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https://gitlab.com/scemama/qp_plugins_scemama.git
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823 lines
26 KiB
FortranFixed
823 lines
26 KiB
FortranFixed
![]() |
program buildpsi_diagSVDit_v0
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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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double precision :: h12
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integer :: i, j, k, l, ii, jj, nn, na, nb
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double precision :: norm_psi, inv_sqrt_norm_psi
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double precision, allocatable :: Uref(:,:), Dref(:), Vtref(:,:), Aref(:,:), Vref(:,:)
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double precision :: E0_av, E0_ap, E0pt2
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double precision :: err0, err_tmp, e_tmp, E0, overlop, E0_old, tol_energy
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double precision :: ctmp, htmp, Ept2
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double precision :: E0_postsvd, overlop_postsvd
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double precision :: norm_coeff_psi, inv_sqrt_norm_coeff_psi
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double precision :: overlopU, overlopU_mat, overlopV, overlopV_mat, overlop_psi
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double precision, allocatable :: Hdiag(:), Hkl(:,:), H0(:,:)
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double precision, allocatable :: psi_postsvd(:), coeff_psi(:), coeff_psi_perturb(:)
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integer :: n_FSVD, n_selected, n_toselect, n_tmp, it_svd, it_svd_max
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integer :: n_selected2
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integer, allocatable :: numalpha_selected(:), numbeta_selected(:)
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integer, allocatable :: numalpha_toselect(:), numbeta_toselect(:)
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integer, allocatable :: numalpha_tmp(:), numbeta_tmp(:)
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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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real(kind=8) :: CPU_tbeg, CPU_tend, CPU_tbeg_it, CPU_tend_it
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real(kind=8) :: CPU_tot_time, CPU_tot_time_it
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real(kind=8) :: speedup, speedup_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 CPU_TIME(CPU_tbeg)
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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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call get_excitation_degree_spin(det1(1,1),det2(1,1),degree,N_int)
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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(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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norm_psi = 0.d0
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do k = 1, N_det
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norm_psi = norm_psi + psi_bilinear_matrix_values(k,i_state) &
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* psi_bilinear_matrix_values(k,i_state)
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enddo
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print *, ' initial norm = ', norm_psi
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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_beta_unique) )
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allocate( Dref(n_det_beta_unique) )
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allocate( Vref(n_det_beta_unique,n_det_beta_unique) )
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allocate( Vtref(n_det_beta_unique,n_det_beta_unique) )
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call svd_s(Aref, size(Aref,1), Uref, size(Uref,1), Dref, Vtref, size(Vtref,1) &
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, n_det_alpha_unique, n_det_beta_unique)
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print *, ' ~~~~~~~~~~~~~~~~~~~~~~~~~~~ '
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print *, ' --- First SVD: ok --- '
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print *, ' ~~~~~~~~~~~~~~~~~~~~~~~~~~~ '
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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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nn = n_det_beta_unique
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! ---------------------------------------------------------------------------------------
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! numerote vectors
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! Full rank
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n_FSVD = nn * nn
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print*, ' Full psi space rank = ', n_FSVD
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! Truncated rank
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n_selected = 20
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n_selected2 = n_selected * n_selected
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print*, ' initial psi space rank = ', n_selected
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allocate( numalpha_selected(n_selected) , numbeta_selected(n_selected) )
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do i = 1, n_selected
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numalpha_selected(i) = i
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numbeta_selected (i) = i
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enddo
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! check SVD error
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err0 = 0.d0
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do j = 1, nn
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do i = 1, n_det_alpha_unique
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err_tmp = 0.d0
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do l = 1, n_selected
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err_tmp = err_tmp + Dref(l) * Uref(i,l) * Vref(j,l)
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enddo
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err_tmp = Aref(i,j) - err_tmp
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err0 += err_tmp * err_tmp
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enddo
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enddo
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print *, ' SVD err (%) = ', 100.d0 * dsqrt(err0/norm_psi)
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deallocate( Aref )
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! perturbative space rank
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k = 0
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n_toselect = nn*nn - n_selected*n_selected
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allocate( numalpha_toselect(n_toselect) , numbeta_toselect(n_toselect) )
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! nondiagonal blocs
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do i = 1, n_selected
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do j = n_selected+1, nn
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k = k + 1
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numalpha_toselect(k) = j
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numbeta_toselect (k) = i
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enddo
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enddo
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do j = 1, n_selected
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do i = n_selected+1, nn
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k = k + 1
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numalpha_toselect(k) = j
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numbeta_toselect (k) = i
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enddo
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enddo
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! diagonal bloc
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do i = n_selected+1, nn
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do j = n_selected+1, nn
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k = k + 1
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numalpha_toselect(k) = j
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numbeta_toselect (k) = i
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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 numeroting '
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stop
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endif
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print*, ' perturbative psi space rank = ', n_toselect
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! ---------------------------------------------------------------------------------------
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!________________________________________________________________________________________________________
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!
