mirror of
https://github.com/LCPQ/quantum_package
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129 lines
3.9 KiB
Fortran
129 lines
3.9 KiB
Fortran
BEGIN_PROVIDER [ double precision, one_body_dm_mo_diff_eigvalues, (mo_tot_num, 2:N_states) ]
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&BEGIN_PROVIDER [ double precision, one_body_dm_mo_diff_eigvectors, (mo_tot_num, mo_tot_num, 2:N_states) ]
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implicit none
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BEGIN_DOC
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! Eigenvalues and eigenvectors of one_body_dm_mo_diff
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END_DOC
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integer :: i,j,istate
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integer :: liwork, lwork, n, info
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integer, allocatable :: iwork(:)
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double precision, allocatable :: work(:)
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one_body_dm_mo_diff_eigvectors(1:mo_tot_num, 1:mo_tot_num, 2:N_states) =&
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one_body_dm_mo_diff(1:mo_tot_num, 1:mo_tot_num, 2:N_states)
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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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istate=2
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call dsyevd( 'V', 'U', mo_tot_num, &
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one_body_dm_mo_diff_eigvectors(1,1,istate), &
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size(one_body_dm_mo_diff_eigvectors,1), &
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one_body_dm_mo_diff_eigvalues(1,istate), &
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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,work)
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allocate(work(lwork), iwork(liwork))
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do istate=2,N_states
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call dsyevd( 'V', 'U', mo_tot_num, &
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one_body_dm_mo_diff_eigvectors(1,1,istate), &
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size(one_body_dm_mo_diff_eigvectors,1), &
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one_body_dm_mo_diff_eigvalues(1,istate), &
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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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enddo
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deallocate(iwork,work)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, transition_natorb, (ao_num,mo_tot_num,2:N_states) ]
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implicit none
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BEGIN_DOC
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! Natural transition molecular orbitals
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END_DOC
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integer :: istate
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do istate=2,N_states
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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), &
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one_body_dm_mo_diff_eigvectors(1,1,istate), &
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size(one_body_dm_mo_diff_eigvectors,1), 0.d0, &
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transition_natorb(1,1,istate), size(transition_natorb,1))
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, phi_s, (2:N_states) ]
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implicit none
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BEGIN_DOC
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!
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END_DOC
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integer :: i,istate
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double precision, allocatable :: T(:,:), A(:,:), D(:,:)
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double precision :: trace, norm
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allocate(T(ao_num,ao_num), A(ao_num,ao_num), D(ao_num,ao_num))
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do istate=2,N_states
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call dgemm('N','N',ao_num,ao_num,ao_num,1.d0, &
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S_half, size(S_half,1), &
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one_body_dm_ao_attachment(1,1,istate), size(one_body_dm_ao_attachment,1), 0.d0,&
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T, size(T,1))
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call dgemm('N','N',ao_num,ao_num,ao_num,1.d0, &
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T, size(T,1), &
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S_half, size(S_half,1), 0.d0, &
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A, size(A,1))
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!
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call dgemm('N','N',ao_num,ao_num,ao_num,1.d0, &
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S_half, size(S_half,1), &
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one_body_dm_ao_detachment(1,1,istate), size(one_body_dm_ao_detachment,1), 0.d0,&
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T, size(T,1))
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call dgemm('N','N',ao_num,ao_num,ao_num,1.d0, &
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T, size(T,1), &
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S_half, size(S_half,1), 0.d0, &
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D, size(D,1))
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trace = 0.d0
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do i=1,ao_num
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trace = trace + A(i,i)
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enddo
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norm = 0.d0
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do i=1,ao_num
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norm = norm + D(i,i)
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enddo
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norm = 0.5d0*(norm + trace)
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trace = 0.d0
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do i=1,mo_tot_num
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trace = trace + dsqrt(A(i,i)*D(i,i))
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enddo
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phi_s(istate) = trace/norm
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enddo
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END_PROVIDER
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