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added tc_bi_ortho
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00081668f2
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@ -0,0 +1,500 @@
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! ---
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subroutine davidson_general_diag_dressed_ext_rout_nonsym_b1space(u_in, H_jj, Dress_jj,energies, sze, N_st, N_st_diag_in, converged, hcalc)
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use mmap_module
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BEGIN_DOC
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! Generic modified-Davidson diagonalization
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!
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! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
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!
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! u_in : guess coefficients on the various states. Overwritten on exit by right eigenvectors
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!
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! sze : Number of determinants
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!
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! N_st : Number of eigenstates
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!
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! N_st_diag_in : Number of states in which H is diagonalized. Assumed > N_st
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!
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! Initial guess vectors are not necessarily orthonormal
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!
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! hcalc subroutine to compute W = H U (see routine hcalc_template for template of input/output)
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END_DOC
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implicit none
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integer, intent(in) :: sze, N_st, N_st_diag_in
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double precision, intent(in) :: H_jj(sze),Dress_jj(sze)
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logical, intent(inout) :: converged
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double precision, intent(inout) :: u_in(sze,N_st_diag_in)
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double precision, intent(out) :: energies(N_st)
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external hcalc
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character*(16384) :: write_buffer
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integer :: iter, N_st_diag
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integer :: i, j, k, l, m
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integer :: iter2, itertot
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logical :: disk_based
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integer :: shift, shift2, itermax
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integer :: nproc_target
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integer :: order(N_st_diag_in)
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double precision :: to_print(2,N_st)
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double precision :: r1, r2, alpha
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double precision :: cpu, wall
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double precision :: cmax
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double precision :: energy_shift(N_st_diag_in*davidson_sze_max)
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double precision, allocatable :: U(:,:)
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double precision, allocatable :: y(:,:), h(:,:), lambda(:)
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double precision, allocatable :: residual_norm(:)
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double precision :: lambda_tmp
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integer, allocatable :: i_omax(:)
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double precision, allocatable :: U_tmp(:), overlap(:)
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double precision, allocatable :: W(:,:)
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!double precision, pointer :: W(:,:)
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double precision, external :: u_dot_v, u_dot_u
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include 'constants.include.F'
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N_st_diag = N_st_diag_in
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! print*,'trial vector'
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do i = 1, sze
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if(isnan(u_in(i,1)))then
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print*,'pb in input vector of davidson_general_ext_rout_nonsym_b1space'
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print*,i,u_in(i,1)
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stop
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else if (dabs(u_in(i,1)).lt.1.d-16)then
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u_in(i,1) = 0.d0
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endif
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enddo
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, y, h, lambda
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if(N_st_diag*3 > sze) then
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print *, 'error in Davidson :'
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print *, 'Increase n_det_max_full to ', N_st_diag*3
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stop -1
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endif
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itermax = max(2, min(davidson_sze_max, sze/N_st_diag)) + 1
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provide threshold_nonsym_davidson
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call write_time(6)
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write(6,'(A)') ''
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write(6,'(A)') 'Davidson Diagonalization'
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write(6,'(A)') '------------------------'
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write(6,'(A)') ''
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! Find max number of cores to fit in memory
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! -----------------------------------------
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nproc_target = nproc
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double precision :: rss
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integer :: maxab
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maxab = sze
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m=1
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disk_based = .False.
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call resident_memory(rss)
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do
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r1 = 8.d0 * &! bytes
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( dble(sze)*(N_st_diag*itermax) &! U
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+ 1.d0*dble(sze*m)*(N_st_diag*itermax) &! W
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+ 2.d0*(N_st_diag*itermax)**2 &! h,y
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+ 2.d0*(N_st_diag*itermax) &! s2,lambda
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+ 1.d0*(N_st_diag) &! residual_norm
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! In H_S2_u_0_nstates_zmq
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+ 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on collector
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+ 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on slave
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+ 0.5d0*maxab &! idx0 in H_S2_u_0_nstates_openmp_work_*
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+ nproc_target * &! In OMP section
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( 1.d0*(N_int*maxab) &! buffer
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+ 3.5d0*(maxab) ) &! singles_a, singles_b, doubles, idx
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) / 1024.d0**3
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if(nproc_target == 0) then
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call check_mem(r1, irp_here)
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nproc_target = 1
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exit
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endif
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if(r1+rss < qp_max_mem) then
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exit
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endif
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if(itermax > 4) then
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itermax = itermax - 1
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else if (m==1.and.disk_based_davidson) then
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m = 0
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disk_based = .True.
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itermax = 6
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else
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nproc_target = nproc_target - 1
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endif
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enddo
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nthreads_davidson = nproc_target
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TOUCH nthreads_davidson
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call write_int(6, N_st, 'Number of states')
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call write_int(6, N_st_diag, 'Number of states in diagonalization')
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call write_int(6, sze, 'Number of basis functions')
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call write_int(6, nproc_target, 'Number of threads for diagonalization')
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call write_double(6, r1, 'Memory(Gb)')
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if(disk_based) then
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print *, 'Using swap space to reduce RAM'
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endif
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!---------------
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write(6,'(A)') ''
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write_buffer = '====='
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do i=1,N_st
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write_buffer = trim(write_buffer)//' ================ ==========='
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enddo
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write(6,'(A)') write_buffer(1:6+41*N_st)
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write_buffer = 'Iter'
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do i=1,N_st
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write_buffer = trim(write_buffer)//' Energy Residual '
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enddo
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write(6,'(A)') write_buffer(1:6+41*N_st)
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write_buffer = '====='
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do i=1,N_st
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write_buffer = trim(write_buffer)//' ================ ==========='
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enddo
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write(6,'(A)') write_buffer(1:6+41*N_st)
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! ---
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allocate( W(sze,N_st_diag*itermax) )
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allocate( &
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! Large
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U(sze,N_st_diag*itermax), &
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! Small
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h(N_st_diag*itermax,N_st_diag*itermax), &
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y(N_st_diag*itermax,N_st_diag*itermax), &
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lambda(N_st_diag*itermax), &
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residual_norm(N_st_diag), &
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i_omax(N_st) &
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)
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U = 0.d0
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h = 0.d0
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y = 0.d0
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lambda = 0.d0
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residual_norm = 0.d0
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ASSERT (N_st > 0)
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ASSERT (N_st_diag >= N_st)
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ASSERT (sze > 0)
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! Davidson iterations
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! ===================
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converged = .False.
