mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-07 14:43:56 +01:00
92 lines
2.6 KiB
Fortran
92 lines
2.6 KiB
Fortran
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BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ]
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&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,mo_tot_num) ]
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implicit none
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BEGIN_DOC
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! Diagonal Fock matrix in the MO basis
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END_DOC
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integer :: i,j
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integer :: liwork, lwork, n, info
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integer, allocatable :: iwork(:)
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double precision, allocatable :: work(:), F(:,:), S(:,:)
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allocate(F(ao_num_align,ao_num), S(ao_num_align,ao_num) )
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do j=1,ao_num
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do i=1,ao_num
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S(i,j) = ao_overlap(i,j)
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F(i,j) = Fock_matrix_ao(i,j)
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enddo
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enddo
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n = ao_num
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lwork = 1+6*n + 2*n*n
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liwork = 3 + 5*n
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allocate(work(lwork), iwork(liwork) )
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lwork = -1
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liwork = -1
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call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
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diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
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! call dsygv(1, 'v', 'u',ao_num,F,size(F,1),S,size(S,1),&
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! diagonal_Fock_matrix_mo, work, lwork, info)
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if (info /= 0) then
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print *, irp_here//' failed : ', info
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stop 1
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endif
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lwork = int(work(1))
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liwork = iwork(1)
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deallocate(work,iwork)
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allocate(work(lwork), iwork(liwork) )
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! deallocate(work)
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! allocate(work(lwork))
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call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
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diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
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! call dsygv(1, 'v', 'u',ao_num,F,size(F,1),S,size(S,1),&
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! diagonal_Fock_matrix_mo, work, lwork, info)
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if (info /= 0) then
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print *, irp_here//' failed : ', info
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stop 1
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endif
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do j=1,mo_tot_num
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do i=1,ao_num
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eigenvectors_Fock_matrix_mo(i,j) = F(i,j)
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enddo
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enddo
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deallocate(work, iwork, F, S)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, diagonal_Fock_matrix_mo_sum, (mo_tot_num)]
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implicit none
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BEGIN_DOC
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! diagonal element of the fock matrix calculated as the sum over all the interactions
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! with all the electrons in the RHF determinant
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! diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
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END_DOC
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integer :: i,j
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double precision :: accu
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do i = 1,elec_alpha_num
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accu = 0.d0
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do j = 1, elec_alpha_num
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accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
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enddo
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diagonal_Fock_matrix_mo_sum(i) = accu + mo_mono_elec_integral(i,i)
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enddo
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do i = elec_alpha_num+1,mo_tot_num
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accu = 0.d0
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do j = 1, elec_alpha_num
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accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
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enddo
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diagonal_Fock_matrix_mo_sum(i) = accu + mo_mono_elec_integral(i,i)
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enddo
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END_PROVIDER
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