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https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-12-23 12:54:35 +01:00
335 lines
9.8 KiB
FortranFixed
335 lines
9.8 KiB
FortranFixed
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program psiSVD_naivBbyB_v2
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BEGIN_DOC
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! diagonal H in the FSVD space
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END_DOC
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implicit none
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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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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, tol_h
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integer :: na, nb
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integer :: n_FSVD, n_TSVD
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integer :: i, j, k, l
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double precision, allocatable :: Uref(:,:), Dref(:), Vtref(:,:), Aref(:,:), Vref(:,:)
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double precision :: t_beg, t_end
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call wall_time(t_beg)
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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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na = n_det_alpha_unique
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nb = n_det_beta_unique
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n_FSVD = min(na,nb)
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! ---------------------------------------------------------------------------------------
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! construct the initial CI matrix
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!
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print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
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print *, ' CI matrix:', na, 'x', nb
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print *, ' N det :', N_det
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print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
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allocate( Aref(na,nb) )
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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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!
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allocate( Uref(na,na), Dref(n_FSVD), Vtref(nb,nb) )
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call svd_s(Aref, size(Aref,1), Uref, size(Uref,1), Dref, Vtref, size(Vtref,1), na, nb)
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deallocate( Aref )
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allocate( Vref(n_det_beta_unique,n_det_beta_unique) )
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do l = 1, nb
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do i = 1, nb
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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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tol_h = 1d-12
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do i = 2, n_FSVD, 10
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call diag_hsvd(i, n_FSVD, tol_h, Uref, Vref, Dref)
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enddo
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call diag_hsvd(n_FSVD, n_FSVD, tol_h, Uref, Vref, Dref)
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deallocate( Dref, Uref, Vref )
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call wall_time(t_end)
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print *, ' '
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print *, " total elapsed time (min) = ", (t_end-t_beg)/60.d0
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end
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! ____________________________________________________________________________________________________________
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!
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! H_svd(a,b,c,d) = sum_{i,j,k,l} H_det(i,j,k,l) U(i,a) V(j,b) U(k,c) V(l,d)
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!
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subroutine diag_hsvd(n_TSVD, n_FSVD, tol_h, Uref, Vref, Dref)
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implicit none
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integer, intent(in) :: n_TSVD, n_FSVD
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double precision, intent(in) :: tol_h
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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(in) :: Dref(n_FSVD)
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integer(bit_kind) :: det1(N_int,2), det2(N_int,2)
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integer :: degree
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double precision :: h12, x
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integer :: na, nb, n_selec
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integer :: i, j, k, l
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integer :: a, b, c, d
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double precision, allocatable :: H_SVD(:,:,:,:)
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double precision, allocatable :: tmp1(:,:,:,:), tmp2(:,:,:,:)
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integer :: ii, ind_gs
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double precision :: E0, overlop
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double precision, allocatable :: eigvec(:,:), eigval(:), check_ov(:)
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double precision :: t1, t2, t3
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na = n_det_alpha_unique
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nb = n_det_beta_unique
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n_selec = n_TSVD * n_TSVD
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! ---------------------------------------------------------------------------------------
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!
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call wall_time(t1)
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print *, ''
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print *, ' start const psiHpsi in SVD space ...'
