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122 lines
4.2 KiB
Fortran
122 lines
4.2 KiB
Fortran
!todo: add kpts
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BEGIN_PROVIDER [ complex*16, ao_cart_to_sphe_coef_complex, (ao_num,ao_cart_to_sphe_num) ]
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implicit none
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BEGIN_DOC
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! complex version of ao_cart_to_sphe_coef
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END_DOC
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call zlacp2('A',ao_num,ao_cart_to_sphe_num, &
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ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1), &
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ao_cart_to_sphe_coef_complex,size(ao_cart_to_sphe_coef_complex,1))
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, ao_cart_to_sphe_overlap_complex, (ao_cart_to_sphe_num,ao_cart_to_sphe_num) ]
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implicit none
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BEGIN_DOC
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! AO overlap matrix in the spherical basis set
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END_DOC
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complex*16, allocatable :: S(:,:)
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allocate (S(ao_cart_to_sphe_num,ao_num))
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call zgemm('T','N',ao_cart_to_sphe_num,ao_num,ao_num, (1.d0,0.d0), &
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ao_cart_to_sphe_coef_complex,size(ao_cart_to_sphe_coef_complex,1), &
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ao_overlap_complex,size(ao_overlap_complex,1), (0.d0,0.d0), &
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S, size(S,1))
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call zgemm('N','N',ao_cart_to_sphe_num,ao_cart_to_sphe_num,ao_num, (1.d0,0.d0), &
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S, size(S,1), &
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ao_cart_to_sphe_coef_complex,size(ao_cart_to_sphe_coef_complex,1), (0.d0,0.d0), &
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ao_cart_to_sphe_overlap_complex,size(ao_cart_to_sphe_overlap_complex,1))
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deallocate(S)
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, ao_ortho_cano_coef_inv_cplx, (ao_num,ao_num)]
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implicit none
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BEGIN_DOC
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! ao_ortho_canonical_coef_complex^(-1)
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END_DOC
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call get_inverse_complex(ao_ortho_canonical_coef_complex,size(ao_ortho_canonical_coef_complex,1),&
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ao_num, ao_ortho_cano_coef_inv_cplx, size(ao_ortho_cano_coef_inv_cplx,1))
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, ao_ortho_canonical_coef_complex, (ao_num,ao_num)]
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&BEGIN_PROVIDER [ integer, ao_ortho_canonical_num_complex ]
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implicit none
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BEGIN_DOC
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! TODO: ao_ortho_canonical_num_complex should be the same as the real version
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! maybe if the providers weren't linked we could avoid making a complex one?
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! matrix of the coefficients of the mos generated by the
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! orthonormalization by the S^{-1/2} canonical transformation of the aos
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! ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital
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END_DOC
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integer :: i
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ao_ortho_canonical_coef_complex = (0.d0,0.d0)
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do i=1,ao_num
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ao_ortho_canonical_coef_complex(i,i) = (1.d0,0.d0)
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enddo
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!call ortho_lowdin(ao_overlap,size(ao_overlap,1),ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1),ao_num)
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!ao_ortho_canonical_num=ao_num
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!return
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if (ao_cartesian) then
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ao_ortho_canonical_num_complex = ao_num
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call ortho_canonical_complex(ao_overlap,size(ao_overlap,1), &
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ao_num,ao_ortho_canonical_coef_complex,size(ao_ortho_canonical_coef_complex,1), &
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ao_ortho_canonical_num_complex,lin_dep_cutoff)
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else
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complex*16, allocatable :: S(:,:)
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allocate(S(ao_cart_to_sphe_num,ao_cart_to_sphe_num))
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S = (0.d0,0.d0)
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do i=1,ao_cart_to_sphe_num
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S(i,i) = (1.d0,0.d0)
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enddo
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ao_ortho_canonical_num_complex = ao_cart_to_sphe_num
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call ortho_canonical_complex(ao_cart_to_sphe_overlap_complex, size(ao_cart_to_sphe_overlap_complex,1), &
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ao_cart_to_sphe_num, S, size(S,1), ao_ortho_canonical_num_complex,lin_dep_cutoff)
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call zgemm('N','N', ao_num, ao_ortho_canonical_num_complex, ao_cart_to_sphe_num, (1.d0,0.d0), &
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ao_cart_to_sphe_coef_complex, size(ao_cart_to_sphe_coef_complex,1), &
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S, size(S,1), &
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(0.d0,0.d0), ao_ortho_canonical_coef_complex, size(ao_ortho_canonical_coef_complex,1))
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deallocate(S)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [complex*16, ao_ortho_canonical_overlap_complex, (ao_ortho_canonical_num_complex,ao_ortho_canonical_num_complex)]
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implicit none
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BEGIN_DOC
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! overlap matrix of the ao_ortho_canonical.
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! Expected to be the Identity
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END_DOC
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integer :: i,j,k,l
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complex*16 :: c
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do j=1, ao_ortho_canonical_num_complex
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do i=1, ao_ortho_canonical_num_complex
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ao_ortho_canonical_overlap_complex(i,j) = (0.d0,0.d0)
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enddo
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enddo
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do j=1, ao_ortho_canonical_num_complex
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do k=1, ao_num
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c = (0.d0,0.d0)
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do l=1, ao_num
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c += conjg(ao_ortho_canonical_coef_complex(l,j)) * ao_overlap_complex(l,k)
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enddo
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do i=1, ao_ortho_canonical_num_complex
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ao_ortho_canonical_overlap_complex(i,j) += ao_ortho_canonical_coef_complex(k,i) * c
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enddo
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enddo
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enddo
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END_PROVIDER
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