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https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-11-07 14:43:41 +01:00
512 lines
18 KiB
FortranFixed
512 lines
18 KiB
FortranFixed
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program SQ_klHkl_v1
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implicit none
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BEGIN_DOC
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! perturbative approach to build psi_postsvd
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END_DOC
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read_wf = .True.
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TOUCH read_wf
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PROVIDE N_int
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call run()
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end
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subroutine run
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USE OMP_LIB
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USE bitmasks
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implicit none
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integer(bit_kind) :: det1(N_int,2), det2(N_int,2)
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integer :: degree, i_state
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integer :: i, j, k, l, m, n
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double precision :: x, y, h12
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double precision, allocatable :: Uref(:,:), Dref(:), Vtref(:,:), Aref(:,:), Vref(:,:)
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integer :: rank_max
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double precision :: E0, overlop, Ept2
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double precision, allocatable :: H0(:,:)
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double precision, allocatable :: eigvec0(:,:), eigval0(:), coeff_psi(:), coeff_tmp(:)
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integer :: ii, ia, ib
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double precision, allocatable :: Hdiag(:), Hkl_save(:,:), Hkl_1d(:), Hkl_tmp(:,:), Hdiag_tmp(:)
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integer :: na_new, nb_new, ind_new, ind_gs
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double precision :: ctmp, coeff_new
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double precision, allocatable :: epsil(:), epsil_energ(:), check_ov(:)
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double precision, allocatable :: Uezfio(:,:,:), Dezfio(:,:), Vezfio(:,:,:)
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integer :: ibeg_alpha, ibeg_beta, iend_alpha, iend_beta
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integer :: n_toselect, na_max, nb_max
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integer, allocatable :: numalpha_toselect(:), numbeta_toselect(:)
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double precision :: t_beg, t_end, ti, tf
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integer :: nb_taches
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!$OMP PARALLEL
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nb_taches = OMP_GET_NUM_THREADS()
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!$OMP END PARALLEL
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call wall_time(ti)
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i_state = 1
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det1(:,1) = psi_det_alpha_unique(:,1)
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det2(:,1) = psi_det_alpha_unique(:,1)
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det1(:,2) = psi_det_beta_unique(:,1)
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det2(:,2) = psi_det_beta_unique(:,1)
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call get_excitation_degree_spin(det1(1,1),det2(1,1),degree,N_int)
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call get_excitation_degree(det1,det2,degree,N_int)
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call i_H_j(det1, det2, N_int, h12)
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! ---------------------------------------------------------------------------------------
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! construct the initial CISD matrix
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print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
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print *, ' CISD matrix:', n_det_alpha_unique,'x',n_det_beta_unique
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print *, ' N det :', N_det
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print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
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allocate( Aref(n_det_alpha_unique,n_det_beta_unique) )
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Aref(:,:) = 0.d0
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do k = 1, N_det
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i = psi_bilinear_matrix_rows(k)
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j = psi_bilinear_matrix_columns(k)
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Aref(i,j) = psi_bilinear_matrix_values(k,i_state)
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enddo
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!
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! ---------------------------------------------------------------------------------------
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! ---------------------------------------------------------------------------------------
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! perform a Full SVD
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allocate( Uref(n_det_alpha_unique,n_det_alpha_unique) )
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allocate( Dref(min(n_det_alpha_unique,n_det_beta_unique)) )
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allocate( Vtref(n_det_beta_unique,n_det_beta_unique) )
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call wall_time(t_beg)
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call svd_s(Aref, size(Aref,1), Uref, size(Uref,1), Dref, Vtref &
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, size(Vtref,1), n_det_alpha_unique, n_det_beta_unique)
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call wall_time(t_end)
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print *, " SVD is performed after (min)", (t_end-t_beg)/60.
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deallocate( Aref , Dref )
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allocate( Vref(n_det_beta_unique,n_det_beta_unique) )
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do l = 1, n_det_beta_unique
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do i = 1, n_det_beta_unique
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Vref(i,l) = Vtref(l,i)
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enddo
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enddo
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deallocate( Vtref )
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!
