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https://gitlab.com/scemama/qp_plugins_scemama.git
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190 lines
8.0 KiB
FortranFixed
190 lines
8.0 KiB
FortranFixed
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BEGIN_PROVIDER [ double precision, sym_transformation_matrices, (3,3,n_irrep) ]
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implicit none
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BEGIN_DOC
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! Transformation matrices for the symmetry operations
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END_DOC
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integer :: iop, iangle, iaxis, iaxis2, l
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double precision :: angle, point_tmp1(3), point_tmp2(3), A(3,3)
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sym_transformation_matrices = 0.d0
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do iop=1,n_irrep
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if (sym_operation(iop) == 'E') then
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sym_transformation_matrices(1,1,iop) = 1.d0
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sym_transformation_matrices(2,2,iop) = 1.d0
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sym_transformation_matrices(3,3,iop) = 1.d0
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else if (sym_operation(iop) == 'i') then
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sym_transformation_matrices(1,1,iop) = -1.d0
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sym_transformation_matrices(2,2,iop) = -1.d0
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sym_transformation_matrices(3,3,iop) = -1.d0
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else if (sym_operation(iop) == 'sh') then
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sym_transformation_matrices(1,1,iop) = 1.d0
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sym_transformation_matrices(2,2,iop) = 1.d0
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sym_transformation_matrices(3,3,iop) = 1.d0
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iaxis = molecule_principal_axis
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sym_transformation_matrices(iaxis,iaxis,iop) = -1.d0
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else if (sym_operation(iop) == 's') then
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sym_transformation_matrices(1,1,iop) = 1.d0
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sym_transformation_matrices(2,2,iop) = 1.d0
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sym_transformation_matrices(3,3,iop) = 1.d0
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iaxis = molecule_principal_axis
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sym_transformation_matrices(iaxis,iaxis,iop) = -1.d0
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else if (sym_operation(iop) == 'sv') then
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sym_transformation_matrices(1,1,iop) = 1.d0
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sym_transformation_matrices(2,2,iop) = 1.d0
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sym_transformation_matrices(3,3,iop) = 1.d0
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iaxis = molecule_ternary_axis
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sym_transformation_matrices(iaxis,iaxis,iop) = -1.d0
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else if (sym_operation(iop) == 'sd') then
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angle = dble(maxval(sym_rotation_axis))
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sym_transformation_matrices(1,1,iop) = 1.d0
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sym_transformation_matrices(2,2,iop) = 1.d0
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sym_transformation_matrices(3,3,iop) = 1.d0
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iaxis = molecule_principal_axis
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iaxis2 = molecule_secondary_axis
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call sym_apply_rotation(-angle,iaxis,sym_transformation_matrices(1,1,iop),point_tmp1)
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call sym_apply_reflexion(iaxis2,point_tmp1,point_tmp2)
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call sym_apply_rotation(angle,iaxis,point_tmp2,sym_transformation_matrices(1,1,iop))
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call sym_apply_rotation(-angle,iaxis,sym_transformation_matrices(1,2,iop),point_tmp1)
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call sym_apply_reflexion(iaxis2,point_tmp1,point_tmp2)
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call sym_apply_rotation(angle,iaxis,point_tmp2,sym_transformation_matrices(1,2,iop))
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call sym_apply_rotation(-angle,iaxis,sym_transformation_matrices(1,3,iop),point_tmp1)
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call sym_apply_reflexion(iaxis2,point_tmp1,point_tmp2)
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call sym_apply_rotation(angle,iaxis,point_tmp2,sym_transformation_matrices(1,3,iop))
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else if (sym_operation(iop) == 'C2''') then
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angle = 2.d0
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sym_transformation_matrices(1,1,iop) = 1.d0
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sym_transformation_matrices(2,2,iop) = 1.d0
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sym_transformation_matrices(3,3,iop) = 1.d0
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iaxis = molecule_secondary_axis
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call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,1,iop),point_tmp1)
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sym_transformation_matrices(1:3,1,iop) = point_tmp1(1:3)
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call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,2,iop),point_tmp1)
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sym_transformation_matrices(1:3,2,iop) = point_tmp1(1:3)
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call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,3,iop),point_tmp1)
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sym_transformation_matrices(1:3,3,iop) = point_tmp1(1:3)
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else if (sym_operation(iop) == 'C2"') then
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angle = 2.d0
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sym_transformation_matrices(1,1,iop) = 1.d0
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sym_transformation_matrices(2,2,iop) = 1.d0
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sym_transformation_matrices(3,3,iop) = 1.d0
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iaxis = molecule_ternary_axis
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call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,1,iop),point_tmp1)
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sym_transformation_matrices(1:3,1,iop) = point_tmp1(1:3)
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call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,2,iop),point_tmp1)
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sym_transformation_matrices(1:3,2,iop) = point_tmp1(1:3)
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call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,3,iop),point_tmp1)
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sym_transformation_matrices(1:3,3,iop) = point_tmp1(1:3)
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else
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do l=2,len(sym_operation(iop))
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if (sym_operation(iop)(l:l) == '^') exit
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enddo
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read(sym_operation(iop)(2:l-1), *) iangle
