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https://gitlab.com/scemama/qp_plugins_scemama.git
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504 lines
15 KiB
Fortran
504 lines
15 KiB
Fortran
program psiSVD_naiv1by1_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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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, Em, norm
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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, jj, ia, ib, ja, jb
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double precision, allocatable :: Hdiag(:), H0_1d(:), H0_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 :: n_selected, n_toselect, n_tmp, na_max, nb_max
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integer, allocatable :: numalpha_selected(:), numbeta_selected(:)
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integer, allocatable :: numalpha_tmp(:), numbeta_tmp(:)
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double precision :: t_beg, t_end
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integer(kind=8) :: W_tbeg, W_tend, W_tbeg_it, W_tend_it, W_ir
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real(kind=8) :: W_tot_time, W_tot_time_it
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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 SYSTEM_CLOCK(COUNT=W_tbeg, COUNT_RATE=W_ir)
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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 *, ' CI 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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! 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 cpu_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 cpu_time(t_end)
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print *, " SVD is performed after (min)", (t_end-t_beg)/60.
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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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deallocate( Aref )
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! ---------------------------------------------------------------------------------------
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! *** PARAMETERS *** !
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na_max = n_det_alpha_unique
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nb_max = n_det_beta_unique
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! *** ***** *** !
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print *, ' na_max = ', na_max
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print *, ' nb_max = ', nb_max
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! ---------------------------------------------------------------------------------------
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! initial wavefunction: psi_0
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n_selected = 1
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allocate( numalpha_selected(n_selected) , numbeta_selected(n_selected) )
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numalpha_selected(1) = 1
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numbeta_selected (1) = 1
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! ---------------------------------------------------------------------------------------
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! ---------------------------------------------------------------------------------------
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! construnc the initial basis to select phi_1 from the FSVD
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n_toselect = min(na_max,nb_max) - n_selected
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print *, ' toselect = ', n_toselect
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print *, ' to trun = ', n_det_alpha_unique*n_det_beta_unique - na_max*nb_max
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! ---------------------------------------------------------------------------------------
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! ---------------------------------------------------------------------------------------
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! read < u_k v_l | H | u_k v_l > for all vectors
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allocate( Hdiag(n_toselect) , H0(n_selected,n_selected) )
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n_tmp = n_det_alpha_unique * n_det_beta_unique - 1
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open( unit=11, FILE="klHkl_v1.dat", ACTION="READ")
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!open( unit=11, FILE="klHkl_v2.dat", ACTION="READ")
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read(11,*) i, i, E0
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H0(1,1) = E0
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do i = 1, n_tmp
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read(11,*) ia, ib, ctmp
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if( ia .eq. ib ) then
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ii = ia - 1
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Hdiag(ii) = ctmp
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!print *, ia, ib , Hdiag(ia-1)
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endif
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enddo
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close(11)
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! ---------------------------------------------------------------------------------------
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E0 = E0 + nuclear_repulsion
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Em = E0
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print*, ' space dimen = ', n_selected
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print*, ' ground state Em = ', Em
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print*, ' ground state E0 = ', E0
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na_new = 1
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nb_new = 1
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ind_new = 0
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!________________________________________________________________________________________________________
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!
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! increase the size of psi0 iteratively
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!________________________________________________________________________________________________________
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! *** PARAMETERS *** !
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rank_max = min( na_max , nb_max ) - 1
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! *** ***** *** !
