Added PT2 to FCI ZMQ
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@ -0,0 +1,62 @@
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# Common flags
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##############
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#
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# -mkl=[parallel|sequential] : Use the MKL library
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# --ninja : Allow the utilisation of ninja. It is mandatory !
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# --align=32 : Align all provided arrays on a 32-byte boundary
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#
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[COMMON]
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FC : ifort
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LAPACK_LIB : -mkl=parallel
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32
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# Global options
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################
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#
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# 1 : Activate
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# 0 : Deactivate
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#
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[OPTION]
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MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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CACHE : 1 ; Enable cache_compile.py
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OPENMP : 1 ; Append OpenMP flags
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# Optimization flags
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####################
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#
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# -xHost : Compile a binary optimized for the current architecture
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# -O2 : O3 not better than O2.
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# -ip : Inter-procedural optimizations
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# -ftz : Flushes denormal results to zero
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#
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[OPT]
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FCFLAGS : -axSSE4.2,AVX,CORE-AVX2 -O2 -ip -ftz -g -traceback
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# Profiling flags
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#################
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#
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[PROFILE]
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FC : -p -g
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FCFLAGS : -xSSE4.2 -O2 -ip -ftz
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# Debugging flags
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#################
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#
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# -traceback : Activate backtrace on runtime
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# -fpe0 : All floating point exaceptions
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# -C : Checks uninitialized variables, array subscripts, etc...
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# -g : Extra debugging information
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# -xSSE2 : Valgrind needs a very simple x86 executable
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#
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[DEBUG]
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FC : -g -traceback
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FCFLAGS : -xSSE2 -C -fpe0
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# OpenMP flags
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#################
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#
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[OPENMP]
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FC : -openmp
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IRPF90_FLAGS : --openmp
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@ -38,7 +38,6 @@ program fci_zmq
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do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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n_det_before = N_det
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! call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
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call ZMQ_selection(max(1024-N_det, N_det), pt2)
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PROVIDE psi_coef
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@ -90,21 +89,21 @@ program fci_zmq
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N_det = min(N_det_max,N_det)
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touch N_det psi_det psi_coef
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call diagonalize_CI
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! if(do_pt2_end)then
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! print*,'Last iteration only to compute the PT2'
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! threshold_selectors = 1.d0
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! threshold_generators = 0.999d0
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! call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
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!
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! print *, 'Final step'
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! print *, 'N_det = ', N_det
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! print *, 'N_states = ', N_states
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! print *, 'PT2 = ', pt2
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! print *, 'E = ', CI_energy
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! print *, 'E+PT2 = ', CI_energy+pt2
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! print *, '-----'
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! call ezfio_set_full_ci_energy_pt2(CI_energy+pt2)
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! endif
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if(do_pt2_end)then
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print*,'Last iteration only to compute the PT2'
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threshold_selectors = 1.d0
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threshold_generators = 0.9999d0
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E_CI_before = CI_energy
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call ZMQ_selection(1, pt2)
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print *, 'Final step'
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', E_CI_before
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print *, 'E+PT2 = ', E_CI_before+pt2
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print *, '-----'
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call ezfio_set_full_ci_energy_pt2(E_CI_before+pt2)
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endif
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call save_wavefunction
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end
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@ -530,7 +530,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
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!$OMP END PARALLEL
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write(iunit,'(X,I3,X,100(X,F16.10,X,E16.6))') iter, to_print(:,1:N_st)
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call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
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call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_states,converged)
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if (converged) then
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exit
