -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
|
||||
|
||||
26
devel/symmetry/Symmetry/C12v
Normal file
26
devel/symmetry/Symmetry/C12v
Normal file
|
|
@ -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
|
||||
|
||||
22
devel/symmetry/Symmetry/C13
Normal file
22
devel/symmetry/Symmetry/C13
Normal file
|
|
@ -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
|
||||
|
||||
36
devel/symmetry/Symmetry/C13h
Normal file
36
devel/symmetry/Symmetry/C13h
Normal file
|
|
@ -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
|
||||
|
||||
24
devel/symmetry/Symmetry/C13v
Normal file
24
devel/symmetry/Symmetry/C13v
Normal file
|
|
@ -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
|
||||
|
||||
24
devel/symmetry/Symmetry/C14
Normal file
24
devel/symmetry/Symmetry/C14
Normal file
|
|
@ -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
|
||||
|
||||
40
devel/symmetry/Symmetry/C14h
Normal file
40
devel/symmetry/Symmetry/C14h
Normal file
|
|
@ -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
|
||||
|
||||
28
devel/symmetry/Symmetry/C14v
Normal file
28
devel/symmetry/Symmetry/C14v
Normal file
|
|
@ -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
|
||||
|
||||
24
devel/symmetry/Symmetry/C15
Normal file
24
devel/symmetry/Symmetry/C15
Normal file
|
|
@ -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
|
||||
|
||||
40
devel/symmetry/Symmetry/C15h
Normal file
40
devel/symmetry/Symmetry/C15h
Normal file
|
|
@ -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
|
||||
|
||||
26
devel/symmetry/Symmetry/C15v
Normal file
26
devel/symmetry/Symmetry/C15v
Normal file
|
|
@ -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
|
||||
|
||||
26
devel/symmetry/Symmetry/C16
Normal file
26
devel/symmetry/Symmetry/C16
Normal file
|
|
@ -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
|
||||
|
||||
44
devel/symmetry/Symmetry/C16h
Normal file
44
devel/symmetry/Symmetry/C16h
Normal file
|
|
@ -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
|
||||
|
||||
30
devel/symmetry/Symmetry/C16v
Normal file
30
devel/symmetry/Symmetry/C16v
Normal file
|
|
@ -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
|
||||
|
||||
26
devel/symmetry/Symmetry/C17
Normal file
26
devel/symmetry/Symmetry/C17
Normal file
|
|
@ -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
|
||||
|
||||
44
devel/symmetry/Symmetry/C17h
Normal file
44
devel/symmetry/Symmetry/C17h
Normal file
|
|
@ -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
|
||||
|
||||
28
devel/symmetry/Symmetry/C17v
Normal file
28
devel/symmetry/Symmetry/C17v
Normal file
|
|
@ -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
|
||||
|
||||
28
devel/symmetry/Symmetry/C18
Normal file
28
devel/symmetry/Symmetry/C18
Normal file
|
|
@ -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
|
||||
|
||||
48
devel/symmetry/Symmetry/C18h
Normal file
48
devel/symmetry/Symmetry/C18h
Normal file
|
|
@ -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
|
||||
|
||||
32
devel/symmetry/Symmetry/C18v
Normal file
32
devel/symmetry/Symmetry/C18v
Normal file
|
|
@ -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
|
||||
|
||||
28
devel/symmetry/Symmetry/C19
Normal file
28
devel/symmetry/Symmetry/C19
Normal file
|
|
@ -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
|
||||
|
||||
48
devel/symmetry/Symmetry/C19h
Normal file
48
devel/symmetry/Symmetry/C19h
Normal file
|
|
@ -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
|
||||
|
||||
30
devel/symmetry/Symmetry/C19v
Normal file
30
devel/symmetry/Symmetry/C19v
Normal file
|
|
@ -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
|
||||
|
||||
12
devel/symmetry/Symmetry/C1h
Normal file
12
devel/symmetry/Symmetry/C1h