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! Initialize from N_st to N_st_diag with gaussian random numbers
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! to be sure to have overlap with any eigenvectors
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do k = N_st+1, N_st_diag
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u_in(k,k) = 10.d0
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do i = 1, sze
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call random_number(r1)
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call random_number(r2)
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r1 = dsqrt(-2.d0*dlog(r1))
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r2 = dtwo_pi*r2
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u_in(i,k) = r1*dcos(r2)
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enddo
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enddo
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! Normalize all states
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do k = 1, N_st_diag
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call normalize(u_in(1,k), sze)
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enddo
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! Copy from the guess input "u_in" to the working vectors "U"
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do k = 1, N_st_diag
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do i = 1, sze
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U(i,k) = u_in(i,k)
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enddo
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enddo
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! ---
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itertot = 0
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do while (.not.converged)
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itertot = itertot + 1
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if(itertot == 8) then
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exit
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endif
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do iter = 1, itermax-1
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shift = N_st_diag * (iter-1)
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shift2 = N_st_diag * iter
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if( (iter > 1) .or. (itertot == 1) ) then
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! Gram-Schmidt to orthogonalize all new guess with the previous vectors
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call ortho_qr(U, size(U, 1), sze, shift2)
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call ortho_qr(U, size(U, 1), sze, shift2)
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! W = H U
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call hcalc(W(1,shift+1), U(1,shift+1), N_st_diag, sze)
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call dress_calc(W(1,shift+1), Dress_jj, U(1,shift+1), N_st_diag, sze)
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else
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! Already computed in update below
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continue
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endif
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! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
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! -------------------------------------------
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call dgemm( 'T', 'N', shift2, shift2, sze, 1.d0 &
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, U, size(U, 1), W, size(W, 1) &
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, 0.d0, h, size(h, 1) )
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! Diagonalize h y = lambda y
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! ---------------------------
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call diag_nonsym_right(shift2, h(1,1), size(h, 1), y(1,1), size(y, 1), lambda(1), size(lambda, 1))
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! Express eigenvectors of h in the determinant basis:
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! ---------------------------------------------------
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! y(:,k) = rk
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! U(:,k) = Bk
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! U(:,shift2+k) = Rk = Bk x rk
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call dgemm( 'N', 'N', sze, N_st_diag, shift2, 1.d0 &
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, U, size(U, 1), y, size(y, 1) &
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, 0.d0, U(1,shift2+1), size(U, 1) )
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do k = 1, N_st_diag
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call normalize(U(1,shift2+k), sze)
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enddo
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! ---
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! select the max overlap
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!
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! start test ------------------------------------------------------------------------
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!
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!double precision, allocatable :: Utest(:,:), Otest(:)
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!allocate( Utest(sze,shift2), Otest(shift2) )
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!call dgemm( 'N', 'N', sze, shift2, shift2, 1.d0 &
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! , U, size(U, 1), y, size(y, 1), 0.d0, Utest(1,1), size(Utest, 1) )
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!do k = 1, shift2
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! call normalize(Utest(1,k), sze)
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!enddo
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!do j = 1, sze
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! write(455, '(100(1X, F16.10))') (Utest(j,k), k=1,shift2)
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!enddo
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!do k = 1, shift2
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! Otest(k) = 0.d0
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! do i = 1, sze
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! Otest(k) += Utest(i,k) * u_in(i,1)
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! enddo
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! Otest(k) = dabs(Otest(k))
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! print *, ' Otest =', k, Otest(k), lambda(k)
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!enddo
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!deallocate(Utest, Otest)
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!
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! end test ------------------------------------------------------------------------
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!
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! TODO
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! state_following is more efficient
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do l = 1, N_st
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allocate( overlap(N_st_diag) )
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do k = 1, N_st_diag
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overlap(k) = 0.d0
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do i = 1, sze
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overlap(k) = overlap(k) + U(i,shift2+k) * u_in(i,l)
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enddo
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overlap(k) = dabs(overlap(k))
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!print *, ' overlap =', k, overlap(k)
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enddo
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lambda_tmp = 0.d0
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do k = 1, N_st_diag
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if(overlap(k) .gt. lambda_tmp) then
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i_omax(l) = k
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lambda_tmp = overlap(k)
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endif
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enddo
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deallocate(overlap)
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if(lambda_tmp .lt. 0.7d0) then
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print *, ' very small overlap ...', l, i_omax(l)
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print *, ' max overlap = ', lambda_tmp
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stop
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endif
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if(i_omax(l) .ne. l) then
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print *, ' !!! WARNONG !!!'