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! loop over SVD iterations
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!________________________________________________________________________________________________________
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E0_old = 0.d0
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tol_energy = 1.d0
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it_svd = 0
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it_svd_max = 100
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do while( ( it_svd .lt. it_svd_max) .and. ( tol_energy .gt. 1d-8 ) )
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call CPU_TIME(CPU_tbeg_it)
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call SYSTEM_CLOCK(COUNT=W_tbeg_it, COUNT_RATE=W_ir)
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it_svd = it_svd + 1
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print*, '+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +'
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print*, ' '
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print*, ' iteration', it_svd
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norm_coeff_psi = 0.d0
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do j = 1, n_selected
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norm_coeff_psi += Dref(j) * Dref(j)
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enddo
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inv_sqrt_norm_coeff_psi = 1.d0 / dsqrt(norm_coeff_psi)
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do j = 1, n_selected
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Dref(j) = Dref(j) * inv_sqrt_norm_coeff_psi
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enddo
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allocate( H0(n_selected2,n_selected2) )
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print *, ''
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print *, ''
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print *, ''
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print *, '-- Compute H --'
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call const_psihpsi_postsvd_H0(n_selected, n_selected2, Uref, Vref, H0)
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! avant SVD
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E0 = 0.d0
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do i = 1, n_selected
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ii = (i-1)*n_selected + i
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do j = 1, n_selected
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jj = (j-1)*n_selected + j
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E0 += Dref(j) * H0(jj,ii) * Dref(i)
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enddo
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enddo
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E0_av = E0 + nuclear_repulsion
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print *,' E0 (avant SVD) =', E0_av
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allocate( psi_postsvd(n_selected2) )
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print *, ' --- Diag post-SVD --- '
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call diag_postsvd(n_selected, n_selected2, Dref, H0, E0_postsvd, overlop_postsvd, psi_postsvd)
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print*, ' postsvd energy = ', E0_postsvd
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deallocate( H0 )
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! post-SVD
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print *, ' --- SVD --- '
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!Dref(:) = 0.d0
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call perform_newpostSVD(n_selected, n_selected2, psi_postsvd, Uref, Vref, Dref)
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deallocate( psi_postsvd )
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allocate( H0(n_selected2,n_selected2) )
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print *, ' --- Compute H --- '
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call const_psihpsi_postsvd_H0(n_selected, n_selected2, Uref, Vref, H0)
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E0 = 0.d0
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norm_coeff_psi = 0.d0
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do i = 1, n_selected
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ii = (i-1)*n_selected + i
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do j = 1, n_selected
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jj = (j-1)*n_selected + j
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E0 += Dref(j) * H0(jj,ii) * Dref(i)
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enddo
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norm_coeff_psi += Dref(i) * Dref(i)
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enddo
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E0_ap = E0 + nuclear_repulsion
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print *,' E0 (apres SVD) =', E0_ap
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!print *,' norm =', norm_coeff_psi
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deallocate(H0)
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print *, ' --- Perturbation --- '
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allocate( Hdiag(n_toselect), Hkl(n_selected2,n_toselect) )
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call const_Hdiag_Hkl(n_selected, n_selected2, n_toselect, Uref, Vref, numalpha_toselect, numbeta_toselect, Hdiag, Hkl)
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!do l = 1, n_toselect
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! na = numalpha_toselect(l)
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! nb = numbeta_toselect (l)
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! print *, na, nb, Hdiag(l)
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!enddo
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! evaluate the coefficients for all the vectors
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allocate( coeff_psi_perturb(n_toselect) )
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ept2 = 0.d0
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do ii = 1, n_toselect
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!na = numalpha_toselect(ii)
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!nb = numbeta_toselect (ii)