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if (l == len(sym_operation(iop))+1) then
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l=1
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else
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read(sym_operation(iop)(l+1:), *, err=10, end=10) l
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10 continue
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endif
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angle = dble(iangle)/(dble(l))
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if (sym_operation(iop)(1:1) == 'C') then
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sym_transformation_matrices(1,1,iop) = 1.d0
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sym_transformation_matrices(2,2,iop) = 1.d0
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sym_transformation_matrices(3,3,iop) = 1.d0
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iaxis = molecule_principal_axis
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call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,1,iop),point_tmp1)
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sym_transformation_matrices(1:3,1,iop) = point_tmp1(1:3)
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call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,2,iop),point_tmp1)
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sym_transformation_matrices(1:3,2,iop) = point_tmp1(1:3)
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call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,3,iop),point_tmp1)
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sym_transformation_matrices(1:3,3,iop) = point_tmp1(1:3)
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else if (sym_operation(iop)(1:1) == 'S') then
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sym_transformation_matrices(1,1,iop) = 1.d0
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sym_transformation_matrices(2,2,iop) = 1.d0
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sym_transformation_matrices(3,3,iop) = 1.d0
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iaxis = molecule_principal_axis
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call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,1,iop),point_tmp1)
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call sym_apply_reflexion(iaxis,point_tmp1,point_tmp2)
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sym_transformation_matrices(1:3,1,iop) = point_tmp2(1:3)
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call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,2,iop),point_tmp1)
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call sym_apply_reflexion(iaxis,point_tmp1,point_tmp2)
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sym_transformation_matrices(1:3,2,iop) = point_tmp2(1:3)
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call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,3,iop),point_tmp1)
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call sym_apply_reflexion(iaxis,point_tmp1,point_tmp2)
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sym_transformation_matrices(1:3,3,iop) = point_tmp2(1:3)
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endif
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endif
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_symm, (ao_num,ao_num,n_irrep) ]
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implicit none
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BEGIN_DOC
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! <chi_i|O|chi_j> where O is a symmetry operation
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END_DOC
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double precision, allocatable :: sym_points(:,:), ref_points(:,:)
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double precision, allocatable :: val(:,:,:)
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integer :: iangle, n_sym_points
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integer :: iop, i,j,k
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n_sym_points = 100000*n_irrep
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double precision :: f
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allocate(val(n_sym_points,ao_num,2), sym_points(3,n_sym_points), ref_points(3,n_sym_points))
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call generate_sym_coord(n_sym_points,ref_points)
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! <r | chi_i>
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call compute_sym_ao_values(ref_points, n_sym_points, val(1,1,1))
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! <chi_i | O | r>
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f = 1.d0/(dble(n_sym_points))
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do iop=1,n_irrep
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call dgemm('N','N',3,n_sym_points,3,1.d0,sym_transformation_matrices(1,1,iop), &
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size(sym_transformation_matrices,1),&
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ref_points,size(ref_points,1),0.d0,sym_points,size(sym_points,1))
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call compute_sym_ao_values(sym_points, n_sym_points, val(1,1,2))
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do i=1,ao_num
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do j=1,i
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ao_symm(i,j,iop) = 0.d0
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do k=1,n_sym_points
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ao_symm(i,j,iop) = ao_symm(i,j,iop) + val(k,i,1)*val(k,j,2)
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enddo
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ao_symm(i,j,iop) = ao_symm(i,j,iop) * f
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enddo
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enddo
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enddo
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do iop=2,n_irrep
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do i=1,ao_num
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do j=1,i
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f = 1.d0/dsqrt(ao_symm(i,i,1)*ao_symm(j,j,1))
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ao_symm(i,j,iop) = ao_symm(i,j,iop)*f
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ao_symm(j,i,iop) = ao_symm(i,j,iop)
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enddo
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enddo
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enddo
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do i=1,ao_num
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do j=1,i-1
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f = 1.d0/dsqrt(ao_symm(i,i,1)*ao_symm(j,j,1))
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ao_symm(i,j,1) = ao_symm(i,j,1)*f
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ao_symm(j,i,1) = ao_symm(i,j,1)
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enddo
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enddo
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do i=1,ao_num
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ao_symm(i,i,1) = 1.d0
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_symm, (mo_tot_num,mo_tot_num,n_irrep) ]
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implicit none
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BEGIN_DOC
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! <i|O|j> where O is a symmetry operation
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END_DOC
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integer :: iop
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do iop=1,n_irrep
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call ao_to_mo(ao_symm(1,1,iop),size(ao_symm,1),mo_symm(1,1,iop),size(mo_symm,1))
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enddo
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END_PROVIDER
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