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! ---------------------------------------------------------------------------------------
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! ---------------------------------------------------------------------------------------
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! numerote | k l > toselect
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ibeg_alpha = 1
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iend_alpha = n_det_alpha_unique
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na_max = iend_alpha - ibeg_alpha + 1
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ibeg_beta = 1
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iend_beta = n_det_beta_unique
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nb_max = iend_beta - ibeg_beta + 1
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n_toselect = na_max * nb_max
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print *, ' na_max = ', na_max
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print *, ' nb_max = ', nb_max
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print *, ' n_toselect = ', n_toselect
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allocate( numalpha_toselect(n_toselect) , numbeta_toselect(n_toselect) )
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k = 0
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do i = ibeg_alpha, iend_alpha
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do j = ibeg_beta, iend_beta
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k = k + 1
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numalpha_toselect(k) = i
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numbeta_toselect (k) = j
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enddo
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enddo
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if( k.ne.n_toselect ) then
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print *, " error in numbering"
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stop
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endif
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!
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! ---------------------------------------------------------------------------------------
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double precision, allocatable :: A_ik(:,:), B_jl(:,:), T(:,:,:,:)
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allocate( A_ik(n_det_alpha_unique,n_det_alpha_unique) , B_jl(n_det_beta_unique,n_det_beta_unique) )
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allocate( T(n_det_alpha_unique,n_det_alpha_unique,n_det_beta_unique,n_det_beta_unique ) )
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call const_AB(A_ik, B_jl)
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call const_2b(T)
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allocate( Hdiag(n_toselect) )
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call const_Hdiag(n_toselect, Uref, Vref, numalpha_toselect, numbeta_toselect, A_ik, B_jl, T, Hdiag)
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deallocate( A_ik, B_jl, T )
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open(UNIT=11, FILE="SQ_klHkl_v1.dat", ACTION="WRITE")
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do i = 1, n_toselect
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write(11, '(2(I5,2X), 5X, E15.7)') numalpha_toselect(i), numbeta_toselect(i), Hdiag(i)
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enddo
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close(11)
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deallocate( Hdiag )
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deallocate( Uref, Vref )
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deallocate( numalpha_toselect, numbeta_toselect )
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call wall_time(tf)
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print *, ' ___________________________________________________________________'
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print *, ' '
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!print *, " Execution avec ", nb_taches, " threads"
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print *, " Execution avec 1 threads"
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print *, " total elapsed time (min) = ", (tf-ti)/60.d0
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print *, ' ___________________________________________________________________'
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end
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!/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\!
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!---! !---! !---! !---! !---! !---! !---! !---! !---!
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! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! !
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!___! !___! !___! !___! !___! !___! !___! !___! !___!
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!___! !___! !___! !___! !___! !___! !___! !___! !___!
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!/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\!
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!---! !---! !---! !---! !---! !---! !---! !---! !---!
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! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! !
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!___! !___! !___! !___! !___! !___! !___! !___! !___!
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!___! !___! !___! !___! !___! !___! !___! !___! !___!
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!/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\!
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!---! !---! !---! !---! !---! !---! !---! !---! !---!
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! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! !
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!___! !___! !___! !___! !___! !___! !___! !___! !___!
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!___! !___! !___! !___! !___! !___! !___! !___! !___!
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!/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\!
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!---! !---! !---! !---! !---! !---! !---! !---! !---!
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! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! !
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!___! !___! !___! !___! !___! !___! !___! !___! !___!
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!___! !___! !___! !___! !___! !___! !___! !___! !___!