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ctmp = 0.d0
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do i = 1, n_selected
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l = (i-1)*n_selected + i
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ctmp += Dref(i) * Hkl(l,ii)
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enddo
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coeff_psi_perturb(ii) = ctmp / ( E0_ap - (Hdiag(ii)+nuclear_repulsion) )
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ept2 += ctmp*ctmp / ( E0_ap - (Hdiag(ii)+nuclear_repulsion) )
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enddo
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E0pt2 = E0_ap + ept2
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print *, ' perturb energy = ', E0pt2, ept2
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tol_energy = 100.d0 * dabs(E0pt2-E0_old) / dabs(E0pt2)
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E0_old = E0pt2
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deallocate( Hdiag, Hkl)
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print *, ' --- SVD --- '
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call perform_newSVD(n_selected, n_selected2, n_toselect, numalpha_toselect, numbeta_toselect, coeff_psi_perturb, Uref, Vref, Dref)
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deallocate( coeff_psi_perturb )
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write(11,'(i5,4x,4(f22.15,2x))') it_svd, E0_av, E0_postsvd, E0_ap, E0pt2
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call CPU_TIME(CPU_tend_it)
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call SYSTEM_CLOCK(COUNT=W_tend_it, COUNT_RATE=W_ir)
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CPU_tot_time_it = CPU_tend_it - CPU_tbeg_it
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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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speedup_it = CPU_tot_time_it / W_tot_time_it
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print '(//, 3X, "elapsed time = ", 1PE10.3, " min.", /, &
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& 3X, "CPU time = ", 1PE10.3, " min.", /, &
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& 3X, "speed up = ", 1PE10.3,//)', W_tot_time_it/60.d0, CPU_tot_time_it/60.d0, speedup_it
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end do
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!________________________________________________________________________________________________________
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!________________________________________________________________________________________________________
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deallocate( Uref, Vref, Dref )
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call CPU_TIME(CPU_tend)
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call SYSTEM_CLOCK(COUNT=W_tend, COUNT_RATE=W_ir)
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CPU_tot_time = CPU_tend - CPU_tbeg
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W_tot_time = real(W_tend - W_tbeg, kind=8) / real(W_ir, kind=8)
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speedup = CPU_tot_time / W_tot_time
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print *,' ___________________________________________________________________'
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print '(//,3X,"Execution avec ",i2," threads")',nb_taches
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print '(//, 3X, "elapsed time = ", 1PE10.3, " min.", /, &
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& 3X, "CPU time = ", 1PE10.3, " min.", /, &
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& 3X, "speed up = ", 1PE10.3 ,// )', W_tot_time/60.d0, CPU_tot_time/60.d0, speedup
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print *,' ___________________________________________________________________'
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end
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subroutine const_psihpsi_postsvd_H0(n_selected, n_selected2, Uref, Vref, H0)
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USE OMP_LIB
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implicit none
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integer, intent(in) :: n_selected, n_selected2
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double precision, intent(in) :: Uref(n_det_alpha_unique,n_det_beta_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(n_selected2,n_selected2)
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integer(bit_kind) :: det1(N_int,2), det2(N_int,2)
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integer :: i, j, k, l, degree
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integer :: ii0, jj0, ii, jj, n, m, np, mp
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integer :: nn0, mm0, nn, mm, ind_gs
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double precision :: h12, x
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double precision, allocatable :: H0_tmp(:,:)
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H0(:,:) = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(n,np,nn0,nn,ii0,jj0,x,m,mp,mm0,mm,ii,jj,i,j,k,l,h12,det1,det2,H0_tmp,degree) &
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!$OMP SHARED(n_det_alpha_unique,n_det_beta_unique,psi_det_alpha_unique,psi_det_beta_unique, &
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!$OMP N_int,n_selected,n_selected2,Uref,Vref,H0 )
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allocate( H0_tmp(n_selected2,n_selected2) )
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H0_tmp(:,:) = 0.d0
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!$OMP DO COLLAPSE(2) SCHEDULE(DYNAMIC,8)
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do i = 1, n_det_alpha_unique
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do k = 1, n_det_alpha_unique
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det1(:,1) = psi_det_alpha_unique(:,i)
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||
|
det2(:,1) = psi_det_alpha_unique(:,k)
|
||
|
call get_excitation_degree_spin(det1(1,1),det2(1,1),degree,N_int)
|
||
|
if (degree .gt. 2) then
|
||
|
cycle
|
||
|
endif
|
||
|
do j = 1, n_det_beta_unique
|
||
|
det1(:,2) = psi_det_beta_unique(:,j)
|
||
|
do l = 1, n_det_beta_unique
|
||
|
det2(:,2) = psi_det_beta_unique(:,l)
|
||
|
call get_excitation_degree(det1,det2,degree,N_int)
|
||
|
if (degree .gt. 2) then
|
||
|
cycle
|
||
|
endif
|
||
|
! !!!
