mirror of
https://github.com/LCPQ/quantum_package
synced 2024-10-19 06:21:47 +02:00
419 lines
14 KiB
Fortran
419 lines
14 KiB
Fortran
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BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
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&BEGIN_PROVIDER [ double precision, second_order_pt_new, (N_states) ]
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&BEGIN_PROVIDER [ double precision, second_order_pt_new_1h, (N_states) ]
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&BEGIN_PROVIDER [ double precision, second_order_pt_new_1p, (N_states) ]
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&BEGIN_PROVIDER [ double precision, second_order_pt_new_1h1p, (N_states) ]
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&BEGIN_PROVIDER [ double precision, second_order_pt_new_2h, (N_states) ]
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&BEGIN_PROVIDER [ double precision, second_order_pt_new_2p, (N_states) ]
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&BEGIN_PROVIDER [ double precision, second_order_pt_new_1h2p, (N_states) ]
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&BEGIN_PROVIDER [ double precision, second_order_pt_new_2h1p, (N_states) ]
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&BEGIN_PROVIDER [ double precision, second_order_pt_new_2h2p, (N_states) ]
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implicit none
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BEGIN_DOC
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! Dressing matrix in N_det basis
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END_DOC
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integer :: i,j,m
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integer :: i_state
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double precision :: accu(N_states)
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double precision, allocatable :: delta_ij_tmp(:,:,:)
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delta_ij = 0.d0
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allocate (delta_ij_tmp(N_det,N_det,N_states))
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! 1h
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delta_ij_tmp = 0.d0
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call H_apply_mrpt_1h(delta_ij_tmp,N_det)
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accu = 0.d0
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do i_state = 1, N_states
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do i = 1, N_det
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do j = 1, N_det
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accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
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delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
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enddo
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enddo
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second_order_pt_new_1h(i_state) = accu(i_state)
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enddo
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print*, '1h = ',accu
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! 1p
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delta_ij_tmp = 0.d0
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call H_apply_mrpt_1p(delta_ij_tmp,N_det)
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accu = 0.d0
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do i_state = 1, N_states
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do i = 1, N_det
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do j = 1, N_det
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accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
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delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
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enddo
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enddo
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second_order_pt_new_1p(i_state) = accu(i_state)
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enddo
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print*, '1p = ',accu
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! 1h1p
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delta_ij_tmp = 0.d0
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call H_apply_mrpt_1h1p(delta_ij_tmp,N_det)
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double precision :: e_corr_from_1h1p_singles(N_states)
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!call give_singles_and_partial_doubles_1h1p_contrib(delta_ij_tmp,e_corr_from_1h1p_singles)
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!call give_1h1p_only_doubles_spin_cross(delta_ij_tmp)
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accu = 0.d0
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do i_state = 1, N_states
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do i = 1, N_det
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do j = 1, N_det
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accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
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delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
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enddo
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enddo
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second_order_pt_new_1h1p(i_state) = accu(i_state)
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enddo
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print*, '1h1p = ',accu
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! 1h1p third order
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if(do_third_order_1h1p)then
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delta_ij_tmp = 0.d0
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call give_1h1p_sec_order_singles_contrib(delta_ij_tmp)
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accu = 0.d0
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do i_state = 1, N_states
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do i = 1, N_det
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do j = 1, N_det
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accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
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delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
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enddo
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enddo
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second_order_pt_new_1h1p(i_state) = accu(i_state)
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enddo
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print*, '1h1p(3)',accu
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endif
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! 2h
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delta_ij_tmp = 0.d0
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call H_apply_mrpt_2h(delta_ij_tmp,N_det)
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accu = 0.d0
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do i_state = 1, N_states
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do i = 1, N_det
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do j = 1, N_det
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accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
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delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
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enddo
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enddo
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second_order_pt_new_2h(i_state) = accu(i_state)
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enddo
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print*, '2h = ',accu
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! 2p
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delta_ij_tmp = 0.d0
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call H_apply_mrpt_2p(delta_ij_tmp,N_det)
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accu = 0.d0
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do i_state = 1, N_states
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do i = 1, N_det
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do j = 1, N_det
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accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
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delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
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enddo
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enddo
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second_order_pt_new_2p(i_state) = accu(i_state)
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enddo
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print*, '2p = ',accu
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! 1h2p
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delta_ij_tmp = 0.d0
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call give_1h2p_contrib(delta_ij_tmp)
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!!!!call H_apply_mrpt_1h2p(delta_ij_tmp,N_det)
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accu = 0.d0
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do i_state = 1, N_states
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do i = 1, N_det
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do j = 1, N_det
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accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
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delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
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enddo
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enddo
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second_order_pt_new_1h2p(i_state) = accu(i_state)
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enddo
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print*, '1h2p = ',accu