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subroutine const_AB(A_ik, B_jl)
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USE bitmasks
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implicit none
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! see one_e_dm_mo_alpha & one_e_dm_mo_beta in determinants/density_matrix.irp.f
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double precision, intent(out) :: A_ik(n_det_alpha_unique,n_det_alpha_unique)
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double precision, intent(out) :: B_jl(n_det_beta_unique ,n_det_beta_unique )
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integer :: na, nb
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integer :: i, k, j, l, e
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integer(bit_kind) :: deti(N_int), detk(N_int), detj(N_int), detl(N_int)
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double precision :: phase
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integer :: degree, h1, h2, p1, p2
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integer :: exc(0:2,2)
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integer :: list(N_int*bit_kind_size), n_elements
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na = n_det_alpha_unique
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nb = n_det_beta_unique
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A_ik(:,:) = 0.d0
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B_jl(:,:) = 0.d0
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! -----------------------------------------------------------------------------------------------------------
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! Diagonal part
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! -----------------------------------------------------------------------------------------------------------
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do i = 1, na
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deti(1:N_int) = psi_det_alpha_unique(1:N_int,i)
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list = 0
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call bitstring_to_list(deti, list, n_elements, N_int)
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do e = 1, elec_alpha_num
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A_ik(i,i) += mo_one_e_integrals(list(e),list(e))
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enddo
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enddo
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do j = 1, nb
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detj(1:N_int) = psi_det_beta_unique(1:N_int,j)
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list = 0
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call bitstring_to_list(detj, list, n_elements, N_int)
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do e = 1, elec_beta_num
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B_jl(j,j) += mo_one_e_integrals(list(e),list(e))
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enddo
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enddo
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! -----------------------------------------------------------------------------------------------------------
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! -----------------------------------------------------------------------------------------------------------
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! -----------------------------------------------------------------------------------------------------------
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! degree = 1
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! -----------------------------------------------------------------------------------------------------------
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do i = 1, na
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deti(1:N_int) = psi_det_alpha_unique(1:N_int,i)
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list = 0
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call bitstring_to_list(deti, list, n_elements, N_int)
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do k = 1, na
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detk(1:N_int) = psi_det_alpha_unique(1:N_int,k)
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call get_excitation_degree_spin(deti, detk, degree, N_int)
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if(degree .eq. 1) then
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exc = 0
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call get_single_excitation_spin(deti, detk, exc, phase, N_int)
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call decode_exc_spin(exc, h1, p1, h2, p2)