|
||
|
call i_H_j(det1, det2, N_int, h12)
|
||
|
! !!!
|
||
|
! ~~~ H0 ~~~
|
||
|
do n = 1, n_selected
|
||
|
nn0 = (n-1)*n_selected
|
||
|
do np = 1, n_selected
|
||
|
nn = nn0 + np
|
||
|
x = Uref(k,n) * Vref(l,np) * h12
|
||
|
do m = 1, n_selected
|
||
|
mm0 = (m-1)*n_selected
|
||
|
do mp = 1, n_selected
|
||
|
mm = mm0 + mp
|
||
|
H0_tmp(mm,nn) += Uref(i,m) * Vref(j,mp) * x
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
! ~~~ ~~~~~~ ~~~
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
!$OMP END DO
|
||
|
!$OMP CRITICAL
|
||
|
do n = 1, n_selected2
|
||
|
do m = 1, n_selected2
|
||
|
H0(m,n) += H0_tmp(m,n)
|
||
|
enddo
|
||
|
enddo
|
||
|
!$OMP END CRITICAL
|
||
|
deallocate( H0_tmp )
|
||
|
!$OMP END PARALLEL
|
||
|
|
||
|
return
|
||
|
end subroutine const_psihpsi_postsvd_H0
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
subroutine diag_postsvd(n_selected, n_selected2, Dref, H0, E0, overlop, psi_postsvd )
|
||
|
|
||
|
USE OMP_LIB
|
||
|
|
||
|
implicit none
|
||
|
|
||
|
integer, intent(in) :: n_selected, n_selected2
|
||
|
double precision, intent(in) :: H0(n_selected2,n_selected2)
|
||
|
double precision, intent(in) :: Dref(n_det_beta_unique)
|
||
|
double precision, intent(out) :: E0, overlop, psi_postsvd(n_selected2)
|
||
|
|
||
|
integer(bit_kind) :: det1(N_int,2), det2(N_int,2)
|
||
|
integer :: i, j, k, l, degree
|
||
|
integer :: ii0, jj0, ii, jj, n, m, np, mp
|
||
|
integer :: nn0, mm0, nn, mm, ind_gs
|
||
|
double precision :: h12, x
|
||
|
|
||
|
double precision, allocatable :: eigvec0(:,:), eigval0(:), check_ov(:)
|
||
|
|
||
|
! diagonalize H0
|
||
|
allocate( eigvec0(n_selected2,n_selected2), eigval0(n_selected2) )
|
||
|
call lapack_diag(eigval0, eigvec0, H0, n_selected2, n_selected2)
|
||
|
|
||
|
! get the postsvd ground state
|
||
|
allocate( check_ov(n_selected2) )
|
||
|
do l = 1, n_selected2
|
||
|
overlop = 0.d0
|
||
|
do i = 1, n_selected
|
||
|
ii = n_selected*(i-1) + i
|
||
|
overlop = overlop + eigvec0(ii,l) * Dref(i)
|
||
|
enddo
|
||
|
check_ov(l) = dabs(overlop)
|
||
|
enddo
|
||
|
ind_gs = MAXLOC( check_ov, DIM=1 )
|
||
|
!ind_gs = 1
|
||
|
overlop = check_ov(ind_gs)
|
||
|
E0 = eigval0(ind_gs)+nuclear_repulsion
|
||
|
psi_postsvd = eigvec0(:,ind_gs)
|
||
|
|
||
|
deallocate( check_ov, eigvec0, eigval0 )
|
||
|
|
||
|
return
|
||
|
end subroutine diag_postsvd
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
subroutine const_Hdiag_Hkl(n_selected, n_selected2, n_toselect, Uref, Vref, numalpha_toselect, numbeta_toselect, Hdiag, Hkl)
|
||
|
|
||
|
implicit none
|
||
|
|
||
|
integer, intent(in) :: n_selected, n_selected2, n_toselect
|
||
|