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! 2h1p
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delta_ij_tmp = 0.d0
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call give_2h1p_contrib(delta_ij_tmp)
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!!!! call H_apply_mrpt_2h1p(delta_ij_tmp,N_det)
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accu = 0.d0
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do i_state = 1, N_states
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do i = 1, N_det
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do j = 1, N_det
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accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
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delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
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enddo
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enddo
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second_order_pt_new_2h1p(i_state) = accu(i_state)
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enddo
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print*, '2h1p = ',accu
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! 2h2p
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delta_ij_tmp = 0.d0
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!!!!!call H_apply_mrpt_2h2p(delta_ij_tmp,N_det)
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accu = 0.d0
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do i_state = 1, N_states
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do i = 1, N_det
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do j = 1, N_det
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accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
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delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
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enddo
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enddo
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second_order_pt_new_2h2p(i_state) = accu(i_state)
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enddo
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print*, '2h2p = ',accu
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double precision :: contrib_2h2p(N_states)
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call give_2h2p(contrib_2h2p)
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do i_state = 1, N_states
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do i = 1, N_det
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delta_ij(i,i,i_state) += contrib_2h2p(i_state)
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enddo
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second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state)
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enddo
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print*, '2h2p = ',contrib_2h2p(1)
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! total
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accu = 0.d0
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do i_state = 1, N_states
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do i = 1, N_det
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! write(*,'(1000(F16.10,x))')delta_ij(i,:,:)
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do j = i_state, N_det
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accu(i_state) += delta_ij(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
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enddo
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enddo
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second_order_pt_new(i_state) = accu(i_state)
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print*, 'total= ',accu(i_state)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, Hmatrix_dressed_pt2_new, (N_det,N_det,N_states)]
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implicit none
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integer :: i,j,i_state
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do i_state = 1, N_states
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do i = 1,N_det
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do j = 1,N_det
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Hmatrix_dressed_pt2_new(j,i,i_state) = H_matrix_all_dets(j,i) + delta_ij(j,i,i_state)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, Hmatrix_dressed_pt2_new_symmetrized, (N_det,N_det,N_states)]
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implicit none
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integer :: i,j,i_state
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do i_state = 1, N_states
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do i = 1,N_det
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do j = i,N_det
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Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) = H_matrix_all_dets(j,i) &
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+ 0.5d0 * ( delta_ij(j,i,i_state) + delta_ij(i,j,i_state) )
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Hmatrix_dressed_pt2_new_symmetrized(i,j,i_state) = Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, CI_electronic_dressed_pt2_new_energy, (N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors, (N_det,N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors_s2, (N_states_diag) ]
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BEGIN_DOC
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! Eigenvectors/values of the CI matrix
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END_DOC
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implicit none
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double precision :: ovrlp,u_dot_v
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integer :: i_good_state
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integer, allocatable :: index_good_state_array(:)
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logical, allocatable :: good_state_array(:)
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double precision, allocatable :: s2_values_tmp(:)
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integer :: i_other_state
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double precision, allocatable :: eigenvectors(:,:), eigenvalues(:), hmatrix_tmp(:,:)
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integer :: i_state
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double precision :: s2,e_0
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integer :: i,j,k
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double precision, allocatable :: s2_eigvalues(:)
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double precision, allocatable :: e_array(:)
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integer, allocatable :: iorder(:)
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double precision :: overlap(N_det)
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double precision, allocatable :: psi_tmp(:)
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! Guess values for the "N_states_diag" states of the CI_dressed_pt2_new_eigenvectors
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do j=1,min(N_states,N_det)
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do i=1,N_det
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CI_dressed_pt2_new_eigenvectors(i,j) = psi_coef(i,j)
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enddo
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enddo
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do j=min(N_states,N_det)+1,N_states_diag
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do i=1,N_det
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CI_dressed_pt2_new_eigenvectors(i,j) = 0.d0
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enddo
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enddo
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if (diag_algorithm == "Davidson") then
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print*, 'Davidson not yet implemented for the dressing ... '
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stop
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else if (diag_algorithm == "Lapack") then
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allocate (eigenvectors(N_det,N_det))
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allocate (eigenvalues(N_det))
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if(pure_state_specific_mrpt2)then
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allocate (hmatrix_tmp(N_det,N_det))
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allocate (iorder(N_det))
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allocate (psi_tmp(N_det))
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print*,''
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print*,'***************************'
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do i_state = 1, N_states !! Big loop over states
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print*,''
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print*,'Diagonalizing with the dressing for state',i_state
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do i = 1, N_det
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do j = 1, N_det
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hmatrix_tmp(j,i) = Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state)
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enddo
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enddo
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call lapack_diag(eigenvalues,eigenvectors, &
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Hmatrix_dressed_pt2_new_symmetrized(1,1,1),N_det,N_det)
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write(*,'(A86)')'Looking for the most overlapping state within all eigenvectors of the dressed matrix'
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print*,''
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print*,'Calculating the overlap for ...'
