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https://github.com/QuantumPackage/qp2.git
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206 lines
6.6 KiB
Fortran
206 lines
6.6 KiB
Fortran
! ---
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BEGIN_PROVIDER [ double precision, fock_tc_reigvec_mo, (mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, fock_tc_leigvec_mo, (mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, eigval_fock_tc_mo, (mo_num)]
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&BEGIN_PROVIDER [ double precision, overlap_fock_tc_eigvec_mo, (mo_num, mo_num)]
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BEGIN_DOC
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! EIGENVECTORS OF FOCK MATRIX ON THE MO BASIS and their OVERLAP
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END_DOC
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implicit none
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integer :: n_real_tc
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integer :: i, j, k, l
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double precision :: accu_d, accu_nd, accu_tmp
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double precision :: norm
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double precision, allocatable :: eigval_right_tmp(:)
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double precision, allocatable :: F_tmp(:,:)
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allocate( eigval_right_tmp(mo_num), F_tmp(mo_num,mo_num) )
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PROVIDE Fock_matrix_tc_mo_tot
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do i = 1, mo_num
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do j = 1, mo_num
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F_tmp(j,i) = Fock_matrix_tc_mo_tot(j,i)
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enddo
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enddo
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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_tmp(i,i) += 0.5d0 * level_shift_tcscf
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enddo
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do i = elec_alpha_num+1, mo_num
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F_tmp(i,i) += level_shift_tcscf
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enddo
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call non_hrmt_bieig( mo_num, F_tmp, thresh_biorthog_diag, thresh_biorthog_nondiag &
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, fock_tc_leigvec_mo, fock_tc_reigvec_mo &
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, n_real_tc, eigval_right_tmp )
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deallocate(F_tmp)
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eigval_fock_tc_mo = eigval_right_tmp
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! L.T x R
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call dgemm( "T", "N", mo_num, mo_num, mo_num, 1.d0 &
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, fock_tc_leigvec_mo, size(fock_tc_leigvec_mo, 1) &
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, fock_tc_reigvec_mo, size(fock_tc_reigvec_mo, 1) &
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, 0.d0, overlap_fock_tc_eigvec_mo, size(overlap_fock_tc_eigvec_mo, 1) )
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! ---
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accu_d = 0.d0
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accu_nd = 0.d0
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do i = 1, mo_num
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do k = 1, mo_num
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if(i==k) then
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accu_tmp = overlap_fock_tc_eigvec_mo(k,i)
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accu_d += dabs(accu_tmp )
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else
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accu_tmp = overlap_fock_tc_eigvec_mo(k,i)
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accu_nd += accu_tmp * accu_tmp
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if(dabs(overlap_fock_tc_eigvec_mo(k,i)) .gt. thresh_biorthog_nondiag)then
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print *, 'k,i', k, i, overlap_fock_tc_eigvec_mo(k,i)
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endif
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endif
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enddo
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enddo
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accu_nd = dsqrt(accu_nd) / accu_d
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if(accu_nd .gt. thresh_biorthog_nondiag) then
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print *, ' bi-orthog failed'
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print *, ' accu_nd MO = ', accu_nd, thresh_biorthog_nondiag
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print *, ' overlap_fock_tc_eigvec_mo = '
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do i = 1, mo_num
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write(*,'(100(F16.10,X))') overlap_fock_tc_eigvec_mo(i,:)
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enddo
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stop
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endif
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! ---
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if(dabs(accu_d - dble(mo_num))/dble(mo_num) .gt. thresh_biorthog_diag) then
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print *, ' mo_num = ', mo_num
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print *, ' accu_d MO = ', accu_d, thresh_biorthog_diag
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print *, ' normalizing vectors ...'