integer, intent(in) :: numalpha_toselect(n_toselect), numbeta_toselect(n_toselect)
|
||
|
double precision, intent(in) :: Uref(n_det_alpha_unique,n_det_beta_unique)
|
||
|
double precision, intent(in) :: Vref(n_det_beta_unique ,n_det_beta_unique)
|
||
|
double precision, intent(out) :: Hdiag(n_toselect), Hkl(n_selected2,n_toselect)
|
||
|
|
||
|
integer(bit_kind) :: det1(N_int,2)
|
||
|
integer(bit_kind) :: det2(N_int,2)
|
||
|
integer :: degree
|
||
|
|
||
|
integer :: i, j, k, l
|
||
|
integer :: ii0, jj0, ii, jj, n, m, np, mp
|
||
|
double precision :: h12, y
|
||
|
|
||
|
double precision, allocatable :: Hdiag_tmp(:), Hkl_tmp(:,:)
|
||
|
|
||
|
|
||
|
Hdiag(:) = 0.d0
|
||
|
Hkl(:,:) = 0.d0
|
||
|
|
||
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||
|
!$OMP PRIVATE(n,ii0,jj0,y,m,mp,ii,jj,i,j,k,l,h12,det1,det2,Hdiag_tmp,Hkl_tmp,degree) &
|
||
|
!$OMP SHARED(n_det_alpha_unique,n_det_beta_unique,psi_det_alpha_unique,psi_det_beta_unique, &
|
||
|
!$OMP N_int,n_selected,n_toselect,Uref,Vref,numalpha_toselect,numbeta_toselect, &
|
||
|
!$OMP Hkl,Hdiag,n_selected2 )
|
||
|
allocate( Hdiag_tmp(n_toselect), Hkl_tmp(n_selected2,n_toselect) )
|
||
|
Hdiag_tmp(:) = 0.d0
|
||
|
Hkl_tmp(:,:) = 0.d0
|
||
|
!$OMP DO COLLAPSE(2) SCHEDULE(DYNAMIC,8)
|
||
|
do i = 1, n_det_alpha_unique
|
||
|
do k = 1, n_det_alpha_unique
|
||
|
det1(:,1) = psi_det_alpha_unique(:,i)
|
||
|
det2(:,1) = psi_det_alpha_unique(:,k)
|
||
|
! !!!
|
||
|
! ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~
|
||
|
call get_excitation_degree_spin(det1(1,1),det2(1,1),degree,N_int)
|
||
|
if (degree .gt. 2) then
|
||
|
cycle
|
||
|
endif
|
||
|
! ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~
|
||
|
! !!!
|
||
|
do j = 1, n_det_beta_unique
|
||
|
det1(:,2) = psi_det_beta_unique(:,j)
|
||
|
do l = 1, n_det_beta_unique
|
||
|
det2(:,2) = psi_det_beta_unique(:,l)
|
||
|
! !!!
|
||
|
! ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~
|
||
|
call get_excitation_degree(det1,det2,degree,N_int)
|
||
|
if (degree .gt. 2) then
|
||
|
cycle
|
||
|
endif
|
||
|
! ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~
|
||
|
! !!!
|
||
|
call i_H_j(det1, det2, N_int, h12)
|
||
|
! ~ ~ ~ H ~ ~ ~
|
||
|
do n = 1, n_toselect
|
||
|
ii0 = numalpha_toselect(n)
|
||
|
jj0 = numbeta_toselect (n)
|
||
|
y = Uref(k,ii0) * Vref(l,jj0) * h12
|
||
|
! Hdiag
|
||
|
Hdiag_tmp(n) += y * Uref(i,ii0) * Vref(j,jj0)
|
||
|
do m = 1, n_selected
|
||
|
ii = (m-1)*n_selected
|
||
|
do mp = 1, n_selected
|
||
|
jj = ii + mp
|
||
|
! Hkl
|
||
|
Hkl_tmp(jj,n) += Uref(i,m) * Vref(j,mp) * y
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
! ~ ~ ~ ! ! ! ~ ~ ~
|
||
|
enddo
|
||
|
enddo
|
||
|
! !!!
