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https://gitlab.com/scemama/qp_plugins_scemama.git
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327 lines
8.4 KiB
Fortran
327 lines
8.4 KiB
Fortran
program kl_H_kl_v2
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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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integer :: ii, ia, ib
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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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double precision, allocatable :: Hdiag(:)
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integer :: ibeg_alpha, ibeg_beta, iend_alpha, iend_beta
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integer :: n_toselect, na_max, nb_max
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integer, allocatable :: numalpha_toselect(:), numbeta_toselect(:)
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double precision :: t_beg, t_end
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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 *, ' CISD matrix:', n_det_alpha_unique,'x',n_det_beta_unique
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print *, ' N det :', N_det
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print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
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allocate( Aref(n_det_alpha_unique,n_det_beta_unique) )
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Aref(:,:) = 0.d0
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do k = 1, N_det
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i = psi_bilinear_matrix_rows(k)
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j = psi_bilinear_matrix_columns(k)
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Aref(i,j) = psi_bilinear_matrix_values(k,i_state)
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enddo
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! ---------------------------------------------------------------------------------------
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! ---------------------------------------------------------------------------------------
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! 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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deallocate( Aref , Dref )
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allocate( Vref(n_det_beta_unique,n_det_beta_unique) )
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do l = 1, n_det_beta_unique
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do i = 1, n_det_beta_unique
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Vref(i,l) = Vtref(l,i)
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enddo
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enddo
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deallocate( Vtref )
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ibeg_alpha = 1
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iend_alpha = 100
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!iend_alpha = n_det_alpha_unique
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ibeg_beta = 1
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iend_beta = 100
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!iend_beta = n_det_beta_unique
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na_max = iend_alpha - ibeg_alpha + 1
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nb_max = iend_beta - ibeg_beta + 1
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n_toselect = na_max * nb_max
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print *, ' na_max = ', na_max
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print *, ' nb_max = ', nb_max
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print *, ' n_toselect = ', n_toselect
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allocate( numalpha_toselect(n_toselect) , numbeta_toselect(n_toselect) )
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k = 0
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do i = ibeg_alpha, iend_alpha
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do j = ibeg_beta, iend_beta
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k = k + 1
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numalpha_toselect(k) = i
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numbeta_toselect (k) = j
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enddo
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enddo
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if( k.ne.n_toselect ) then
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print *, " error in numbering"
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stop
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endif
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allocate( Hdiag(n_toselect) )
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! get < u_k v_l | H | u_k v_l > for all vectors
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call const_Hdiag(na_max, nb_max, n_toselect, Uref, Vref, numalpha_toselect, numbeta_toselect, Hdiag)
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open( UNIT=11, FILE="klHkl_v2.dat", ACTION="WRITE")
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do i = 1, n_toselect
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write(11, '(2(I5,2X), 5X, E15.7)') numalpha_toselect(i), numbeta_toselect(i), Hdiag(i)
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enddo
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close(11)
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deallocate( Uref, Vref )
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deallocate( numalpha_toselect, numbeta_toselect, Hdiag )
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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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end
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subroutine const_Hdiag(na_max, nb_max, n_toselect, Uref, Vref, numalpha_toselect, numbeta_toselect, Hdiag)
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implicit none
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integer, intent(in) :: n_toselect, na_max, nb_max
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integer, intent(in) :: numalpha_toselect(n_toselect), numbeta_toselect(n_toselect)
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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) :: Hdiag(n_toselect)
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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, n
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double precision :: h12, xtmp
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double precision, allocatable :: Hmat_diag(:,:), Vt(:,:), bl1_tmp(:,:,:)
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double precision, allocatable :: Ut(:,:), tmp0(:,:,:) , Hmat_diag_tmp(:,:)
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double precision :: t1, t2, t3, t4
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print *, ""
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print *, " start const_Hdiag"
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call wall_time(t1)
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na = n_det_alpha_unique
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nb = n_det_beta_unique
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allocate(Hmat_diag(na_max,nb_max))
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Hmat_diag = 0.d0
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allocate( bl1_tmp(na,na,nb_max) )
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bl1_tmp = 0.d0
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allocate( Vt(nb_max,nb) )
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do i = 1, nb
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do n = 1, nb_max
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Vt(n,i) = Vref(i,n)
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enddo
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enddo
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,j,k,l,n,h12,det1,det2,degree,tmp0) &
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!$OMP SHARED(na,nb,psi_det_alpha_unique,psi_det_beta_unique, &
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!$OMP N_int,nb_max,Vt,bl1_tmp)
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allocate( tmp0(na,na,nb_max) )
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tmp0 = 0.d0
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!$OMP DO
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do l = 1, nb
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det2(:,2) = psi_det_beta_unique(:,l)
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do j = 1, nb
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det1(:,2) = psi_det_beta_unique(:,j)
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call get_excitation_degree_spin(det1(1,2),det2(1,2),degree,N_int)
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if(degree .gt. 2) cycle
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do k = 1, na
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det2(:,1) = psi_det_alpha_unique(:,k)
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do i = 1, na
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det1(:,1) = psi_det_alpha_unique(:,i)
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call get_excitation_degree(det1,det2,degree,N_int)
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if(degree .gt. 2) cycle
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call i_H_j(det1, det2, N_int, h12)
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if( h12 .eq. 0.d0) cycle
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do n = 1, nb_max
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tmp0(i,k,n) += h12 * Vt(n,j) * Vt(n,l)
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enddo
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP CRITICAL
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do n = 1, nb_max
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do k = 1, na
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do i = 1, na
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bl1_tmp(i,k,n) += tmp0(i,k,n)
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enddo
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate( tmp0 )
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!$OMP END PARALLEL
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deallocate(Vt)
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call wall_time(t2)
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print *, " end bl1_tmp after (min) ", (t2-t1)/60.
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allocate( Ut(na,na_max) )
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Ut(1:na,1:na_max) = Uref(1:na,1:na_max)
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allocate( tmp0(na,nb_max,na_max) )
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call DGEMM('T', 'N', na*nb_max, na_max, na, 1.d0, &
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bl1_tmp, size(bl1_tmp,1), Ut, size(Ut,1), &
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0.d0, tmp0, size(tmp0,1)*size(tmp0,2) )
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deallocate( bl1_tmp )
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call wall_time(t3)
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print *, " end DGEMM after (min) ", (t3-t2)/60.
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(k,m,n,Hmat_diag_tmp) &
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!$OMP SHARED(na,na_max,nb_max,Ut,tmp0,Hmat_diag)
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allocate( Hmat_diag_tmp(na_max,nb_max) )
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Hmat_diag_tmp = 0.d0
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!$OMP DO
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do n = 1, nb_max
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do m = 1, na_max
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do k = 1, na
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Hmat_diag_tmp(m,n) += tmp0(k,n,m) * Ut(k,m)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP CRITICAL
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do n = 1, nb_max
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do m = 1, na_max
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Hmat_diag(m,n) += Hmat_diag_tmp(m,n)
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate( Hmat_diag_tmp )
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!$OMP END PARALLEL
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deallocate( tmp0 , Ut )
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Hdiag(:) = 0.d0
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do m = 1, n_toselect
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ii = numalpha_toselect(m)
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jj = numbeta_toselect (m)
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Hdiag(m) = Hmat_diag(ii,jj)
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enddo
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deallocate( Hmat_diag )
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call wall_time(t4)
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print *, " end const_Hdiag after (min) ", (t4-t3)/60.
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print *, ""
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print *, " total time (min) ", (t4-t1)/60.
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print *, ""
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return
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end subroutine const_Hdiag
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