diff --git a/src/ao_one_e_ints/ao_ortho_canonical_complex.irp.f b/src/ao_one_e_ints/ao_ortho_canonical_complex.irp.f new file mode 100644 index 00000000..1ff6cba8 --- /dev/null +++ b/src/ao_one_e_ints/ao_ortho_canonical_complex.irp.f @@ -0,0 +1,121 @@ + +BEGIN_PROVIDER [ complex*16, ao_cart_to_sphe_coef_complex, (ao_num,ao_cart_to_sphe_num) ] + implicit none + BEGIN_DOC + ! complex version of ao_cart_to_sphe_coef + END_DOC + call zlacp2('A',ao_num,ao_cart_to_sphe_num, & + ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1), & + ao_cart_to_sphe_coef_complex,size(ao_cart_to_sphe_coef_complex,1)) +END_PROVIDER + +BEGIN_PROVIDER [ complex*16, ao_cart_to_sphe_overlap_complex, (ao_cart_to_sphe_num,ao_cart_to_sphe_num) ] + implicit none + BEGIN_DOC + ! AO overlap matrix in the spherical basis set + END_DOC + complex*16, allocatable :: S(:,:) + allocate (S(ao_cart_to_sphe_num,ao_num)) + + call zgemm('T','N',ao_cart_to_sphe_num,ao_num,ao_num, (1.d0,0.d0), & + ao_cart_to_sphe_coef_complex,size(ao_cart_to_sphe_coef_complex,1), & + ao_overlap_complex,size(ao_overlap_complex,1), (0.d0,0.d0), & + S, size(S,1)) + + call zgemm('N','N',ao_cart_to_sphe_num,ao_cart_to_sphe_num,ao_num, (1.d0,0.d0), & + S, size(S,1), & + ao_cart_to_sphe_coef_complex,size(ao_cart_to_sphe_coef_complex,1), (0.d0,0.d0), & + ao_cart_to_sphe_overlap_complex,size(ao_cart_to_sphe_overlap_complex,1)) + + deallocate(S) + +END_PROVIDER + + + + +BEGIN_PROVIDER [ complex*16, ao_ortho_canonical_coef_inv_complex, (ao_num,ao_num)] + implicit none + BEGIN_DOC +! ao_ortho_canonical_coef_complex^(-1) + END_DOC + call get_inverse_complex(ao_ortho_canonical_coef_complex,size(ao_ortho_canonical_coef_complex,1),& + ao_num, ao_ortho_canonical_coef_inv_complex, size(ao_ortho_canonical_coef_inv_complex,1)) +END_PROVIDER + + BEGIN_PROVIDER [ complex*16, ao_ortho_canonical_coef_complex, (ao_num,ao_num)] +&BEGIN_PROVIDER [ integer, ao_ortho_canonical_num_complex ] + implicit none + BEGIN_DOC +! TODO: ao_ortho_canonical_num_complex should be the same as the real version +! maybe if the providers weren't linked we could avoid making a complex one? +! matrix of the coefficients of the mos generated by the +! orthonormalization by the S^{-1/2} canonical transformation of the aos +! ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital + END_DOC + integer :: i + ao_ortho_canonical_coef_complex = (0.d0,0.d0) + do i=1,ao_num + ao_ortho_canonical_coef_complex(i,i) = (1.d0,0.d0) + enddo + +!call ortho_lowdin(ao_overlap,size(ao_overlap,1),ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1),ao_num) +!ao_ortho_canonical_num=ao_num +!return + + if (ao_cartesian) then + + ao_ortho_canonical_num_complex = ao_num + call ortho_canonical_complex(ao_overlap,size(ao_overlap,1), & + ao_num,ao_ortho_canonical_coef_complex,size(ao_ortho_canonical_coef_complex,1), & + ao_ortho_canonical_num_complex) + + + else + + complex*16, allocatable :: S(:,:) + + allocate(S(ao_cart_to_sphe_num,ao_cart_to_sphe_num)) + S = (0.d0,0.d0) + do i=1,ao_cart_to_sphe_num + S(i,i) = (1.d0,0.d0) + enddo + + ao_ortho_canonical_num_complex = ao_cart_to_sphe_num + call ortho_canonical_complex(ao_cart_to_sphe_overlap_complex, size(ao_cart_to_sphe_overlap_complex,1), & + ao_cart_to_sphe_num, S, size(S,1), ao_ortho_canonical_num_complex) + + call zgemm('N','N', ao_num, ao_ortho_canonical_num_complex, ao_cart_to_sphe_num, (1.d0,0.d0), & + ao_cart_to_sphe_coef_complex, size(ao_cart_to_sphe_coef_complex,1), & + S, size(S,1), & + (0.d0,0.d0), ao_ortho_canonical_coef_complex, size(ao_ortho_canonical_coef_complex,1)) + + deallocate(S) + endif +END_PROVIDER + +BEGIN_PROVIDER [complex*16, ao_ortho_canonical_overlap_complex, (ao_ortho_canonical_num_complex,ao_ortho_canonical_num_complex)] + implicit none + BEGIN_DOC +! overlap matrix of the ao_ortho_canonical. +! Expected to be the Identity + END_DOC + integer :: i,j,k,l + complex*16 :: c + do j=1, ao_ortho_canonical_num_complex + do i=1, ao_ortho_canonical_num_complex + ao_ortho_canonical_overlap_complex(i,j) = (0.d0,0.d0) + enddo + enddo + do j=1, ao_ortho_canonical_num_complex + do k=1, ao_num + c = (0.d0,0.d0) + do l=1, ao_num + c += conjg(ao_ortho_canonical_coef_complex(l,j)) * ao_overlap_complex(l,k) + enddo + do i=1, ao_ortho_canonical_num_complex + ao_ortho_canonical_overlap_complex(i,j) += ao_ortho_canonical_coef_complex(k,i) * c + enddo + enddo + enddo +END_PROVIDER