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print *, ' index of state', l, i_omax(l)
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endif
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enddo
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! y(:,k) = rk
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! W(:,k) = H x Bk
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! W(:,shift2+k) = H x Bk x rk
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! = Wk
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call dgemm( 'N', 'N', sze, N_st_diag, shift2, 1.d0 &
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, W, size(W, 1), y, size(y, 1) &
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, 0.d0, W(1,shift2+1), size(W, 1) )
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! ---
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! Compute residual vector and davidson step
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! -----------------------------------------
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
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do k = 1, N_st_diag
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do i = 1, sze
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U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k)) / max(H_jj(i)-lambda(k), 1.d-2)
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enddo
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if(k <= N_st) then
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l = k
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residual_norm(k) = u_dot_u(U(1,shift2+l), sze)
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to_print(1,k) = lambda(l)
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to_print(2,k) = residual_norm(l)
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endif
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enddo
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!$OMP END PARALLEL DO
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!residual_norm(1) = u_dot_u(U(1,shift2+1), sze)
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!to_print(1,1) = lambda(1)
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!to_print(2,1) = residual_norm(1)
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if( (itertot > 1) .and. (iter == 1) ) then
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!don't print
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continue
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else
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write(*, '(1X, I3, 1X, 100(1X, F16.10, 1X, F16.10, 1X, F16.10))') iter-1, to_print(1:2,1:N_st)
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endif
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! Check convergence
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if(iter > 1) then
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converged = dabs(maxval(residual_norm(1:N_st))) < threshold_nonsym_davidson
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endif
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do k = 1, N_st
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if(residual_norm(k) > 1.e8) then
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print *, 'Davidson failed'
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stop -1
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endif
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enddo
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if(converged) then
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exit
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endif
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logical, external :: qp_stop
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if(qp_stop()) then
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converged = .True.
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exit
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endif
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enddo ! loop over iter
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! Re-contract U and update W
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! --------------------------------
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call dgemm( 'N', 'N', sze, N_st_diag, shift2, 1.d0 &
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, W, size(W, 1), y, size(y, 1) &
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, 0.d0, u_in, size(u_in, 1) )
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do k = 1, N_st_diag
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do i = 1, sze
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W(i,k) = u_in(i,k)
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enddo
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enddo
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call dgemm( 'N', 'N', sze, N_st_diag, shift2, 1.d0 &
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, U, size(U, 1), y, size(y, 1) &
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, 0.d0, u_in, size(u_in, 1) )
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do k = 1, N_st_diag
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do i = 1, sze
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U(i,k) = u_in(i,k)
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enddo
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enddo
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call ortho_qr(U, size(U, 1), sze, N_st_diag)
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call ortho_qr(U, size(U, 1), sze, N_st_diag)
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do j = 1, N_st_diag
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k = 1
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do while( (k < sze) .and. (U(k,j) == 0.d0) )
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k = k+1
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enddo
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if(U(k,j) * u_in(k,j) < 0.d0) then
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do i = 1, sze
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W(i,j) = -W(i,j)
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enddo
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endif
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enddo
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enddo ! loop over while
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! ---
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do k = 1, N_st
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energies(k) = lambda(k)
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enddo
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write_buffer = '====='
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do i = 1, N_st
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write_buffer = trim(write_buffer)//' ================ ==========='
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enddo
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write(6,'(A)') trim(write_buffer)
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write(6,'(A)') ''
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call write_time(6)
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deallocate(W)
|
||||
deallocate(U, h, y, lambda, residual_norm, i_omax)
|
||||
|
||||
FREE nthreads_davidson
|
||||
|
||||
end subroutine davidson_general_ext_rout_nonsym_b1space
|
||||
|
||||
! ---
|
||||
|
||||
subroutine dress_calc(v,dress,u,N_st,sze)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Routine that computed the action of the diagonal dressing dress
|
||||
!
|
||||
! WARNING :: v is not initialiazed !!!
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze
|
||||
double precision, intent(in) :: u(sze,N_st),dress(sze)
|
||||
double precision, intent(inout) :: v(sze,N_st)
|
||||
integer :: i,istate
|
||||
|
||||
do istate = 1, N_st
|
||||
do i = 1, sze
|
||||
v(i,istate) += dress(i) * u(i,istate)
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
473
src/dav_general_mat/dav_ext_rout_nonsym_B1space.irp.f
Normal file
473
src/dav_general_mat/dav_ext_rout_nonsym_B1space.irp.f
Normal file
@ -0,0 +1,473 @@
|
||||
|
||||
! ---
|
||||
|
||||
subroutine davidson_general_ext_rout_nonsym_b1space(u_in, H_jj, energies, sze, N_st, N_st_diag_in, converged, hcalc)
|
||||
|
||||
use mmap_module
|
||||
|
||||
BEGIN_DOC
|
||||
! Generic modified-Davidson diagonalization
|
||||
!
|
||||
! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
!
|
||||
! u_in : guess coefficients on the various states. Overwritten on exit by right eigenvectors
|
||||
!
|
||||
! sze : Number of determinants
|
||||
!
|
||||
! N_st : Number of eigenstates
|
||||
!
|
||||
! N_st_diag_in : Number of states in which H is diagonalized. Assumed > N_st
|
||||
!
|
||||
! Initial guess vectors are not necessarily orthonormal
|
||||
!
