mirror of
https://github.com/LCPQ/quantum_package
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rm FOBOCI/H_apply_dressed_autonom_bis.irp.f
This commit is contained in:
Emmanuel Giner
parent
5b3fbf792d
commit
470a6d51c9
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@ -1,385 +0,0 @@
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subroutine H_apply_dressed_pert_monoexc_bis(key_in, hole_1,particl_1,i_generator,iproc_in , delta_ij_generators_, Ndet_generators,psi_det_generators_input,E_ref,n_det_input,psi_det_input )
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use omp_lib
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use bitmasks
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implicit none
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BEGIN_DOC
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! Generate all single excitations of key_in using the bit masks of holes and
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! particles.
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! Assume N_int is already provided.
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END_DOC
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integer,parameter :: size_max = 3072
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integer, intent(in) :: Ndet_generators,n_det_input
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double precision, intent(inout) :: delta_ij_generators_(n_det_input,n_det_input),E_ref
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integer(bit_kind), intent(in) :: psi_det_input(N_int,2,n_det_input)
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integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators)
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integer ,intent(in) :: i_generator
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integer(bit_kind),intent(in) :: key_in(N_int,2)
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integer(bit_kind),intent(in) :: hole_1(N_int,2), particl_1(N_int,2)
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integer, intent(in) :: iproc_in
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integer(bit_kind),allocatable :: keys_out(:,:,:)
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integer(bit_kind),allocatable :: hole_save(:,:)
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integer(bit_kind),allocatable :: key(:,:),hole(:,:), particle(:,:)
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integer(bit_kind),allocatable :: hole_tmp(:,:), particle_tmp(:,:)
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integer(bit_kind),allocatable :: hole_2(:,:), particl_2(:,:)
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integer :: ii,i,jj,j,k,ispin,l
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integer,allocatable :: occ_particle(:,:), occ_hole(:,:)
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integer,allocatable :: occ_particle_tmp(:,:), occ_hole_tmp(:,:)
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integer,allocatable :: ib_jb_pairs(:,:)
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integer :: kk,pp,other_spin,key_idx
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integer :: N_elec_in_key_hole_1(2),N_elec_in_key_part_1(2)
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integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2)
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logical :: is_a_two_holes_two_particles
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integer(bit_kind), allocatable :: key_union_hole_part(:)
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integer, allocatable :: ia_ja_pairs(:,:,:)
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logical, allocatable :: array_pairs(:,:)
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double precision :: diag_H_mat_elem
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integer(omp_lock_kind), save :: lck, ifirst=0
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integer :: iproc
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logical :: check_double_excitation
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logical :: is_a_1h1p
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logical :: is_a_1h
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logical :: is_a_1p
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iproc = iproc_in
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check_double_excitation = .True.
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check_double_excitation = .False.
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if (ifirst == 0) then
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ifirst=1
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!!$ call omp_init_lock(lck)
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endif
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PROVIDE elec_num_tab
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! !$OMP PARALLEL DEFAULT(SHARED) &
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! !$OMP PRIVATE(i,j,k,l,keys_out,hole,particle, &
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! !$OMP occ_particle,occ_hole,j_a,k_a,other_spin, &
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! !$OMP hole_save,ispin,jj,l_a,ib_jb_pairs,array_pairs, &
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! !$OMP accu,i_a,hole_tmp,particle_tmp,occ_particle_tmp, &
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! !$OMP occ_hole_tmp,key_idx,i_b,j_b,key,N_elec_in_key_part_1,&
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! !$OMP N_elec_in_key_hole_1,N_elec_in_key_part_2, &
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! !$OMP N_elec_in_key_hole_2,ia_ja_pairs,key_union_hole_part) &
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! !$OMP SHARED(key_in,N_int,elec_num_tab,mo_tot_num, &
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! !$OMP hole_1, particl_1, hole_2, particl_2, &
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! !$OMP elec_alpha_num,i_generator) FIRSTPRIVATE(iproc)
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!!$ iproc = omp_get_thread_num()
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allocate (keys_out(N_int,2,size_max), hole_save(N_int,2), &
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key(N_int,2),hole(N_int,2), particle(N_int,2), hole_tmp(N_int,2),&
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particle_tmp(N_int,2), occ_particle(N_int*bit_kind_size,2), &
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occ_hole(N_int*bit_kind_size,2), occ_particle_tmp(N_int*bit_kind_size,2),&
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occ_hole_tmp(N_int*bit_kind_size,2),key_union_hole_part(N_int))
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!!!! First couple hole particle
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do j = 1, N_int
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hole(j,1) = iand(hole_1(j,1),key_in(j,1))
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hole(j,2) = iand(hole_1(j,2),key_in(j,2))
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particle(j,1) = iand(xor(particl_1(j,1),key_in(j,1)),particl_1(j,1))
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particle(j,2) = iand(xor(particl_1(j,2),key_in(j,2)),particl_1(j,2))
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enddo
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call bitstring_to_list(particle(1,1),occ_particle(1,1),N_elec_in_key_part_1(1),N_int)
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call bitstring_to_list(particle(1,2),occ_particle(1,2),N_elec_in_key_part_1(2),N_int)
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call bitstring_to_list(hole (1,1),occ_hole (1,1),N_elec_in_key_hole_1(1),N_int)
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call bitstring_to_list(hole (1,2),occ_hole (1,2),N_elec_in_key_hole_1(2),N_int)
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allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_tot_num,2))
