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Merge branch 'develop' of github.com:QuantumPackage/qp2 into develop
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commit
915217bc15
@ -36,7 +36,7 @@ END_PROVIDER
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pt2_N_teeth = 1
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else
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pt2_minDetInFirstTeeth = min(5, N_det_generators)
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do pt2_N_teeth=400,2,-1
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do pt2_N_teeth=100,2,-1
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if(testTeethBuilding(pt2_minDetInFirstTeeth, pt2_N_teeth)) exit
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end do
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end if
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@ -61,17 +61,16 @@ logical function testTeethBuilding(minF, N)
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allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
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do i=1,N_det_generators
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tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate)**2 !+ 1.d-20
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enddo
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double precision :: norm
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norm = 0.d0
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double precision :: norm
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do i=N_det_generators,1,-1
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norm += tilde_w(i)
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tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate) * &
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psi_coef_sorted_gen(i,pt2_stoch_istate)
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norm = norm + tilde_w(i)
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enddo
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tilde_w(:) = tilde_w(:) / norm
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f = 1.d0/norm
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tilde_w(:) = tilde_w(:) * f
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tilde_cW(0) = -1.d0
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do i=1,N_det_generators
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@ -132,7 +131,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
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PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted
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PROVIDE psi_det_hii N_generators_bitmask
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if (s2_eig) then
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if (h0_type == 'SOP') then
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PROVIDE psi_occ_pattern_hii det_to_occ_pattern
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endif
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@ -74,7 +74,7 @@ subroutine merge_selection_buffers(b1, b2)
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type(selection_buffer), intent(inout) :: b2
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integer(bit_kind), pointer :: detmp(:,:,:)
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double precision, pointer :: val(:)
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integer :: i, i1, i2, k, nmwen
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integer :: i, i1, i2, k, nmwen, sze
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if (b1%cur == 0) return
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do while (b1%val(b1%cur) > b2%mini)
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b1%cur = b1%cur-1
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@ -85,9 +85,10 @@ subroutine merge_selection_buffers(b1, b2)
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nmwen = min(b1%N, b1%cur+b2%cur)
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double precision :: rss
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double precision, external :: memory_of_double
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rss = memory_of_double(size(b1%val)) + 2*N_int*memory_of_double(size(b1%det,3))
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sze = max(size(b1%val), size(b2%val))
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rss = memory_of_double(sze) + 2*N_int*memory_of_double(sze)
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call check_mem(rss,irp_here)
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allocate( val(size(b1%val)), detmp(N_int, 2, size(b1%det,3)) )
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allocate(val(sze), detmp(N_int, 2, sze))
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i1=1
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i2=1
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do i=1,nmwen
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@ -281,21 +281,28 @@ subroutine run_slave_main
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print *, 'pt2_stoch_istate', pt2_stoch_istate
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print *, 'state_average_weight', state_average_weight
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print *, 'Number of threads', nproc_target
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endif
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if (.true.) then
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PROVIDE psi_det_hii
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if (s2_eig) then
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if (h0_type == 'SOP') then
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PROVIDE psi_occ_pattern_hii det_to_occ_pattern
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endif
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endif
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PROVIDE global_selection_buffer
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if (mpi_master) then
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print *, 'Running PT2'
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endif
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!$OMP PARALLEL PRIVATE(i) NUM_THREADS(nproc_target+1)
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i = omp_get_thread_num()
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call run_pt2_slave(0,i,pt2_e0_denominator)
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!$OMP END PARALLEL
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endif
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FREE state_average_weight
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print *, mpi_rank, ': PT2 done'
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print *, '-------'
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endif
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IRP_IF MPI
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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@ -22,4 +22,8 @@ doc: The selection process stops at a fixed correlation ratio (useful for gettin
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interface: ezfio,provider,ocaml
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default: 1.00
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[h0_type]
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type: character*(32)
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doc: Type of denominator in PT2. [EN | SOP | HF]
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interface: ezfio,provider,ocaml
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default: EN
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@ -1,13 +0,0 @@
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BEGIN_PROVIDER [ character*32,h0_type ]
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implicit none
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BEGIN_DOC
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! Type of zeroth-order Hamiltonian
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END_DOC
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if (s2_eig) then
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h0_type = 'SOP'
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else
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h0_type = 'EN'
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endif
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! h0_type = 'HF'
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END_PROVIDER
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