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A_ik(i,k) += phase * mo_one_e_integrals(h1,p1)
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!A_ik(i,k) += phase * mo_one_e_integrals(p1,h1)
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endif
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enddo
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enddo
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do j = 1, nb
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detj(1:N_int) = psi_det_beta_unique(1:N_int,j)
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list = 0
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call bitstring_to_list(detj, list, n_elements, N_int)
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do l = 1, nb
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detl(1:N_int) = psi_det_beta_unique(1:N_int,l)
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call get_excitation_degree_spin(detj, detl, degree, N_int)
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if(degree .eq. 1) then
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exc = 0
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call get_single_excitation_spin(detj, detl, exc, phase, N_int)
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call decode_exc_spin(exc, h1, p1, h2, p2)
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B_jl(j,l) += phase * mo_one_e_integrals(h1,p1)
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!B_jl(j,l) += phase * mo_one_e_integrals(p1,h1)
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endif
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enddo
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enddo
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! -----------------------------------------------------------------------------------------------------------
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! -----------------------------------------------------------------------------------------------------------
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return
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end subroutine const_AB
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subroutine const_2b(T)
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USE bitmasks
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implicit none
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double precision, external :: get_two_e_integral
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double precision, intent(out) :: T(n_det_alpha_unique,n_det_alpha_unique,n_det_beta_unique,n_det_beta_unique )
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integer :: na, nb
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integer :: i, k, j, l
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integer(bit_kind) :: psi_ij(N_int,2), psi_kl(N_int,2)
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double precision :: phase
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integer :: degree, h1, h2, p1, p2, s1, s2, e1, e2
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integer :: ii, jj
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integer :: exc(0:2,2,2)
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integer :: occ(N_int*bit_kind_size,2), n_occ_alpha
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double precision :: two_body_fact
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na = n_det_alpha_unique
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nb = n_det_beta_unique
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T(:,:,:,:) = 0.d0
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! -----------------------------------------------------------------------------------------------------------------
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do i = 1, na
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psi_ij(1:N_int,1) = psi_det_alpha_unique(1:N_int,i)
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do j = 1, nb
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|
|
psi_ij(1:N_int,2) = psi_det_beta_unique(1:N_int,j)
|
||
|
|
|
||
|
|
call bitstring_to_list(psi_ij(1,1), occ(1,1), n_occ_alpha, N_int)
|
||
|
|
call bitstring_to_list(psi_ij(1,2), occ(1,2), n_occ_alpha, N_int)
|
||
|
|
|
||
|
|
do k = 1, na
|
||
|
|
psi_kl(1:N_int,1) = psi_det_alpha_unique(1:N_int,k)
|
||
|
|
do l = 1, nb
|
||
|
|
psi_kl(1:N_int,2) = psi_det_beta_unique(1:N_int,l)
|
||
|
|
|
||
|
|
call get_excitation_degree(psi_ij, psi_kl, degree, N_int)
|
||
|
|
|
||
|
|
two_body_fact = 0.d0
|
||
|
|
|
||
|
|
if(degree .eq. 2) then
|
||
|
|
|
||
|
|
call get_double_excitation(psi_ij, psi_kl, exc, phase, N_int)
|
||
|
|
call decode_exc(exc, degree, h1, p1, h2, p2, s1, s2)
|
||
|
|
|
||
|
|
select case(s1+s2)
|
||
|
|
case(2,4)
|
||
|
|