Normal file
|
|
@ -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
|
||||
|
||||
12
devel/symmetry/Symmetry/C1v
Normal file
12
devel/symmetry/Symmetry/C1v
Normal file
|
|
@ -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
|
||||
|
||||
12
devel/symmetry/Symmetry/C2
Normal file
12
devel/symmetry/Symmetry/C2
Normal file
|
|
@ -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
|
||||
|
||||
30
devel/symmetry/Symmetry/C20
Normal file
30
devel/symmetry/Symmetry/C20
Normal file
|
|
@ -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
|
||||
|
||||
52
devel/symmetry/Symmetry/C20h
Normal file
52
devel/symmetry/Symmetry/C20h
Normal file
|
|
@ -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
|
||||
|
||||
34
devel/symmetry/Symmetry/C20v
Normal file
34
devel/symmetry/Symmetry/C20v
Normal file
|
|
@ -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
|
||||
|
||||
30
devel/symmetry/Symmetry/C21
Normal file
30
devel/symmetry/Symmetry/C21
Normal file
|
|
@ -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
|
||||
|
||||
52
devel/symmetry/Symmetry/C21h
Normal file
52
devel/symmetry/Symmetry/C21h
Normal file
|
|
@ -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
|
||||
|
||||
32
devel/symmetry/Symmetry/C21v
Normal file
32
devel/symmetry/Symmetry/C21v
Normal file
|
|
@ -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
|
||||
|
||||
32
devel/symmetry/Symmetry/C22
Normal file
32
devel/symmetry/Symmetry/C22
Normal file
|
|
@ -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
|
||||
|
||||
56
devel/symmetry/Symmetry/C22h
Normal file
56
devel/symmetry/Symmetry/C22h
Normal file
|
|
@ -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
|
||||
|
||||
36
devel/symmetry/Symmetry/C22v
Normal file
36
devel/symmetry/Symmetry/C22v
Normal file
|
|
@ -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
|
||||
|
||||
32
devel/symmetry/Symmetry/C23
Normal file
32
devel/symmetry/Symmetry/C23
Normal file
|
|
@ -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
|
||||
|
||||
56
devel/symmetry/Symmetry/C23h
Normal file
56
devel/symmetry/Symmetry/C23h
Normal file
|
|
@ -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
|
||||
|
||||
34
devel/symmetry/Symmetry/C23v
Normal file
34
devel/symmetry/Symmetry/C23v
Normal file
|
|
@ -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
|
||||
|
||||
34
devel/symmetry/Symmetry/C24
Normal file
34
devel/symmetry/Symmetry/C24
Normal file
|
|
@ -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
|
||||
|
||||
60
devel/symmetry/Symmetry/C24h
Normal file
60
devel/symmetry/Symmetry/C24h
Normal file
|
|
@ -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
|
||||
|
||||
38
devel/symmetry/Symmetry/C24v
Normal file
38
devel/symmetry/Symmetry/C24v
Normal file
|
|
@ -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
|
||||
|
||||
34
devel/symmetry/Symmetry/C25
Normal file
34
devel/symmetry/Symmetry/C25
Normal file
|
|
@ -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
|
||||
|
||||
60
devel/symmetry/Symmetry/C25h
Normal file
60
devel/symmetry/Symmetry/C25h
Normal file
|
|
@ -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
|
||||
|
||||
36
devel/symmetry/Symmetry/C25v
Normal file
36
devel/symmetry/Symmetry/C25v
Normal file
|
|
@ -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
|
||||
|
||||
36
devel/symmetry/Symmetry/C26
Normal file
36
devel/symmetry/Symmetry/C26
Normal file
|
|
@ -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
|
||||
|
||||
64
devel/symmetry/Symmetry/C26h
Normal file
64
devel/symmetry/Symmetry/C26h
Normal file
|
|
@ -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
|
||||
|
||||
40
devel/symmetry/Symmetry/C26v
Normal file
40
devel/symmetry/Symmetry/C26v
