mirror of
https://github.com/LCPQ/quantum_package
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137 lines
3.9 KiB
Fortran
137 lines
3.9 KiB
Fortran
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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if (mo_tot_num == ao_num) then
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! Solve H.C = E.S.C in AO basis set
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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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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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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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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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else
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! Solve H.C = E.C in MO basis set
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allocate( F(mo_tot_num_align,mo_tot_num) )
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do j=1,mo_tot_num
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do i=1,mo_tot_num
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F(i,j) = Fock_matrix_mo(i,j)
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enddo
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enddo
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n = mo_tot_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 dsyevd( 'V', 'U', mo_tot_num, F, &
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size(F,1), diagonal_Fock_matrix_mo, &
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work, lwork, iwork, liwork, 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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call dsyevd( 'V', 'U', mo_tot_num, F, &
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size(F,1), diagonal_Fock_matrix_mo, &
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work, lwork, iwork, liwork, 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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call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, &
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mo_coef, size(mo_coef,1), F, size(F,1), &
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0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1))
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deallocate(work, iwork, F)
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endif
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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 j = 1,elec_alpha_num
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accu = 0.d0
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do i = 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(j) = accu + mo_mono_elec_integral(j,j)
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enddo
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do j = elec_alpha_num+1,mo_tot_num
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accu = 0.d0
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do i = 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(j) = accu + mo_mono_elec_integral(j,j)
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enddo
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END_PROVIDER
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