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if( rank_max .gt. n_toselect ) then
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print *, " rank_max should be less then n_toselect"
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stop
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endif
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do while( n_selected .lt. rank_max )
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call SYSTEM_CLOCK(COUNT=W_tbeg_it, COUNT_RATE=W_ir)
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print*, ' '
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print*, ' new iteration '
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if( n_toselect .lt. 1 ) then
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print*, ' ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ '
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print*, ' no more vectors to construct a new basis '
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print*, ' ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ '
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stop
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else
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! ---------------------------------------------------------------------------------------
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! select a new vector
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na_new += 1
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nb_new += 1
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ind_new += 1
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print *, ' best vector', na_new, nb_new
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! < psi_old | H | delta_psi >
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allocate( H0_1d(n_selected) )
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call const_H0_1d(na_new, nb_new, na_max, nb_max, n_selected, Uref, Vref, numalpha_selected, numbeta_selected, H0_1d)
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! ---------------------------------------------------------------------------------------
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! ---------------------------------------------------------------------------------------
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! new psi
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allocate( numalpha_tmp(n_selected), numbeta_tmp(n_selected) )
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allocate( H0_tmp(n_selected,n_selected) )
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numalpha_tmp(:) = numalpha_selected(:)
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numbeta_tmp (:) = numbeta_selected (:)
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H0_tmp (:,:) = H0 (:,:)
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deallocate( numalpha_selected, numbeta_selected, H0 )
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n_tmp = n_selected
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n_selected = n_selected + 1
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allocate( numalpha_selected(n_selected) , numbeta_selected(n_selected) )
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allocate( H0(n_selected,n_selected) )
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H0(:,:) = 0.d0
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do l = 1, n_tmp
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numalpha_selected(l) = numalpha_tmp(l)
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numbeta_selected (l) = numbeta_tmp (l)
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enddo
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H0(1:n_tmp,1:n_tmp) = H0_tmp(1:n_tmp,1:n_tmp)
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deallocate( numalpha_tmp, numbeta_tmp, H0_tmp )
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numalpha_selected(n_selected) = na_new
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numbeta_selected (n_selected) = nb_new
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H0(1:n_tmp,n_selected) = H0_1d(1:n_tmp)
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H0(n_selected,1:n_tmp) = H0_1d(1:n_tmp)
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deallocate( H0_1d )
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H0(n_selected,n_selected) = Hdiag(ind_new)
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! ---------------------------------------------------------------------------------------
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! ---------------------------------------------------------------------------------------
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! energy without diag
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! < psi | psi >
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norm = 0.d0
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do j = 1, n_selected
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ja = numalpha_selected(j)
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jb = numbeta_selected (j)
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if(ja.eq.jb) norm = norm + Dref(ja)*Dref(jb)
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enddo
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! < psi | H | psi >
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Em = 0.d0
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do j = 1, n_selected
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ja = numalpha_selected(j)
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jb = numbeta_selected (j)
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if(ja.eq.jb) then
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do i = 1, n_selected
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ia = numalpha_selected(i)
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ib = numbeta_selected (i)
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if(ia.eq.ib) Em = Em + Dref(ja) * H0(j,i) * Dref(ia)
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enddo
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endif
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enddo
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! Em = < psi | H | psi > / < psi | psi >
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Em = Em / norm + nuclear_repulsion
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! ---------------------------------------------------------------------------------------
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! ---------------------------------------------------------------------------------------
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! energy with diag
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allocate( eigvec0(n_selected,n_selected), eigval0(n_selected) )
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call lapack_diag(eigval0, eigvec0, H0, n_selected, n_selected)
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! get the postsvd ground state
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allocate( check_ov(n_selected) )
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do l = 1, n_selected
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overlop = 0.d0
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do i = 1, n_selected
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ia = numalpha_selected(i)
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ib = numbeta_selected (i)
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if( ia .eq. ib ) overlop = overlop + eigvec0(i,l) * Dref(ia)
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enddo
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check_ov(l) = dabs(overlop)
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enddo
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ind_gs = MAXLOC( check_ov, DIM=1 )
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overlop = check_ov(ind_gs)
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E0 = eigval0(ind_gs)+nuclear_repulsion
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print*, ' space dimen = ', n_selected
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print*, ' E bef diag = ', Em
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print*, ' E aft diag = ', E0
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print*, ' overlop = ', overlop
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print*, ' index = ', ind_gs
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do i = 1, n_selected
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print *, eigvec0(i,ind_gs)
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enddo
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!coeff_psi(:) = eigvec0(:,ind_gs)
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deallocate( check_ov, eigval0, eigvec0 )
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! ---------------------------------------------------------------------------------------
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write(211, '( 3(I5,3X), 4(F15.8,3X) )') n_selected, na_new, nb_new, Em, E0, overlop
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! ---------------------------------------------------------------------------------------