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allocate( tmp1(nb,nb,n_TSVD,n_TSVD) )
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tmp1(:,:,:,:) = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(a, c, i, j, k, l, h12, x, 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, n_TSVD, tol_h, Uref, tmp1)
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allocate( tmp2(nb,nb,n_TSVD,n_TSVD) )
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tmp2(:,:,:,:) = 0.d0
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!$OMP DO COLLAPSE(2) SCHEDULE(DYNAMIC,8)
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do l = 1, nb
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do j = 1, nb
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det2(:,2) = psi_det_beta_unique(:,l)
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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(dabs(h12) .lt. tol_h) cycle
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! tmp2(j,l,a,c) = sum_{i,k} H(i,j,k,l) U(i,a) U(k,c)
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do c = 1, n_TSVD
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x = Uref(k,c) * h12
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if(dabs(x) .lt. tol_h) cycle
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do a = 1, n_TSVD
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tmp2(j,l,a,c) += Uref(i,a) * x
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enddo
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enddo
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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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! tmp1 = tmp2
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!$OMP CRITICAL
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do a = 1, n_TSVD
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do c = 1, n_TSVD
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do l = 1, nb
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do j = 1, nb
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tmp1(j,l,a,c) += tmp2(j,l,a,c)
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enddo
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enddo
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate( tmp2 )
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!$OMP END PARALLEL
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! tmp2_{l,a,c,b} = sum_{j} tmp1_{j,l,a,c} V_{j,b}
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allocate( tmp2(nb,n_TSVD,n_TSVD,n_TSVD) )
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call DGEMM('T', 'N', nb*n_TSVD*n_TSVD, n_TSVD, nb, 1.d0 &
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, tmp1, size(tmp1,1) &
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, Vref, size(Vref,1) &
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, 0.d0, tmp2, size(tmp2,1)*size(tmp2,2)*size(tmp2,3) )
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deallocate(tmp1)
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! tmp1_{d,a,c,b} = sum_{l} tmp2_{l,a,c,b} V_{l,d}
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allocate( tmp1(n_TSVD,n_TSVD,n_TSVD,n_TSVD) )
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call DGEMM('T', 'N', n_TSVD*n_TSVD*n_TSVD, n_TSVD, nb, 1.d0 &
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, tmp2, size(tmp2,1) &
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, Vref, size(Vref,1) &
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, 0.d0, tmp1, size(tmp1,1)*size(tmp1,2)*size(tmp1,3) )
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deallocate( tmp2 )
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allocate( H_SVD(n_TSVD,n_TSVD,n_TSVD,n_TSVD) )
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H_SVD(:,:,:,:) = 0.d0
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do d = 1, n_TSVD
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do c = 1, n_TSVD
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do b = 1, n_TSVD
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do a = 1, n_TSVD
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H_SVD(a,b,c,d) = tmp1(d,a,c,b)
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enddo
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enddo
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enddo
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enddo
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deallocate( tmp1 )
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call wall_time(t2)
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print *, ' end const psiHpsi in SVD space after (min)', (t2-t1)/60.d0
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print *, ''
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!
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! ---------------------------------------------------------------------------------------
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! ---------------------------------------------------------------------------------------
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!
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print *, ''
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print *, ' diagonalize psiHpsi in SVD space ...'
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allocate( eigvec(n_selec,n_selec), eigval(n_selec) )
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call lapack_diag(eigval, eigvec, H_SVD, n_selec, n_selec)
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deallocate(H_SVD)
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! get the postsvd ground state
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allocate( check_ov(n_selec) )
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do l = 1, n_selec
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overlop = 0.d0
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do i = 1, n_TSVD
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ii = i + (i-1) * n_TSVD
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overlop = overlop + eigvec(ii,l) * Dref(i)
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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 = eigval(ind_gs) + nuclear_repulsion
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print *, ' - - - - - - - - - - - - '
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print *, ' n_TSVD = ', n_TSVD
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print *, ' space dimen = ', n_selec
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print *, ' gs num = ', ind_gs
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print *, ' overlop = ', overlop
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print *, ' diag energy = ', E0
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print *, ' eigen vector: '
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do i = 1, n_selec
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print *, eigvec(i,ind_gs)
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enddo
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print *, ' - - - - - - - - - - - - '
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write(222, *) n_TSVD, n_selec, E0, overlop
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deallocate( check_ov, eigval, eigvec )
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call wall_time(t3)
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print *, ' end diag in SVD space after (min)', (t3-t2)/60.d0
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print *, ''
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!
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! ---------------------------------------------------------------------------------------
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return
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end subroutine diag_hsvd
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! ____________________________________________________________________________________________________________
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! ____________________________________________________________________________________________________________
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! ! ---------------------------------------------------------------------------------------
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! ! H0 in det basis
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!
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! call wall_time(ti)
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! print *, ''
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! print *, ' start const psiHpsi in det space ...'
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!
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! tol_h = 1d-15
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! allocate( H0_det(na,nb,na,nb) )
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! H0_det(:,:,:,:) = 0.d0
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!
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! !$OMP PARALLEL DEFAULT(NONE) &
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! !$OMP PRIVATE(i, j, k, l, h12, det1, det2, degree) &
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! !$OMP SHARED(na, nb, psi_det_alpha_unique,psi_det_beta_unique, &
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! !$OMP N_int, H0, tol_h)
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! !$OMP DO COLLAPSE(2) SCHEDULE(DYNAMIC,8)
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! do l = 1, nb
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! do j = 1, nb
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! det2(:,2) = psi_det_beta_unique(:,l)
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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(dabs(h12) .lt. tol_h) cycle
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! H0(i,j,k,l) = h12
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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 END PARALLEL
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!
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! call wall_time(tf)
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! print *, ' end const psiHpsi in det space after (min)', (ti-tf)/60.d0
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! print *, ''
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! ! ---------------------------------------------------------------------------------------
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