|
||
|
enddo
|
||
|
enddo
|
||
|
!$OMP END DO
|
||
|
!$OMP CRITICAL
|
||
|
do n = 1, n_toselect
|
||
|
Hdiag(n) += Hdiag_tmp(n)
|
||
|
do m = 1, n_selected2
|
||
|
Hkl(m,n) += Hkl_tmp(m,n)
|
||
|
enddo
|
||
|
enddo
|
||
|
!$OMP END CRITICAL
|
||
|
deallocate( Hdiag_tmp,Hkl_tmp )
|
||
|
!$OMP END PARALLEL
|
||
|
|
||
|
end subroutine const_Hdiag_Hkl
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
subroutine perform_newSVD(n_selected, n_selected2, n_toselect, numalpha_toselect, numbeta_toselect, coeff_psi_perturb, Uref, Vref, Dref)
|
||
|
|
||
|
USE OMP_LIB
|
||
|
|
||
|
integer, intent(in) :: n_selected, n_toselect, n_selected2
|
||
|
integer, intent(in) :: numalpha_toselect(n_toselect), numbeta_toselect(n_toselect)
|
||
|
double precision, intent(in) :: coeff_psi_perturb(n_toselect)
|
||
|
double precision, intent(inout) :: Uref(n_det_alpha_unique,n_det_beta_unique)
|
||
|
double precision, intent(inout) :: Vref(n_det_beta_unique ,n_det_beta_unique)
|
||
|
double precision, intent(inout) :: Dref(n_det_beta_unique)
|
||
|
|
||
|
integer :: mm, nn, i, j, ii0, ii, l, jj, na, nb
|
||
|
double precision :: err0, err_norm, err_tmp, norm_tmp
|
||
|
double precision :: overlopU_mat, overlopV_mat, overlopU, overlopV
|
||
|
double precision, allocatable :: S_mat(:,:), SxVt(:,:)
|
||
|
double precision, allocatable :: U_svd(:,:), V_svd(:,:)
|
||
|
double precision, allocatable :: U_newsvd(:,:), V_newsvd(:,:), Vt_newsvd(:,:), D_newsvd(:), A_newsvd(:,:)
|
||
|
|
||
|
mm = n_det_alpha_unique
|
||
|
nn = n_det_beta_unique
|
||
|
|
||
|
allocate( U_svd(mm,nn) , V_svd(nn,nn) , S_mat(nn,nn) )
|
||
|
|
||
|
U_svd(:,:) = Uref(:,:)
|
||
|
V_svd(:,:) = Vref(:,:)
|
||
|
S_mat(:,:) = 0.d0
|
||
|
norm_tmp = 0.d0
|
||
|
do j = 1, n_det_beta_unique
|
||
|
S_mat(j,j) = Dref(j)
|
||
|
norm_tmp += S_mat(j,j)*S_mat(j,j)
|
||
|
enddo
|
||
|
do l = 1, n_toselect
|
||
|
na = numalpha_toselect(l)
|
||
|
nb = numbeta_toselect (l)
|
||
|
S_mat(na,nb) = coeff_psi_perturb(l)
|
||
|
norm_tmp += S_mat(na,nb)*S_mat(na,nb)
|
||
|
enddo
|
||
|
|
||
|
print*, ' norm de S_mat =', norm_tmp
|
||
|
!norm_tmp = 1.d0/dsqrt(norm_tmp)
|
||
|
!do i = 1, nn
|
||
|
! do j = 1, nn
|
||
|
! S_mat(j,i) = S_mat(j,i) * norm_tmp
|
||
|
! enddo
|
||
|
!enddo
|
||
|
|
||
|
|
||
|
! first compute S_mat x transpose(V_svd)
|
||
|
allocate( SxVt(nn,nn) )
|
||
|
call dgemm( 'N', 'T', nn, nn, nn, 1.d0 &
|
||
|
, S_mat , size(S_mat,1) &
|
||
|
, V_svd , size(V_svd,1) &
|
||
|
, 0.d0, SxVt, size(SxVt ,1) )
|
||
|
! then compute U_svd x SxVt
|
||
|
allocate( A_newsvd(mm,nn) )
|
||
|
call dgemm( 'N', 'N', mm, nn, nn, 1.d0 &
|
||
|
, U_svd , size(U_svd ,1) &
|
||
|
, SxVt , size(SxVt ,1) &
|
||
|
, 0.d0, A_newsvd, size(A_newsvd,1) )
|
||
|
deallocate( SxVt )
|
||
|
|
||
|
! perform new SVD
|
||
|
allocate( U_newsvd(mm,nn), Vt_newsvd(nn,nn), D_newsvd(nn) )
|
||
|
call svd_s( A_newsvd, size(A_newsvd,1), U_newsvd, size(U_newsvd,1), D_newsvd, Vt_newsvd, size(Vt_newsvd,1), mm, nn)
|
||
|
print *, ' +++ new perturbative SVD is performed +++ '
|
||
|
allocate( V_newsvd(nn,nn) )
|
||
|
do l = 1, nn
|
||
|
do j = 1, nn
|
||
|
V_newsvd(j,l) = Vt_newsvd(l,j)
|
||
|
enddo
|
||
|
enddo
|
||
|
|
||
|
! check SVD error
|
||
|
err0 = 0.d0
|
||
|
err_norm = 0.d0
|
||
|
do j = 1, nn
|
||
|
do i = 1, mm
|
||
|
err_tmp = 0.d0
|
||
|
do l = 1, nn
|
||
|
err_tmp = err_tmp + D_newsvd(l) * U_newsvd(i,l) * V_newsvd(j,l)
|
||
|
enddo
|
||
|
err_tmp = A_newsvd(i,j) - err_tmp
|
||
|
err0 += err_tmp * err_tmp
|
||
|
err_norm += A_newsvd(i,j) * A_newsvd(i,j)
|
||
|
enddo
|
||
|
enddo
|
||
|
print *, ' SVD err (%) = ', 100.d0 * dsqrt(err0/err_norm)