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! remove selected pair | na_new nb_new >
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n_toselect = n_toselect - 1
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print*, ' rank to select = ', n_toselect
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! ---------------------------------------------------------------------------------------
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endif
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call SYSTEM_CLOCK(COUNT=W_tend_it, COUNT_RATE=W_ir)
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W_tot_time_it = real(W_tend_it-W_tbeg_it, kind=8) / real(W_ir, kind=8)
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print*, " "
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print*, " elapsed time (min) = ", W_tot_time_it/60.d0
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end do
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!________________________________________________________________________________________________________
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!________________________________________________________________________________________________________
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call SYSTEM_CLOCK(COUNT=W_tend, COUNT_RATE=W_ir)
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W_tot_time = real(W_tend - W_tbeg, kind=8) / real(W_ir, kind=8)
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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 *, " total elapsed time (min) = ", W_tot_time/60.d0
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print *, ' ___________________________________________________________________'
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deallocate( Dref )
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deallocate( Uref, Vref )
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!deallocate( coeff_psi )
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deallocate( numalpha_selected, numbeta_selected )
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deallocate( H0, Hdiag )
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end
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subroutine const_H0_1d(na_new, nb_new, na_max, nb_max, n_selected, Uref, Vref, numalpha_selected, numbeta_selected, H0_1d)
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implicit none
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integer, intent(in) :: na_new, nb_new, na_max, nb_max, n_selected
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integer, intent(in) :: numalpha_selected(n_selected), numbeta_selected(n_selected)
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double precision, intent(in) :: Uref(n_det_alpha_unique,n_det_alpha_unique)
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double precision, intent(in) :: Vref(n_det_beta_unique ,n_det_beta_unique)
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double precision, intent(out) :: H0_1d(n_selected)
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integer(bit_kind) :: det1(N_int,2)
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integer(bit_kind) :: det2(N_int,2)
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integer :: degree, na, nb
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integer :: i, j, k, l, ii, jj, m
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double precision :: h12
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double precision, allocatable :: Hmat_kl(:,:), tmp1(:,:), tmp2(:,:)
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double precision, allocatable :: U1d(:), V1d(:)
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double precision, allocatable :: Utmp(:,:), Vtmp(:,:)
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double precision :: ti, tf
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print *, ""
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print *, " start const_H0_1d"
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call wall_time(ti)
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na = n_det_alpha_unique
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nb = n_det_beta_unique
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allocate( U1d(na) , V1d(nb) )
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U1d(1:na) = Uref(1:na,na_new)
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V1d(1:nb) = Vref(1:nb,nb_new)
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allocate( tmp1(na,nb) )
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tmp1 = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,j,k,l,h12,det1,det2,degree,tmp2) &
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!$OMP SHARED(na,nb,psi_det_alpha_unique,psi_det_beta_unique, &
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!$OMP N_int,U1d,V1d,tmp1)
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allocate( tmp2(na,nb) )
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tmp2 = 0.d0
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!$OMP DO
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do l = 1, nb
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det2(:,2) = psi_det_beta_unique(:,l)
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do j = 1, nb
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det1(:,2) = psi_det_beta_unique(:,j)
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call get_excitation_degree_spin(det1(1,2),det2(1,2),degree,N_int)
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if(degree .gt. 2) cycle
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do k = 1, na
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det2(:,1) = psi_det_alpha_unique(:,k)
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do i = 1, na
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det1(:,1) = psi_det_alpha_unique(:,i)
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call get_excitation_degree(det1,det2,degree,N_int)
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if(degree .gt. 2) cycle
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call i_H_j(det1, det2, N_int, h12)
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if( h12 .eq. 0.d0) cycle
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tmp2(i,j) += h12 * U1d(k) * V1d(l)
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP CRITICAL
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do j = 1, nb
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do i = 1, na
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tmp1(i,j) += tmp2(i,j)
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate( tmp2 )
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!$OMP END PARALLEL
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deallocate( U1d , V1d )
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! tmp2(j,m) = sum_i tmp1(i,j) x Uref(i,m)
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allocate( Utmp(na,na_max) )
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Utmp(1:na,1:na_max) = Uref(1:na,1:na_max)
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allocate( tmp2(nb,na_max) )
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call DGEMM('T', 'N', nb, na_max, na, 1.d0, &
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tmp1, size(tmp1,1), Utmp, size(Utmp,1), &
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0.d0, tmp2, size(tmp2,1) )
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deallocate( tmp1 )
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deallocate( Utmp )
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! Hmat_kl(m,n) = sum_j tmp2(j,m) x Vref(j,n)
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allocate( Vtmp(nb,nb_max) )
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Vtmp(1:nb,1:nb_max) = Vref(1:nb,1:nb_max)
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allocate( Hmat_kl(na_max,nb_max) )
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call DGEMM('T', 'N', na_max, nb_max, nb, 1.d0, &
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tmp2, size(tmp2,1), Vtmp, size(Vtmp,1), &
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0.d0, Hmat_kl, size(Hmat_kl,1) )
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deallocate( tmp2 )
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deallocate( Vtmp )
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do m = 1, n_selected
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ii = numalpha_selected(m)
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jj = numbeta_selected (m)
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H0_1d(m) = Hmat_kl(ii,jj)
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enddo
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deallocate( Hmat_kl )
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call wall_time(tf)
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print *, " end const_H0_1d after (min) ", (tf-ti)/60.
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print *, ""
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return
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end subroutine const_H0_1d
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