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https://github.com/QuantumPackage/qp2.git
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97 lines
2.1 KiB
Fortran
97 lines
2.1 KiB
Fortran
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! ---
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BEGIN_PROVIDER [ double precision, fock_vartc_eigvec_mo, (mo_num, mo_num)]
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implicit none
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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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PROVIDE mo_r_coef
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PROVIDE Fock_matrix_vartc_mo_tot
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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_vartc_mo_tot(i,j)
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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(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(i,i) += level_shift_tcscf
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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, 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, 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, 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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do i = 1, mo_num
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do j = 1, mo_num
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fock_vartc_eigvec_mo(j,i) = F(j,i)
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enddo
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enddo
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deallocate(work, F, F_save, diag)
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, fock_vartc_eigvec_ao, (ao_num, mo_num)]
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implicit none
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PROVIDE mo_r_coef
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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), fock_vartc_eigvec_mo, size(fock_vartc_eigvec_mo, 1) &
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, 0.d0, fock_vartc_eigvec_ao, size(fock_vartc_eigvec_ao, 1))
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END_PROVIDER
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! ---
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