|
||
|
print *, ' ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ '
|
||
|
|
||
|
|
||
|
do l = 1, nn
|
||
|
Dref(l) = D_newsvd(l)
|
||
|
Uref(:,l) = U_newsvd(:,l)
|
||
|
Vref(:,l) = V_newsvd(:,l)
|
||
|
enddo
|
||
|
!print *, Dref(:)
|
||
|
|
||
|
|
||
|
overlopU_mat = 0.d0
|
||
|
overlopV_mat = 0.d0
|
||
|
do i = 1, nn
|
||
|
do j = 1, nn
|
||
|
overlopU = 0.d0
|
||
|
do ii = 1, mm
|
||
|
overlopU += Uref(ii,j) * Uref(ii,i)
|
||
|
enddo
|
||
|
overlopU_mat += overlopU
|
||
|
overlopV = 0.d0
|
||
|
do ii = 1, nn
|
||
|
overlopV += Vref(ii,j) * Vref(ii,i)
|
||
|
enddo
|
||
|
overlopV_mat += overlopV
|
||
|
enddo
|
||
|
enddo
|
||
|
print *, 'overlop U =', overlopU_mat
|
||
|
print *, 'overlop V =', overlopV_mat
|
||
|
|
||
|
|
||
|
deallocate( U_newsvd, V_newsvd, Vt_newsvd, D_newsvd, A_newsvd )
|
||
|
|
||
|
return
|
||
|
|
||
|
end subroutine perform_newSVD
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
subroutine perform_newpostSVD(n_selected, n_selected2, psi_postsvd, Uref, Vref, Dref)
|
||
|
|
||
|
USE OMP_LIB
|
||
|
|
||
|
integer, intent(in) :: n_selected, n_selected2
|
||
|
double precision, intent(in) :: psi_postsvd(n_selected2)
|
||
|
double precision, intent(inout) :: Uref(n_det_alpha_unique,n_det_beta_unique)
|
||
|
double precision, intent(inout) :: Vref(n_det_beta_unique ,n_det_beta_unique)
|
||
|
double precision, intent(inout) :: Dref(n_det_beta_unique)
|
||
|
|
||
|
integer :: mm, nn, i, j, ii0, ii, l, jj, na, nb
|
||
|
double precision :: err0, err_norm, err_tmp, norm_tmp
|
||
|
double precision :: overlopU_mat, overlopV_mat, overlopU, overlopV
|
||
|
double precision, allocatable :: S_mat(:,:), SxVt(:,:)
|
||
|
double precision, allocatable :: U_svd(:,:), V_svd(:,:)
|
||
|
double precision, allocatable :: U_newsvd(:,:), V_newsvd(:,:), Vt_newsvd(:,:), D_newsvd(:), A_newsvd(:,:)
|
||
|
|
||
|
mm = n_det_alpha_unique
|
||
|
nn = n_det_beta_unique
|
||
|
|
||
|
allocate( U_svd(mm,n_selected) , V_svd(nn,n_selected) , S_mat(n_selected,n_selected) )
|
||
|
|
||
|
U_svd(:,:) = Uref(:,1:n_selected)
|
||
|
V_svd(:,:) = Vref(:,1:n_selected)
|
||
|
S_mat(:,:) = 0.d0
|
||
|
do i = 1, n_selected
|
||
|
ii = (i-1)*n_selected
|
||
|
do j = 1, n_selected
|
||
|
jj = ii + j
|
||
|
S_mat(i,j) = psi_postsvd(jj)
|
||
|
enddo
|
||
|
enddo
|
||
|
|
||
|
! first compute S_mat x transpose(V_svd)
|
||
|
allocate( SxVt(n_selected,nn) )
|
||
|
call dgemm( 'N', 'T', n_selected, nn, n_selected, 1.d0 &
|
||
|
, S_mat , size(S_mat,1) &
|
||
|
, V_svd , size(V_svd,1) &
|
||
|
, 0.d0, SxVt, size(SxVt ,1) )
|
||
|
! then compute U_svd x SxVt
|
||
|
allocate( A_newsvd(mm,nn) )
|
||
|
call dgemm( 'N', 'N', mm, nn, n_selected, 1.d0 &
|
||
|
, U_svd , size(U_svd ,1) &
|
||
|
, SxVt , size(SxVt ,1) &
|
||
|
, 0.d0, A_newsvd, size(A_newsvd,1) )
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deallocate( SxVt )
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! perform new SVD
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allocate( U_newsvd(mm,nn), Vt_newsvd(nn,nn), D_newsvd(nn) )
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call svd_s( A_newsvd, size(A_newsvd,1), U_newsvd, size(U_newsvd,1), D_newsvd, Vt_newsvd, size(Vt_newsvd,1), mm, nn)
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print *, ' +++ new SVD is performed +++ '
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allocate( V_newsvd(nn,nn) )
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do l = 1, nn
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do j = 1, nn
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V_newsvd(j,l) = Vt_newsvd(l,j)
