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https://github.com/LCPQ/quantum_package
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Fixed MP2 and MP2 wf
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6cd35b90bf
commit
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@ -73,10 +73,6 @@
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enddo
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enddo
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endif
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endif
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! Introduce level shift here
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do i = elec_alpha_num+1, mo_tot_num
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Fock_matrix_mo(i,i) += level_shift
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enddo
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do i = 1, mo_tot_num
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do i = 1, mo_tot_num
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Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
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Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
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@ -11,55 +11,55 @@
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double precision, allocatable :: work(:), F(:,:), S(:,:)
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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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! 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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! ! Solve H.C = E.S.C in AO basis set
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!
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allocate(F(ao_num_align,ao_num), S(ao_num_align,ao_num) )
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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 j=1,ao_num
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do i=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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! S(i,j) = ao_overlap(i,j)
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F(i,j) = Fock_matrix_ao(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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enddo
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! enddo
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!
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n = ao_num
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! n = ao_num
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lwork = 1+6*n + 2*n*n
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! lwork = 1+6*n + 2*n*n
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liwork = 3 + 5*n
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! liwork = 3 + 5*n
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!
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allocate(work(lwork), iwork(liwork) )
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! allocate(work(lwork), iwork(liwork) )
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!
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lwork = -1
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! lwork = -1
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liwork = -1
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! liwork = -1
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!
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call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,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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! diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
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!
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if (info /= 0) then
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! if (info /= 0) then
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print *, irp_here//' failed : ', info
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! print *, irp_here//' failed : ', info
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stop 1
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! stop 1
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endif
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! endif
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lwork = int(work(1))
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! lwork = int(work(1))
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liwork = iwork(1)
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! liwork = iwork(1)
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deallocate(work,iwork)
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! deallocate(work,iwork)
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allocate(work(lwork), iwork(liwork) )
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! allocate(work(lwork), iwork(liwork) )
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!
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call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,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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! diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
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!
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if (info /= 0) then
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! if (info /= 0) then
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print *, irp_here//' failed : ', info
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! print *, irp_here//' failed : ', info
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stop 1
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! stop 1
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endif
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! endif
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do j=1,mo_tot_num
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! do j=1,mo_tot_num
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do i=1,ao_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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! eigenvectors_Fock_matrix_mo(i,j) = F(i,j)
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enddo
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! enddo
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enddo
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! enddo
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!
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deallocate(work, iwork, F, S)
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! deallocate(work, iwork, F, S)
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!
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else
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! else
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!
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! Solve H.C = E.C in MO basis set
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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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allocate( F(mo_tot_num_align,mo_tot_num) )
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@ -69,6 +69,12 @@
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enddo
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enddo
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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_alpha_num+1, mo_tot_num
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Fock_matrix_mo(i,i) += level_shift
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enddo
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n = mo_tot_num
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n = mo_tot_num
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lwork = 1+6*n + 2*n*n
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lwork = 1+6*n + 2*n*n
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liwork = 3 + 5*n
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liwork = 3 + 5*n
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@ -105,7 +111,12 @@
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0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,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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deallocate(work, iwork, F)
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endif
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! Remove level shift
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do i = elec_alpha_num+1, mo_tot_num
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Fock_matrix_mo(i,i) -= level_shift
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enddo
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! endif
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END_PROVIDER
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END_PROVIDER
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@ -12,8 +12,7 @@ program mp2_wf
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allocate (pt2(N_st), norm_pert(N_st), H_pert_diag(N_st))
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allocate (pt2(N_st), norm_pert(N_st), H_pert_diag(N_st))
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pt2 = 1.d0
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pt2 = 1.d0
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selection_criterion = 1.e-12
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selection_criterion_factor = 0.d0
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selection_criterion_min = 1.e-12
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TOUCH selection_criterion_min selection_criterion selection_criterion_factor
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TOUCH selection_criterion_min selection_criterion selection_criterion_factor
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call H_apply_mp2_selection(pt2, norm_pert, H_pert_diag, N_st)
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call H_apply_mp2_selection(pt2, norm_pert, H_pert_diag, N_st)
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psi_det = psi_det_sorted
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psi_det = psi_det_sorted
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@ -135,7 +135,6 @@ subroutine pt2_moller_plesset ($arguments)
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endif
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endif
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if (delta_e /= 0.d0) then
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if (delta_e /= 0.d0) then
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! call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det,psi_selectors_size,n_st,i_H_psi_array)
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call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
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call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
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h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
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h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
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else
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else
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