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do i = 1, mo_num
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norm = dsqrt(dabs(overlap_fock_tc_eigvec_mo(i,i)))
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if(norm .gt. thresh_biorthog_diag) then
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do k = 1, mo_num
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fock_tc_reigvec_mo(k,i) *= 1.d0/norm
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fock_tc_leigvec_mo(k,i) *= 1.d0/norm
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enddo
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endif
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enddo
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call dgemm( "T", "N", mo_num, mo_num, mo_num, 1.d0 &
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, fock_tc_leigvec_mo, size(fock_tc_leigvec_mo, 1) &
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, fock_tc_reigvec_mo, size(fock_tc_reigvec_mo, 1) &
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, 0.d0, overlap_fock_tc_eigvec_mo, size(overlap_fock_tc_eigvec_mo, 1) )
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accu_d = 0.d0
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accu_nd = 0.d0
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do i = 1, mo_num
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do k = 1, mo_num
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if(i==k) then
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accu_tmp = overlap_fock_tc_eigvec_mo(k,i)
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accu_d += dabs(accu_tmp)
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else
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accu_tmp = overlap_fock_tc_eigvec_mo(k,i)
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accu_nd += accu_tmp * accu_tmp
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if(dabs(overlap_fock_tc_eigvec_mo(k,i)) .gt. thresh_biorthog_nondiag)then
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print *, 'k,i', k, i, overlap_fock_tc_eigvec_mo(k,i)
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endif
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endif
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enddo
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enddo
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accu_nd = dsqrt(accu_nd) / accu_d
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if(accu_nd .gt. thresh_biorthog_diag) then
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print *, ' bi-orthog failed'
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print *, ' accu_nd MO = ', accu_nd, thresh_biorthog_nondiag
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print *, ' overlap_fock_tc_eigvec_mo = '
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do i = 1, mo_num
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write(*,'(100(F16.10,X))') overlap_fock_tc_eigvec_mo(i,:)
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enddo
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stop
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endif
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endif
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! ---
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, fock_tc_reigvec_ao, (ao_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, fock_tc_leigvec_ao, (ao_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, overlap_fock_tc_eigvec_ao, (mo_num, mo_num) ]
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BEGIN_DOC
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! EIGENVECTORS OF FOCK MATRIX ON THE AO BASIS and their OVERLAP
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!
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! THE OVERLAP SHOULD BE THE SAME AS overlap_fock_tc_eigvec_mo
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END_DOC
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implicit none
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integer :: i, j, k, q, p
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double precision :: accu, accu_d
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double precision, allocatable :: tmp(:,:)
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PROVIDE mo_l_coef mo_r_coef
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! ! MO_R x R
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call dgemm( 'N', 'N', ao_num, mo_num, mo_num, 1.d0 &
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, mo_r_coef, size(mo_r_coef, 1) &
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, fock_tc_reigvec_mo, size(fock_tc_reigvec_mo, 1) &
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, 0.d0, fock_tc_reigvec_ao, size(fock_tc_reigvec_ao, 1) )
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! MO_L x L
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call dgemm( 'N', 'N', ao_num, mo_num, mo_num, 1.d0 &
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, mo_l_coef, size(mo_l_coef, 1) &
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, fock_tc_leigvec_mo, size(fock_tc_leigvec_mo, 1) &
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, 0.d0, fock_tc_leigvec_ao, size(fock_tc_leigvec_ao, 1) )
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allocate( tmp(mo_num,ao_num) )
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! tmp <-- L.T x S_ao
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call dgemm( "T", "N", mo_num, ao_num, ao_num, 1.d0 &
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, fock_tc_leigvec_ao, size(fock_tc_leigvec_ao, 1), ao_overlap, size(ao_overlap, 1) &
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, 0.d0, tmp, size(tmp, 1) )
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! S <-- tmp x R
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call dgemm( "N", "N", mo_num, mo_num, ao_num, 1.d0 &
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, tmp, size(tmp, 1), fock_tc_reigvec_ao, size(fock_tc_reigvec_ao, 1) &
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, 0.d0, overlap_fock_tc_eigvec_ao, size(overlap_fock_tc_eigvec_ao, 1) )
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deallocate( tmp )
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! ---
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double precision :: norm
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do i = 1, mo_num
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norm = 1.d0/dsqrt(dabs(overlap_fock_tc_eigvec_ao(i,i)))
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do j = 1, mo_num
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fock_tc_reigvec_ao(j,i) *= norm
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fock_tc_leigvec_ao(j,i) *= norm
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enddo
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enddo
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allocate( tmp(mo_num,ao_num) )
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! tmp <-- L.T x S_ao
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call dgemm( "T", "N", mo_num, ao_num, ao_num, 1.d0 &
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, fock_tc_leigvec_ao, size(fock_tc_leigvec_ao, 1), ao_overlap, size(ao_overlap, 1) &
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, 0.d0, tmp, size(tmp, 1) )
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! S <-- tmp x R
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call dgemm( "N", "N", mo_num, mo_num, ao_num, 1.d0 &
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, tmp, size(tmp, 1), fock_tc_reigvec_ao, size(fock_tc_reigvec_ao, 1) &
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, 0.d0, overlap_fock_tc_eigvec_ao, size(overlap_fock_tc_eigvec_ao, 1) )
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deallocate( tmp )
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END_PROVIDER
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