two_body_fact += phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
|
||
|
|
two_body_fact -= phase * get_two_e_integral(h1, h2, p2, p1, mo_integrals_map)
|
||
|
|
case(3)
|
||
|
|
two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
|
||
|
|
two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
|
||
|
|
end select
|
||
|
|
|
||
|
|
else if(degree .eq. 1) then
|
||
|
|
|
||
|
|
call get_single_excitation(psi_ij, psi_kl, exc, phase, N_int)
|
||
|
|
call decode_exc(exc, degree, h1, p1, h2, p2, s1, s2)
|
||
|
|
|
||
|
|
select case(s1)
|
||
|
|
case(1)
|
||
|
|
do ii = 1, elec_alpha_num
|
||
|
|
p2 = occ(ii,1)
|
||
|
|
h2 = p2
|
||
|
|
two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
|
||
|
|
two_body_fact -= 0.5d0 * phase * get_two_e_integral(h1, h2, p2, p1, mo_integrals_map)
|
||
|
|
two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
|
||
|
|
two_body_fact -= 0.5d0 * phase * get_two_e_integral(h2, h1, p1, p2, mo_integrals_map)
|
||
|
|
enddo
|
||
|
|
do ii = 1, elec_beta_num
|
||
|
|
p2 = occ(ii,2)
|
||
|
|
h2 = p2
|
||
|
|
two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
|
||
|
|
two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
|
||
|
|
enddo
|
||
|
|
case(2)
|
||
|
|
do ii = 1, elec_alpha_num
|
||
|
|
p2 = occ(ii,1)
|
||
|
|
h2 = p2
|
||
|
|
two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
|
||
|
|
two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
|
||
|
|
enddo
|
||
|
|
do ii = 1, elec_beta_num
|
||
|
|
p2 = occ(ii,2)
|
||
|
|
h2 = p2
|
||
|
|
two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
|
||
|
|
two_body_fact -= 0.5d0 * phase * get_two_e_integral(h1, h2, p2, p1, mo_integrals_map)
|
||
|
|
two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
|
||
|
|
two_body_fact -= 0.5d0 * phase * get_two_e_integral(h2, h1, p1, p2, mo_integrals_map)
|
||
|
|
enddo
|
||
|
|
end select
|
||
|
|
|
||
|
|
else if(degree .eq. 0) then
|
||
|
|
|
||
|
|
do ii = 1, elec_alpha_num
|
||
|
|
e1 = occ(ii,1)
|
||
|
|
do jj = 1, elec_alpha_num
|
||
|
|
e2 = occ(jj,1)
|
||
|
|
two_body_fact += 0.5d0 * get_two_e_integral(e1, e2, e1, e2, mo_integrals_map)
|
||
|
|
two_body_fact -= 0.5d0 * get_two_e_integral(e1, e2, e2, e1, mo_integrals_map)
|
||
|
|
enddo
|
||
|
|
do jj = 1, elec_beta_num
|
||
|
|
e2 = occ(jj,2)
|
||
|
|
two_body_fact += 0.5d0 * get_two_e_integral(e1, e2, e1, e2, mo_integrals_map)
|
||
|
|
two_body_fact += 0.5d0 * get_two_e_integral(e2, e1, e2, e1, mo_integrals_map)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
do ii = 1, elec_beta_num
|
||
|
|
e1 = occ(ii,2)
|
||
|
|
do jj = 1, elec_beta_num
|
||
|
|
e2 = occ(jj,2)
|
||
|
|
two_body_fact += 0.5d0 * get_two_e_integral(e1, e2, e1, e2, mo_integrals_map)
|
||
|
|
two_body_fact -= 0.5d0 * get_two_e_integral(e1, e2, e2, e1, mo_integrals_map)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
end if
|
||
|
|
|
||
|
|
T(i,k,j,l) = two_body_fact
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
! -----------------------------------------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
return
|
||
|
|
end subroutine const_2b
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
subroutine const_Hdiag(n_toselect, Uref, Vref, numalpha_toselect, numbeta_toselect &
|
||
|
|
, A_ik, B_jl, T, Hdiag)
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
integer, intent(in) :: n_toselect
|
||
|
|
integer, intent(in) :: numalpha_toselect(n_toselect), numbeta_toselect(n_toselect)
|
||
|
|
double precision, intent(in) :: Uref(n_det_alpha_unique,n_det_alpha_unique)
|
||
|
|
double precision, intent(in) :: Vref(n_det_beta_unique ,n_det_beta_unique)
|
||
|
|
double precision, intent(in) :: A_ik(n_det_alpha_unique,n_det_alpha_unique)
|
||
|
|
double precision, intent(in) :: B_jl(n_det_beta_unique ,n_det_beta_unique )
|
||
|
|
double precision, intent(in) :: T(n_det_alpha_unique,n_det_alpha_unique,n_det_beta_unique,n_det_beta_unique )
|
||
|
|
double precision, intent(out) :: Hdiag(n_toselect)
|
||
|
|
|
||
|
|
integer :: na, nb
|
||
|
|
integer :: i, j, k, l, ii, jj, n
|
||
|
|
|
||
|
|
na = n_det_alpha_unique
|
||
|
|
nb = n_det_beta_unique
|
||
|
|
|
||
|
|
Hdiag(:) = 0.d0
|
||
|
|
do n = 1, n_toselect
|
||
|
|
ii = numalpha_toselect(n)
|
||
|
|
jj = numbeta_toselect (n)
|
||
|
|
|
||
|
|
do i = 1, na
|
||
|
|
do k = 1, na
|
||
|
|
Hdiag(n) += Uref(i,ii) * Uref(k,ii) * A_ik(i,k)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
do j = 1, nb
|
||
|
|
do l = 1, nb
|
||
|
|
Hdiag(n) += Vref(j,jj) * Vref(l,jj) * B_jl(j,l)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
do i = 1, na
|
||
|
|
do k = 1, na
|
||
|
|
do j = 1, nb
|
||
|
|
do l = 1, nb
|
||
|
|
Hdiag(n) += Uref(i,ii) * Uref(k,ii) * Vref(j,jj) * Vref(l,jj) * T(i,k,j,l)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
enddo
|
||
|
|
|
||
|
|
|
||
|
|
return
|
||
|
|
end subroutine const_Hdiag
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|