|
||||
! hcalc subroutine to compute W = H U (see routine hcalc_template for template of input/output)
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: sze, N_st, N_st_diag_in
|
||||
double precision, intent(in) :: H_jj(sze)
|
||||
logical, intent(inout) :: converged
|
||||
double precision, intent(inout) :: u_in(sze,N_st_diag_in)
|
||||
double precision, intent(out) :: energies(N_st)
|
||||
external hcalc
|
||||
|
||||
character*(16384) :: write_buffer
|
||||
integer :: iter, N_st_diag
|
||||
integer :: i, j, k, l, m
|
||||
integer :: iter2, itertot
|
||||
logical :: disk_based
|
||||
integer :: shift, shift2, itermax
|
||||
integer :: nproc_target
|
||||
integer :: order(N_st_diag_in)
|
||||
double precision :: to_print(2,N_st)
|
||||
double precision :: r1, r2, alpha
|
||||
double precision :: cpu, wall
|
||||
double precision :: cmax
|
||||
double precision :: energy_shift(N_st_diag_in*davidson_sze_max)
|
||||
double precision, allocatable :: U(:,:)
|
||||
double precision, allocatable :: y(:,:), h(:,:), lambda(:)
|
||||
double precision, allocatable :: residual_norm(:)
|
||||
|
||||
double precision :: lambda_tmp
|
||||
integer, allocatable :: i_omax(:)
|
||||
double precision, allocatable :: U_tmp(:), overlap(:)
|
||||
|
||||
double precision, allocatable :: W(:,:)
|
||||
!double precision, pointer :: W(:,:)
|
||||
double precision, external :: u_dot_v, u_dot_u
|
||||
|
||||
|
||||
include 'constants.include.F'
|
||||
|
||||
N_st_diag = N_st_diag_in
|
||||
! print*,'trial vector'
|
||||
do i = 1, sze
|
||||
if(isnan(u_in(i,1)))then
|
||||
print*,'pb in input vector of davidson_general_ext_rout_nonsym_b1space'
|
||||
print*,i,u_in(i,1)
|
||||
stop
|
||||
else if (dabs(u_in(i,1)).lt.1.d-16)then
|
||||
u_in(i,1) = 0.d0
|
||||
endif
|
||||
enddo
|
||||
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, y, h, lambda
|
||||
if(N_st_diag*3 > sze) then
|
||||
print *, 'error in Davidson :'
|
||||
print *, 'Increase n_det_max_full to ', N_st_diag*3
|
||||
stop -1
|
||||
endif
|
||||
|
||||
itermax = max(2, min(davidson_sze_max, sze/N_st_diag)) + 1
|
||||
|
||||
provide threshold_nonsym_davidson
|
||||
call write_time(6)
|
||||
write(6,'(A)') ''
|
||||
write(6,'(A)') 'Davidson Diagonalization'
|
||||
write(6,'(A)') '------------------------'
|
||||
write(6,'(A)') ''
|
||||
|
||||
|
||||
! Find max number of cores to fit in memory
|
||||
! -----------------------------------------
|
||||
|
||||
nproc_target = nproc
|
||||
double precision :: rss
|
||||
integer :: maxab
|
||||
maxab = sze
|
||||
|
||||
m=1
|
||||
disk_based = .False.
|
||||
call resident_memory(rss)
|
||||
do
|
||||
r1 = 8.d0 * &! bytes
|
||||
( dble(sze)*(N_st_diag*itermax) &! U
|
||||
+ 1.d0*dble(sze*m)*(N_st_diag*itermax) &! W
|
||||
+ 2.d0*(N_st_diag*itermax)**2 &! h,y
|
||||
+ 2.d0*(N_st_diag*itermax) &! s2,lambda
|
||||
+ 1.d0*(N_st_diag) &! residual_norm
|
||||
! In H_S2_u_0_nstates_zmq
|
||||
+ 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on collector
|
||||
+ 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on slave
|
||||
+ 0.5d0*maxab &! idx0 in H_S2_u_0_nstates_openmp_work_*
|
||||
+ nproc_target * &! In OMP section
|
||||
( 1.d0*(N_int*maxab) &! buffer
|
||||
+ 3.5d0*(maxab) ) &! singles_a, singles_b, doubles, idx
|
||||
) / 1024.d0**3
|
||||
|
||||
if(nproc_target == 0) then
|
||||
call check_mem(r1, irp_here)
|
||||
nproc_target = 1
|
||||
exit
|
||||
endif
|
||||
|
||||
if(r1+rss < qp_max_mem) then
|
||||
exit
|
||||
endif
|
||||
|
||||
if(itermax > 4) then
|
||||
itermax = itermax - 1
|
||||
! else if (m==1.and.disk_based_davidson) then
|
||||
! m = 0
|
||||
! disk_based = .True.
|
||||
! itermax = 6
|
||||
else
|
||||
nproc_target = nproc_target - 1
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
nthreads_davidson = nproc_target
|
||||
TOUCH nthreads_davidson
|
||||
|
||||
call write_int(6, N_st, 'Number of states')
|
||||
call write_int(6, N_st_diag, 'Number of states in diagonalization')
|
||||
call write_int(6, sze, 'Number of basis functions')
|
||||
call write_int(6, nproc_target, 'Number of threads for diagonalization')
|
||||
call write_double(6, r1, 'Memory(Gb)')
|
||||
if(disk_based) then
|
||||
print *, 'Using swap space to reduce RAM'
|
||||
endif
|
||||
|
||||
!---------------
|
||||
|
||||
write(6,'(A)') ''
|
||||
write_buffer = '====='
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' ================ ==========='
|
||||
enddo
|
||||
write(6,'(A)') write_buffer(1:6+41*N_st)
|
||||
write_buffer = 'Iter'
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' Energy Residual '
|
||||
enddo
|
||||
write(6,'(A)') write_buffer(1:6+41*N_st)
|
||||
write_buffer = '====='
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' ================ ==========='
|
||||
enddo
|
||||
write(6,'(A)') write_buffer(1:6+41*N_st)
|
||||
|
||||
! ---
|
||||
|
||||
|
||||
allocate( W(sze,N_st_diag*itermax) )
|
||||
|
||||
allocate( &
|
||||
! Large
|
||||
U(sze,N_st_diag*itermax), &
|
||||
! Small
|
||||
h(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
y(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
lambda(N_st_diag*itermax), &
|
||||
residual_norm(N_st_diag), &
|
||||
i_omax(N_st) &
|
||||
)
|
||||
|
||||
U = 0.d0
|
||||
h = 0.d0
|
||||
y = 0.d0
|
||||
lambda = 0.d0
|
||||
residual_norm = 0.d0
|
||||
|
||||
|
||||
ASSERT (N_st > 0)
|
||||
ASSERT (N_st_diag >= N_st)
|
||||
ASSERT (sze > 0)
|
||||
|
||||
! Davidson iterations
|
||||
! ===================
|
||||
|
||||
converged = .False.