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do i = 1, N_det
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overlap(i) = 0.d0
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iorder(i) = i
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print*,'eigenvector',i
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do j = 1, N_det
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overlap(i)+= psi_coef(j,i_state) * eigenvectors(j,i)
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enddo
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overlap(i) = -dabs(overlap(i))
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print*,'energy = ',eigenvalues(i) + nuclear_repulsion
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print*,'overlap = ',dabs(overlap(i))
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enddo
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print*,''
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print*,'Sorting the eigenvectors per overlap'
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call dsort(overlap,iorder,n_states)
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print*,''
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print*,'The most overlapping state is the ',iorder(1)
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print*,'with the overlap of ',dabs(overlap(1))
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print*,'and an energy of ',eigenvalues(iorder(1)) + nuclear_repulsion
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print*,'Calculating the S^2 value ...'
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do i=1,N_det
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CI_dressed_pt2_new_eigenvectors(i,i_state) = eigenvectors(i,iorder(1))
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psi_tmp(i) = eigenvectors(i,iorder(1))
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enddo
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CI_electronic_dressed_pt2_new_energy(i_state) = eigenvalues(iorder(1))
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call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2(i_state),psi_tmp,N_det,psi_det,N_int,1,N_det)
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print*,'S^2 = ', CI_dressed_pt2_new_eigenvectors_s2(i_state)
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enddo
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else
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call lapack_diag(eigenvalues,eigenvectors, &
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Hmatrix_dressed_pt2_new_symmetrized(1,1,1),N_det,N_det)
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CI_electronic_dressed_pt2_new_energy(:) = 0.d0
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if (s2_eig) then
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i_state = 0
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allocate (s2_eigvalues(N_det))
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allocate(index_good_state_array(N_det),good_state_array(N_det))
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good_state_array = .False.
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call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,&
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N_det,size(eigenvectors,1))
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do j=1,N_det
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! Select at least n_states states with S^2 values closed to "expected_s2"
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print*, eigenvalues(j)+nuclear_repulsion, s2_eigvalues(j)
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if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
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i_state += 1
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index_good_state_array(i_state) = j
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good_state_array(j) = .True.
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endif
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if (i_state==N_states) then
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exit
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endif
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enddo
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if (i_state /= 0) then
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! Fill the first "i_state" states that have a correct S^2 value
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do j = 1, i_state
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do i=1,N_det
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CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,index_good_state_array(j))
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enddo
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CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(index_good_state_array(j))
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CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j))
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enddo
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i_other_state = 0
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do j = 1, N_det
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if(good_state_array(j))cycle
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i_other_state +=1
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if(i_state+i_other_state.gt.n_states)then
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exit
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endif
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do i=1,N_det
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CI_dressed_pt2_new_eigenvectors(i,i_state+i_other_state) = eigenvectors(i,j)
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enddo
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CI_electronic_dressed_pt2_new_energy(i_state+i_other_state) = eigenvalues(j)
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CI_dressed_pt2_new_eigenvectors_s2(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state)
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enddo
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else
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print*,''
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print*,'!!!!!!!! WARNING !!!!!!!!!'
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print*,' Within the ',N_det,'determinants selected'
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print*,' and the ',N_states_diag,'states requested'
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print*,' We did not find any state with S^2 values close to ',expected_s2
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print*,' We will then set the first N_states eigenvectors of the H matrix'
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print*,' as the CI_dressed_pt2_new_eigenvectors'
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print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
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print*,''
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do j=1,min(N_states_diag,N_det)
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do i=1,N_det
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CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j)
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enddo
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CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(j)
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CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(j)
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enddo
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endif
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deallocate(index_good_state_array,good_state_array)
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deallocate(s2_eigvalues)
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else
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call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2,eigenvectors,N_det,psi_det,N_int,&
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min(N_det,N_states_diag),size(eigenvectors,1))
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! Select the "N_states_diag" states of lowest energy
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do j=1,min(N_det,N_states)
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do i=1,N_det
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CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j)
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enddo
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CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(j)
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enddo
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endif
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deallocate(eigenvectors,eigenvalues)
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endif
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_energy, (N_states_diag) ]
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implicit none
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BEGIN_DOC
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! N_states lowest eigenvalues of the CI matrix
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END_DOC
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integer :: j
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character*(8) :: st
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call write_time(output_determinants)
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do j=1,N_states_diag
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CI_dressed_pt2_new_energy(j) = CI_electronic_dressed_pt2_new_energy(j) + nuclear_repulsion
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write(st,'(I4)') j
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call write_double(output_determinants,CI_dressed_pt2_new_energy(j),'Energy of state '//trim(st))
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call write_double(output_determinants, CI_dressed_pt2_new_eigenvectors_s2(j) ,'S^2 of state '//trim(st))
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enddo
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END_PROVIDER
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