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enddo
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enddo
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! check SVD error
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err0 = 0.d0
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err_norm = 0.d0
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do j = 1, nn
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do i = 1, mm
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err_tmp = 0.d0
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do l = 1, n_selected
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err_tmp = err_tmp + D_newsvd(l) * U_newsvd(i,l) * V_newsvd(j,l)
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enddo
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err_tmp = A_newsvd(i,j) - err_tmp
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err0 += err_tmp * err_tmp
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err_norm += A_newsvd(i,j) * A_newsvd(i,j)
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enddo
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enddo
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print *, ' SVD err (%) = ', 100.d0 * dsqrt(err0/err_norm)
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print *, ' ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ '
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do l = 1, n_selected
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Dref(l) = D_newsvd(l)
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Uref(:,l) = U_newsvd(:,l)
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Vref(:,l) = V_newsvd(:,l)
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enddo
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! print *, Dref(:)
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|
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overlopU_mat = 0.d0
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overlopV_mat = 0.d0
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|
do i = 1, nn
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|
do j = 1, nn
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|
overlopU = 0.d0
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do ii = 1, mm
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overlopU += Uref(ii,j) * Uref(ii,i)
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|
enddo
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|
overlopU_mat += overlopU
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||
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overlopV = 0.d0
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do ii = 1, nn
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|
overlopV += Vref(ii,j) * Vref(ii,i)
|
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|
enddo
|
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|
overlopV_mat += overlopV
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||
|
enddo
|
||
|
enddo
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|
print *, 'overlop U =', overlopU_mat
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|
print *, 'overlop V =', overlopV_mat
|
||
|
|
||
|
|
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|
deallocate( U_newsvd, V_newsvd, Vt_newsvd, D_newsvd, A_newsvd )
|
||
|
|
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|
return
|
||
|
|
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|
end subroutine perform_newpostSVD
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