|
||||
|
||||
! Initialize from N_st to N_st_diag with gaussian random numbers
|
||||
! to be sure to have overlap with any eigenvectors
|
||||
do k = N_st+1, N_st_diag
|
||||
u_in(k,k) = 10.d0
|
||||
do i = 1, sze
|
||||
call random_number(r1)
|
||||
call random_number(r2)
|
||||
r1 = dsqrt(-2.d0*dlog(r1))
|
||||
r2 = dtwo_pi*r2
|
||||
u_in(i,k) = r1*dcos(r2)
|
||||
enddo
|
||||
enddo
|
||||
! Normalize all states
|
||||
do k = 1, N_st_diag
|
||||
call normalize(u_in(1,k), sze)
|
||||
enddo
|
||||
|
||||
! Copy from the guess input "u_in" to the working vectors "U"
|
||||
do k = 1, N_st_diag
|
||||
do i = 1, sze
|
||||
U(i,k) = u_in(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! ---
|
||||
|
||||
itertot = 0
|
||||
|
||||
do while (.not.converged)
|
||||
|
||||
itertot = itertot + 1
|
||||
if(itertot == 8) then
|
||||
exit
|
||||
endif
|
||||
|
||||
do iter = 1, itermax-1
|
||||
|
||||
shift = N_st_diag * (iter-1)
|
||||
shift2 = N_st_diag * iter
|
||||
|
||||
if( (iter > 1) .or. (itertot == 1) ) then
|
||||
|
||||
! Gram-Schmidt to orthogonalize all new guess with the previous vectors
|
||||
call ortho_qr(U, size(U, 1), sze, shift2)
|
||||
call ortho_qr(U, size(U, 1), sze, shift2)
|
||||
|
||||
! W = H U
|
||||
call hcalc(W(1,shift+1), U(1,shift+1), N_st_diag, sze)
|
||||
|
||||
else
|
||||
|
||||
! Already computed in update below
|
||||
continue
|
||||
endif
|
||||
|
||||
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
|
||||
! -------------------------------------------
|
||||
call dgemm( 'T', 'N', shift2, shift2, sze, 1.d0 &
|
||||
, U, size(U, 1), W, size(W, 1) &
|
||||
, 0.d0, h, size(h, 1) )
|
||||
|
||||
|
||||
! Diagonalize h y = lambda y
|
||||
! ---------------------------
|
||||
call diag_nonsym_right(shift2, h(1,1), size(h, 1), y(1,1), size(y, 1), lambda(1), size(lambda, 1))
|
||||
|
||||
|
||||
! Express eigenvectors of h in the determinant basis:
|
||||
! ---------------------------------------------------
|
||||
|
||||
! y(:,k) = rk
|
||||
! U(:,k) = Bk
|
||||
! U(:,shift2+k) = Rk = Bk x rk
|
||||
call dgemm( 'N', 'N', sze, N_st_diag, shift2, 1.d0 &
|
||||
, U, size(U, 1), y, size(y, 1) &
|
||||
, 0.d0, U(1,shift2+1), size(U, 1) )
|
||||
|
||||
do k = 1, N_st_diag
|
||||
call normalize(U(1,shift2+k), sze)
|
||||
enddo
|
||||
|
||||
! ---
|
||||
! select the max overlap
|
||||
|
||||
!
|
||||
! start test ------------------------------------------------------------------------
|
||||
!
|
||||
!double precision, allocatable :: Utest(:,:), Otest(:)
|
||||
!allocate( Utest(sze,shift2), Otest(shift2) )
|
||||
|
||||
!call dgemm( 'N', 'N', sze, shift2, shift2, 1.d0 &
|
||||
! , U, size(U, 1), y, size(y, 1), 0.d0, Utest(1,1), size(Utest, 1) )
|
||||
!do k = 1, shift2
|
||||
! call normalize(Utest(1,k), sze)
|
||||
!enddo
|
||||
!do j = 1, sze
|
||||
! write(455, '(100(1X, F16.10))') (Utest(j,k), k=1,shift2)
|
||||
!enddo
|
||||
|
||||
!do k = 1, shift2
|
||||
! Otest(k) = 0.d0
|
||||
! do i = 1, sze
|
||||
! Otest(k) += Utest(i,k) * u_in(i,1)
|
||||
! enddo
|
||||
! Otest(k) = dabs(Otest(k))
|
||||
! print *, ' Otest =', k, Otest(k), lambda(k)
|
||||
!enddo
|
||||
|
||||
!deallocate(Utest, Otest)
|
||||
!
|
||||
! end test ------------------------------------------------------------------------
|
||||
!
|
||||
|
||||
! TODO
|
||||
! state_following is more efficient
|
||||
do l = 1, N_st
|
||||
|
||||
allocate( overlap(N_st_diag) )
|
||||
|
||||
do k = 1, N_st_diag
|
||||
overlap(k) = 0.d0
|
||||
do i = 1, sze
|
||||
overlap(k) = overlap(k) + U(i,shift2+k) * u_in(i,l)
|
||||
enddo
|
||||
overlap(k) = dabs(overlap(k))
|
||||
!print *, ' overlap =', k, overlap(k)
|
||||
enddo
|
||||
|
||||
lambda_tmp = 0.d0
|
||||
do k = 1, N_st_diag
|
||||
if(overlap(k) .gt. lambda_tmp) then
|
||||
i_omax(l) = k
|
||||
lambda_tmp = overlap(k)
|
||||
endif
|
||||
enddo
|
||||
|
||||
deallocate(overlap)
|
||||
|
||||
if(lambda_tmp .lt. 0.7d0) then
|
||||
print *, ' very small overlap ...', l, i_omax(l)
|
||||
print *, ' max overlap = ', lambda_tmp
|
||||
stop
|
||||
endif
|
||||
|
||||
if(i_omax(l) .ne. l) then
|
||||
print *, ' !!! WARNONG !!!'