Normal file
|
|
@ -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
|
||||
|
||||
36
devel/symmetry/Symmetry/C27
Normal file
36
devel/symmetry/Symmetry/C27
Normal file
|
|
@ -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
|
||||
|
||||
64
devel/symmetry/Symmetry/C27h
Normal file
64
devel/symmetry/Symmetry/C27h
Normal file
|
|
@ -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
|
||||
|
||||
38
devel/symmetry/Symmetry/C27v
Normal file
38
devel/symmetry/Symmetry/C27v
Normal file
|
|
@ -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
|
||||
|
||||
38
devel/symmetry/Symmetry/C28
Normal file
38
devel/symmetry/Symmetry/C28
Normal file
|
|
@ -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
|
||||
|
||||
68
devel/symmetry/Symmetry/C28h
Normal file
68
devel/symmetry/Symmetry/C28h
Normal file
|
|
@ -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
|
||||
|
||||
42
devel/symmetry/Symmetry/C28v
Normal file
42
devel/symmetry/Symmetry/C28v
Normal file
|
|
@ -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
|
||||
|
||||
38
devel/symmetry/Symmetry/C29
Normal file
38
devel/symmetry/Symmetry/C29
Normal file
|
|
@ -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
|
||||
|
||||
68
devel/symmetry/Symmetry/C29h
Normal file
68
devel/symmetry/Symmetry/C29h
Normal file
|
|
@ -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
|
||||
|
||||
40
devel/symmetry/Symmetry/C29v
Normal file
40
devel/symmetry/Symmetry/C29v
Normal file
|
|
@ -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
|
||||
|
||||
16
devel/symmetry/Symmetry/C2h
Normal file
16
devel/symmetry/Symmetry/C2h
Normal file
|
|
@ -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
|
||||
|
||||
16
devel/symmetry/Symmetry/C2v
Normal file
16
devel/symmetry/Symmetry/C2v
Normal file
|
|
@ -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
|
||||
|
||||
12
devel/symmetry/Symmetry/C3
Normal file
12
devel/symmetry/Symmetry/C3
Normal file
|
|
@ -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
|
||||
|
||||
40
devel/symmetry/Symmetry/C30
Normal file
40
devel/symmetry/Symmetry/C30
Normal file
|
|
@ -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
|
||||
4 2.00000 1.82709 1.33826 0.61803 -0.20906 -1.00000 -1.61803 -1.95630 -1.95630 -1.61803 -1.00000 -0.20906 0.61803 1.33826 1.82709 2.00000
|
||||
5 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 -0.61803 -1.61803 -2.00000
|
||||
6 2.00000 1.33826 -0.20906 -1.61803 -1.95630 -1.00000 0.61803 1.82709 1.82709 0.61803 -1.00000 -1.95630 -1.61803 -0.20906 1.33826 2.00000
|
||||
7 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 -1.00000 -2.00000
|
||||
8 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 -1.61803 0.61803 2.00000
|
||||
9 2.00000 0.20906 -1.95630 -0.61803 1.82709 1.00000 -1.61803 -1.33826 1.33826 1.61803 -1.00000 -1.82709 0.61803 1.95630 -0.20906 -2.00000
|
||||
10 2.00000 -0.20906 -1.95630 0.61803 1.82709 -1.00000 -1.61803 1.33826 1.33826 -1.61803 -1.00000 1.82709 0.61803 -1.95630 -0.20906 2.00000
|
||||
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 1.61803 0.61803 -2.00000
|
||||
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 -1.00000 -1.00000 2.00000
|
||||
13 2.00000 -1.33826 -0.20906 1.61803 -1.95630 1.00000 0.61803 -1.82709 1.82709 -0.61803 -1.00000 1.95630 -1.61803 0.20906 1.33826 -2.00000
|
||||
14 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 0.61803 -1.61803 2.00000
|
||||
15 2.00000 -1.82709 1.33826 -0.61803 -0.20906 1.00000 -1.61803 1.95630 -1.95630 1.61803 -1.00000 0.20906 0.61803 -1.33826 1.82709 -2.00000
|
||||
16 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
|
||||
|
||||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user