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54 lines
1.3 KiB
Fortran
54 lines
1.3 KiB
Fortran
BEGIN_PROVIDER [ complex*16, eigenvectors_Fock_matrix_mo_complex, (ao_num,mo_num) ]
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implicit none
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BEGIN_DOC
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! Eigenvectors of the Fock matrix in the |MO| basis obtained with level shift.
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END_DOC
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integer :: i,j
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integer :: n
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complex*16, allocatable :: F(:,:)
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double precision, allocatable :: diag(:)
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allocate( F(mo_num,mo_num) )
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allocate (diag(mo_num) )
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do j=1,mo_num
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do i=1,mo_num
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F(i,j) = fock_matrix_mo_complex(i,j)
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enddo
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enddo
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if(frozen_orb_scf)then
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integer :: iorb,jorb
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do i = 1, n_core_orb
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iorb = list_core(i)
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do j = 1, n_act_orb
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jorb = list_act(j)
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F(iorb,jorb) = (0.d0,0.d0)
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F(jorb,iorb) = (0.d0,0.d0)
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enddo
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enddo
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endif
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! Insert level shift here
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do i = elec_beta_num+1, elec_alpha_num
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F(i,i) += 0.5d0*level_shift
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enddo
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do i = elec_alpha_num+1, mo_num
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F(i,i) += level_shift
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enddo
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n = mo_num
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call lapack_diagd_diag_in_place_complex(diag,F,n,n)
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call zgemm('N','N',ao_num,mo_num,mo_num, (1.d0,0.d0), &
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mo_coef_complex, size(mo_coef_complex,1), F, size(F,1), &
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(0.d0,0.d0), eigenvectors_Fock_matrix_mo_complex, size(eigenvectors_Fock_matrix_mo_complex,1))
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deallocate(F, diag)
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END_PROVIDER
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