|
||||
print *, ' index of state', l, i_omax(l)
|
||||
endif
|
||||
enddo
|
||||
|
||||
! y(:,k) = rk
|
||||
! W(:,k) = H x Bk
|
||||
! W(:,shift2+k) = H x Bk x rk
|
||||
! = Wk
|
||||
call dgemm( 'N', 'N', sze, N_st_diag, shift2, 1.d0 &
|
||||
, W, size(W, 1), y, size(y, 1) &
|
||||
, 0.d0, W(1,shift2+1), size(W, 1) )
|
||||
|
||||
! ---
|
||||
|
||||
! Compute residual vector and davidson step
|
||||
! -----------------------------------------
|
||||
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
|
||||
do k = 1, N_st_diag
|
||||
do i = 1, sze
|
||||
U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k)) / max(H_jj(i)-lambda(k), 1.d-2)
|
||||
enddo
|
||||
if(k <= N_st) then
|
||||
l = k
|
||||
residual_norm(k) = u_dot_u(U(1,shift2+l), sze)
|
||||
to_print(1,k) = lambda(l)
|
||||
to_print(2,k) = residual_norm(l)
|
||||
endif
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
!residual_norm(1) = u_dot_u(U(1,shift2+1), sze)
|
||||
!to_print(1,1) = lambda(1)
|
||||
!to_print(2,1) = residual_norm(1)
|
||||
|
||||
|
||||
if( (itertot > 1) .and. (iter == 1) ) then
|
||||
!don't print
|
||||
continue
|
||||
else
|
||||
write(*, '(1X, I3, 1X, 100(1X, F16.10, 1X, F16.10, 1X, F16.10))') iter-1, to_print(1:2,1:N_st)
|
||||
endif
|
||||
|
||||
! Check convergence
|
||||
if(iter > 1) then
|
||||
converged = dabs(maxval(residual_norm(1:N_st))) < threshold_nonsym_davidson
|
||||
endif
|
||||
|
||||
do k = 1, N_st
|
||||
if(residual_norm(k) > 1.e8) then
|
||||
print *, 'Davidson failed'
|
||||
stop -1
|
||||
endif
|
||||
enddo
|
||||
if(converged) then
|
||||
exit
|
||||
endif
|
||||
|
||||
logical, external :: qp_stop
|
||||
if(qp_stop()) then
|
||||
converged = .True.
|
||||
exit
|
||||
endif
|
||||
|
||||
enddo ! loop over iter
|
||||
|
||||
|
||||
! Re-contract U and update W
|
||||
! --------------------------------
|
||||
|
||||
call dgemm( 'N', 'N', sze, N_st_diag, shift2, 1.d0 &
|
||||
, W, size(W, 1), y, size(y, 1) &
|
||||
, 0.d0, u_in, size(u_in, 1) )
|
||||
do k = 1, N_st_diag
|
||||
do i = 1, sze
|
||||
W(i,k) = u_in(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call dgemm( 'N', 'N', sze, N_st_diag, shift2, 1.d0 &
|
||||
, U, size(U, 1), y, size(y, 1) &
|
||||
, 0.d0, u_in, size(u_in, 1) )
|
||||
do k = 1, N_st_diag
|
||||
do i = 1, sze
|
||||
U(i,k) = u_in(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call ortho_qr(U, size(U, 1), sze, N_st_diag)
|
||||
call ortho_qr(U, size(U, 1), sze, N_st_diag)
|
||||
do j = 1, N_st_diag
|
||||
k = 1
|
||||
do while( (k < sze) .and. (U(k,j) == 0.d0) )
|
||||
k = k+1
|
||||
enddo
|
||||
if(U(k,j) * u_in(k,j) < 0.d0) then
|
||||
do i = 1, sze
|
||||
W(i,j) = -W(i,j)
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
|
||||
enddo ! loop over while
|
||||
|
||||
! ---
|
||||
|
||||
do k = 1, N_st
|
||||
energies(k) = lambda(k)
|
||||
enddo
|
||||
write_buffer = '====='
|
||||
do i = 1, N_st
|
||||
write_buffer = trim(write_buffer)//' ================ ==========='
|
||||
enddo
|
||||
write(6,'(A)') trim(write_buffer)
|
||||
write(6,'(A)') ''
|
||||
call write_time(6)
|
||||
|
||||
deallocate(W)
|
||||
deallocate(U, h, y, lambda, residual_norm, i_omax)
|
||||
|
||||
FREE nthreads_davidson
|
||||
|
||||
end subroutine davidson_general_ext_rout_nonsym_b1space
|
||||
|
||||
! ---
|
@ -4,6 +4,12 @@ doc: Thresholds of Davidson's algorithm if threshold_davidson_from_pt2 is false.
