114 lines
2.7 KiB
Fortran
114 lines
2.7 KiB
Fortran
BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (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 :: liwork, lwork, n, info
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integer, allocatable :: iwork(:)
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double precision, allocatable :: work(:), F(:,:), F_save(:,:)
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double precision, allocatable :: diag(:)
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allocate( F(mo_num,mo_num), F_save(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(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
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F(jorb,iorb) = 0.d0
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enddo
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enddo
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endif
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if(no_oa_or_av_opt)then
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_inact_orb
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jorb = list_inact(j)
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F(iorb,jorb) = 0.d0
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F(jorb,iorb) = 0.d0
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enddo
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do j = 1, n_virt_orb
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jorb = list_virt(j)
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F(iorb,jorb) = 0.d0
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F(jorb,iorb) = 0.d0
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enddo
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do j = 1, n_core_orb
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jorb = list_core(j)
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F(iorb,jorb) = 0.d0
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F(jorb,iorb) = 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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lwork = 1+6*n + 2*n*n
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liwork = 3 + 5*n
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allocate(work(lwork))
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allocate(iwork(liwork) )
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lwork = -1
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liwork = -1
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F_save = F
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call dsyevd( 'V', 'U', mo_num, F, &
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size(F,1), diag, work, lwork, iwork, liwork, info)
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if (info /= 0) then
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print *, irp_here//' DSYEVD 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(iwork)
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deallocate(work)
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allocate(work(lwork))
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allocate(iwork(liwork) )
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call dsyevd( 'V', 'U', mo_num, F, &
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size(F,1), diag, work, lwork, iwork, liwork, info)
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deallocate(iwork)
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if (info /= 0) then
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F = F_save
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call dsyev( 'V', 'L', mo_num, F, &
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size(F,1), diag, work, lwork, info)
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if (info /= 0) then
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print *, irp_here//' DSYEV failed : ', info
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stop 1
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endif
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endif
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call dgemm('N','N',ao_num,mo_num,mo_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, F, F_save, diag)
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END_PROVIDER
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