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endif
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@ -215,54 +215,52 @@ subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
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end
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subroutine get_uJ_s2_uI(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_keys,s2,nstates)
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implicit none
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use bitmasks
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integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax_keys)
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integer, intent(in) :: n,nmax_coefs,nmax_keys,nstates
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double precision, intent(in) :: psi_coefs_tmp(nmax_coefs,nstates)
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double precision, intent(out) :: s2(nstates,nstates)
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double precision :: s2_tmp,accu
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integer :: i,j,l,jj,ll,kk
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integer, allocatable :: idx(:)
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double precision, allocatable :: tmp(:,:)
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BEGIN_DOC
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! returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states
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! psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
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END_DOC
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s2 = 0.d0
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do ll = 1, nstates
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do jj = 1, nstates
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accu = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE (i,j,kk,idx,tmp,s2_tmp) &
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!$OMP SHARED (ll,jj,psi_keys_tmp,psi_coefs_tmp,N_int,n,nstates) &
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!$OMP REDUCTION(+:accu)
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allocate(idx(0:n))
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!$OMP DO SCHEDULE(dynamic)
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do i = 1, n
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call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,i),s2_tmp,N_int)
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accu += psi_coefs_tmp(i,ll) * s2_tmp * psi_coefs_tmp(i,jj)
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call filter_connected(psi_keys_tmp,psi_keys_tmp(1,1,i),N_int,i-1,idx)
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do kk=1,idx(0)
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j = idx(kk)
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call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,j),s2_tmp,N_int)
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accu += psi_coefs_tmp(i,ll) * s2_tmp * psi_coefs_tmp(j,jj) + psi_coefs_tmp(i,jj) * s2_tmp * psi_coefs_tmp(j,ll)
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implicit none
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use bitmasks
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integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax_keys)
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integer, intent(in) :: n,nmax_coefs,nmax_keys,nstates
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double precision, intent(in) :: psi_coefs_tmp(nmax_coefs,nstates)
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double precision, intent(out) :: s2(nstates,nstates)
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double precision :: s2_tmp,accu
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integer :: i,j,l,jj,ll,kk
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integer, allocatable :: idx(:)
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BEGIN_DOC
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! returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states
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! psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
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END_DOC
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s2 = 0.d0
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do ll = 1, nstates
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do jj = 1, nstates
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accu = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE (i,j,kk,idx,s2_tmp) &
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!$OMP SHARED (ll,jj,psi_keys_tmp,psi_coefs_tmp,N_int,n,nstates)&
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!$OMP REDUCTION(+:accu)
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allocate(idx(0:n))
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!$OMP DO SCHEDULE(dynamic)
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do i = n,1,-1 ! Better OMP scheduling
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call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,i),s2_tmp,N_int)
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accu += psi_coefs_tmp(i,ll) * s2_tmp * psi_coefs_tmp(i,jj)
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call filter_connected(psi_keys_tmp,psi_keys_tmp(1,1,i),N_int,i-1,idx)
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do kk=1,idx(0)
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j = idx(kk)
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call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,j),s2_tmp,N_int)
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accu += psi_coefs_tmp(i,ll) * s2_tmp * psi_coefs_tmp(j,jj) + psi_coefs_tmp(i,jj) * s2_tmp * psi_coefs_tmp(j,ll)
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enddo
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enddo
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!$OMP END DO
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deallocate(idx)
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!$OMP END PARALLEL
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s2(ll,jj) += accu
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enddo
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enddo
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!$OMP END DO NOWAIT
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deallocate(idx)
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!$OMP BARRIER
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!$OMP END PARALLEL
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s2(ll,jj) += accu
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enddo
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enddo
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do i = 1, nstates
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do j =i+1,nstates
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accu = 0.5d0 * (s2(i,j) + s2(j,i))
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s2(i,j) = accu
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s2(j,i) = accu
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do i = 1, nstates
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do j =i+1,nstates
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accu = 0.5d0 * (s2(i,j) + s2(j,i))
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s2(i,j) = accu
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s2(j,i) = accu
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enddo
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enddo
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enddo
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end
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subroutine diagonalize_s2_betweenstates(keys_tmp,psi_coefs_inout,n,nmax_keys,nmax_coefs,nstates,s2_eigvalues)
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