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 1.e-10
|
||||
|
||||
[threshold_nonsym_davidson]
|
||||
type: Threshold
|
||||
doc: Thresholds of non-symetric Davidson's algorithm
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 1.e-10
|
||||
|
||||
[threshold_davidson_from_pt2]
|
||||
type: logical
|
||||
doc: Thresholds of Davidson's algorithm is set to E(rPT2)*threshold_davidson_from_pt2
|
||||
|
@ -589,6 +589,67 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
|
||||
endif
|
||||
end
|
||||
|
||||
subroutine save_wavefunction_general_unormalized(ndet,nstates,psidet,dim_psicoef,psicoef)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Save the wave function into the |EZFIO| file
|
||||
END_DOC
|
||||
use bitmasks
|
||||
include 'constants.include.F'
|
||||
integer, intent(in) :: ndet,nstates,dim_psicoef
|
||||
integer(bit_kind), intent(in) :: psidet(N_int,2,ndet)
|
||||
double precision, intent(in) :: psicoef(dim_psicoef,nstates)
|
||||
integer*8, allocatable :: psi_det_save(:,:,:)
|
||||
double precision, allocatable :: psi_coef_save(:,:)
|
||||
|
||||
double precision :: accu_norm
|
||||
integer :: i,j,k, ndet_qp_edit
|
||||
|
||||
if (mpi_master) then
|
||||
ndet_qp_edit = min(ndet,N_det_qp_edit)
|
||||
|
||||
call ezfio_set_determinants_N_int(N_int)
|
||||
call ezfio_set_determinants_bit_kind(bit_kind)
|
||||
call ezfio_set_determinants_N_det(ndet)
|
||||
call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit)
|
||||
call ezfio_set_determinants_n_states(nstates)
|
||||
call ezfio_set_determinants_mo_label(mo_label)
|
||||
|
||||
allocate (psi_det_save(N_int,2,ndet))
|
||||
do i=1,ndet
|
||||
do j=1,2
|
||||
do k=1,N_int
|
||||
psi_det_save(k,j,i) = transfer(psidet(k,j,i),1_8)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
call ezfio_set_determinants_psi_det(psi_det_save)
|
||||
call ezfio_set_determinants_psi_det_qp_edit(psi_det_save)
|
||||
deallocate (psi_det_save)
|
||||
|
||||
allocate (psi_coef_save(ndet,nstates))
|
||||
do k=1,nstates
|
||||
do i=1,ndet
|
||||
psi_coef_save(i,k) = psicoef(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call ezfio_set_determinants_psi_coef(psi_coef_save)
|
||||
deallocate (psi_coef_save)
|
||||
|
||||
allocate (psi_coef_save(ndet_qp_edit,nstates))
|
||||
do k=1,nstates
|
||||
do i=1,ndet_qp_edit
|
||||
psi_coef_save(i,k) = psicoef(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call ezfio_set_determinants_psi_coef_qp_edit(psi_coef_save)
|
||||
deallocate (psi_coef_save)
|
||||
|
||||
call write_int(6,ndet,'Saved determinants')
|
||||
endif
|
||||
end
|
||||
|
||||
|
||||
subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,index_det_save)
|
||||
|
11
src/tc_bi_ortho/EZFIO.cfg
Normal file
11
src/tc_bi_ortho/EZFIO.cfg
Normal file
@ -0,0 +1,11 @@
|
||||
[psi_l_coef_bi_ortho]
|
||||
interface: ezfio
|
||||
doc: Coefficients for the left wave function
|
||||
type: double precision
|
||||
size: (determinants.n_det,determinants.n_states)
|
||||
|
||||
[psi_r_coef_bi_ortho]
|
||||
interface: ezfio
|
||||
doc: Coefficients for the right wave function
|
||||
type: double precision
|
||||
size: (determinants.n_det,determinants.n_states)
|
6
src/tc_bi_ortho/NEED
Normal file
6
src/tc_bi_ortho/NEED
Normal file
@ -0,0 +1,6 @@
|
||||
bi_ort_ints
|
||||
bi_ortho_mos
|
||||
tc_keywords
|
||||
non_hermit_dav
|
||||
dav_general_mat
|
||||
tc_scf
|
53
src/tc_bi_ortho/compute_deltamu_right.irp.f
Normal file
53
src/tc_bi_ortho/compute_deltamu_right.irp.f
Normal file
@ -0,0 +1,53 @@
|
||||
program compute_deltamu_right
|
||||
|
||||
implicit none
|
||||
|
||||
my_grid_becke = .True.
|
||||
my_n_pt_r_grid = 30
|
||||
my_n_pt_a_grid = 50
|
||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
|
||||
PROVIDE N_int
|
||||
call delta_right()
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine delta_right()
|
||||
|
||||
implicit none
|
||||
integer :: k
|
||||
double precision, allocatable :: delta(:,:)
|
||||
|
||||
print *, j1b_type
|
||||
print *, j1b_pen
|
||||
print *, mu_erf
|
||||
|
||||
allocate( delta(N_det,N_states) )
|
||||
delta = 0.d0
|
||||
|
||||
do k = 1, N_states
|
||||
!do k = 1, 1
|
||||
|
||||
! get < I_left | H_mu - H | psi_right >
|
||||
!call get_h_bitc_right(psi_det, psi_r_coef_bi_ortho(:,k), N_det, N_int, delta(:,k))
|
||||
call get_delta_bitc_right(psi_det, psi_r_coef_bi_ortho(:,k), N_det, N_int, delta(:,k))
|
||||
|
||||
! order as QMCCHEM
|
||||
call dset_order(delta(:,k), psi_bilinear_matrix_order, N_det)
|
||||
|
||||
enddo
|
||||
|
||||
! call ezfio_set_dmc_dress_dmc_delta_h(delta)
|
||||
|
||||
deallocate(delta)
|
||||
|
||||
return
|
||||
end subroutine delta_right
|
||||
|
||||
! ---
|
||||
|
155
src/tc_bi_ortho/dressing_vectors_lr.irp.f
Normal file
155
src/tc_bi_ortho/dressing_vectors_lr.irp.f
Normal file
@ -0,0 +1,155 @@
|
||||
|
||||
! ---
|
||||
|
||||
subroutine get_delta_bitc_right(psidet, psicoef, ndet, Nint, delta)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! delta(I) = < I_left | H_TC - H | Psi_right >
|
||||
!
|
||||
END_DOC
|
||||
|
||||
use bitmasks
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: ndet, Nint
|
||||
double precision, intent(in) :: psicoef(ndet)
|
||||
integer(bit_kind), intent(in) :: psidet(Nint,2,ndet)
|
||||
double precision, intent(out) :: delta(ndet)
|
||||
|
||||
integer :: i, j
|
||||
double precision :: h_mono, h_twoe, h_tot
|
||||
double precision :: htc_mono, htc_twoe, htc_three, htc_tot
|
||||
double precision :: delta_mat
|
||||
|
||||
print *, ' get_delta_bitc_right ...'
|
||||
|
||||
i = 1
|
||||
j = 1
|
||||
call htilde_mu_mat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
|
||||
call hmat_bi_ortho (psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
|
||||
|
||||
delta = 0.d0
|
||||
!$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
|
||||
!$OMP SHARED(delta, ndet, psidet, psicoef, Nint) &
|
||||
!$OMP PRIVATE(i, j, delta_mat, h_mono, h_twoe, h_tot, &
|
||||
!$OMP htc_mono, htc_twoe, htc_three, htc_tot)
|
||||
do i = 1, ndet
|
||||
do j = 1, ndet
|
||||
|
||||
! < I | Htilde | J >
|
||||
call htilde_mu_mat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
|
||||
! < I | H | J >
|
||||
call hmat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
|
||||
|
||||
delta_mat = htc_tot - h_tot
|
||||
|
||||
delta(i) = delta(i) + psicoef(j) * delta_mat
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
end subroutine get_delta_bitc_right
|
||||
|
||||
! ---
|
||||
|
||||
subroutine get_htc_bitc_right(psidet, psicoef, ndet, Nint, delta)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! delta(I) = < I_left | H_TC | Psi_right >
|
||||
!
|
||||
END_DOC
|
||||
|
||||
use bitmasks
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: ndet, Nint
|
||||
double precision, intent(in) :: psicoef(ndet)
|
||||
integer(bit_kind), intent(in) :: psidet(Nint,2,ndet)
|
||||
double precision, intent(out) :: delta(ndet)
|
||||
|
||||
integer :: i, j
|
||||
double precision :: htc_mono, htc_twoe, htc_three, htc_tot
|
||||
|
||||
print *, ' get_htc_bitc_right ...'
|
||||
|
||||
i = 1
|
||||
j = 1
|
||||
call htilde_mu_mat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
|
||||
|
||||
delta = 0.d0
|
||||
!$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
|
||||
!$OMP SHARED(delta, ndet, psidet, psicoef, Nint) &
|
||||
!$OMP PRIVATE(i, j, htc_mono, htc_twoe, htc_three, htc_tot)
|
||||
do i = 1, ndet
|
||||
do j = 1, ndet
|
||||
|
||||
! < I | Htilde | J >
|
||||
call htilde_mu_mat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
|
||||
|
||||
delta(i) = delta(i) + psicoef(j) * htc_tot
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
end subroutine get_htc_bitc_right
|
||||
|
||||
! ---
|
||||
|
||||
subroutine get_h_bitc_right(psidet, psicoef, ndet, Nint, delta)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! delta(I) = < I_left | H | Psi_right >
|
||||
!
|
||||
END_DOC
|
||||
|
||||
use bitmasks
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: ndet, Nint
|
||||
double precision, intent(in) :: psicoef(ndet)
|
||||
integer(bit_kind), intent(in) :: psidet(Nint,2,ndet)
|
||||
double precision, intent(out) :: delta(ndet)
|
||||
|
||||
integer :: i, j
|
||||
double precision :: h_mono, h_twoe, h_tot
|
||||
|
||||
print *, ' get_h_bitc_right ...'
|
||||
|
||||
i = 1
|
||||
j = 1
|
||||
call hmat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
|
||||
|
||||
!double precision :: norm
|
||||
!norm = 0.d0
|
||||
!do i = 1, ndet
|
||||
! norm += psicoef(i) * psicoef(i)
|
||||
!enddo
|
||||
!print*, ' norm = ', norm
|
||||
|
||||
call hmat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
|
||||
|
||||
delta = 0.d0
|
||||
! !$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
|
||||
! !$OMP SHARED(delta, ndet, psidet, psicoef, Nint) &
|
||||
! !$OMP PRIVATE(i, j, h_mono, h_twoe, h_tot)
|
||||
do i = 1, ndet
|
||||
do j = 1, ndet
|
||||
|
||||
! < I | H | J >
|
||||
call hmat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
|
||||
|
||||
delta(i) = delta(i) + psicoef(j) * h_tot
|
||||
enddo
|
||||
enddo
|
||||
! !$OMP END PARALLEL DO
|
||||
|
||||
end subroutine get_h_bitc_right
|
||||
|
||||
! ---
|
||||
|
104
src/tc_bi_ortho/e_corr_bi_ortho.irp.f
Normal file
104
src/tc_bi_ortho/e_corr_bi_ortho.irp.f
Normal file
@ -0,0 +1,104 @@
|
||||
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||
BEGIN_PROVIDER [ double precision, e_tilde_00]
|
||||
implicit none
|
||||
double precision :: hmono,htwoe,hthree,htot
|
||||
call htilde_mu_mat_bi_ortho(HF_bitmask,HF_bitmask,N_int,hmono,htwoe,hthree,htot)
|
||||
e_tilde_00 = htot
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, e_pt2_tc_bi_orth]
|
||||
&BEGIN_PROVIDER [ double precision, e_pt2_tc_bi_orth_single]
|
||||
&BEGIN_PROVIDER [ double precision, e_pt2_tc_bi_orth_double]
|
||||
implicit none
|
||||
integer :: i,degree
|
||||
double precision :: hmono,htwoe,hthree,htilde_ij,coef_pt1,e_i0,delta_e
|
||||
e_pt2_tc_bi_orth = 0.d0
|
||||
e_pt2_tc_bi_orth_single = 0.d0
|
||||
e_pt2_tc_bi_orth_double = 0.d0
|
||||
do i = 1, N_det
|
||||
call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
|
||||
if(degree == 1 .or. degree == 2)then
|
||||
call htilde_mu_mat_bi_ortho(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
|
||||
call htilde_mu_mat_bi_ortho(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
|
||||
delta_e = e_tilde_00 - e_i0
|
||||
coef_pt1 = htilde_ij / delta_e
|
||||