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do ispin=1,2
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i=0
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do ii=N_elec_in_key_hole_1(ispin),1,-1 ! hole
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i_a = occ_hole(ii,ispin)
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do jj=1,N_elec_in_key_part_1(ispin) !particule
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j_a = occ_particle(jj,ispin)
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i += 1
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ia_ja_pairs(1,i,ispin) = i_a
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ia_ja_pairs(2,i,ispin) = j_a
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enddo
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enddo
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ia_ja_pairs(1,0,ispin) = i
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enddo
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key_idx = 0
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integer :: i_a,j_a,i_b,j_b,k_a,l_a,k_b,l_b
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integer(bit_kind) :: test(N_int,2)
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double precision :: accu
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accu = 0.d0
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integer :: jjtest,na,nb
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do ispin=1,2
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other_spin = iand(ispin,1)+1
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! !$OMP DO SCHEDULE (static)
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do ii=1,ia_ja_pairs(1,0,ispin)
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i_a = ia_ja_pairs(1,ii,ispin)
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j_a = ia_ja_pairs(2,ii,ispin)
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hole = key_in
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k = ishft(i_a-1,-bit_kind_shift)+1
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j = i_a-ishft(k-1,bit_kind_shift)-1
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hole(k,ispin) = ibclr(hole(k,ispin),j)
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k_a = ishft(j_a-1,-bit_kind_shift)+1
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l_a = j_a-ishft(k_a-1,bit_kind_shift)-1
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hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
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na = 0
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nb = 0
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! if (is_a_1h(hole)) then
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! cycle
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! endif
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! if (is_a_1p(hole)) then
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! cycle
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! endif
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key_idx += 1
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do k=1,N_int
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keys_out(k,1,key_idx) = hole(k,1)
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keys_out(k,2,key_idx) = hole(k,2)
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enddo
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if (key_idx == size_max) then
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call standard_dress_bis(delta_ij_generators_,size_max,Ndet_generators,i_generator,key_idx,keys_out,N_int,iproc,psi_det_generators_input,E_ref,psi_det_input,n_det_input)
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key_idx = 0
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endif
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enddo ! ii
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! !$OMP ENDDO NOWAIT
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enddo ! ispin
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call standard_dress_bis(delta_ij_generators_,size_max,Ndet_generators,i_generator,key_idx,keys_out,N_int,iproc,psi_det_generators_input,E_ref,psi_det_input,n_det_input)
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deallocate (ia_ja_pairs, &
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keys_out, hole_save, &
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key,hole, particle, hole_tmp,&
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particle_tmp, occ_particle, &
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occ_hole, occ_particle_tmp,&
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occ_hole_tmp,key_union_hole_part)
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! !$OMP END PARALLEL
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end
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subroutine H_apply_dressed_pertk_single(delta_ij_, Ndet_generators,psi_det_generators_input,E_ref,psi_det_input,n_det_input)
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implicit none
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use omp_lib
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use bitmasks
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BEGIN_DOC
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! Calls H_apply on the HF determinant and selects all connected single and double
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! excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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END_DOC
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integer, intent(in) :: Ndet_generators,n_det_input
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integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators)
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integer(bit_kind), intent(in) :: psi_det_input(N_int,2,n_det_input)
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double precision, intent(inout) :: delta_ij_(n_det_input,n_det_input),E_ref
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integer :: i_generator, nmax
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double precision :: wall_0, wall_1
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integer(omp_lock_kind) :: lck
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integer(bit_kind), allocatable :: mask(:,:,:)
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integer :: ispin, k
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integer :: iproc
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PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map
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nmax = mod( Ndet_generators,nproc )
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! !$ call omp_init_lock(lck)
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call start_progress(Ndet_generators,'Selection (norm)',0.d0)
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call wall_time(wall_0)
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iproc = 0
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allocate( mask(N_int,2,6) )
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do i_generator=1,nmax
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progress_bar(1) = i_generator
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if (abort_here) then
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exit
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endif
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! ! Create bit masks for holes and particles
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do ispin=1,2
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do k=1,N_int
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mask(k,ispin,s_hole) = &
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iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), &
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psi_det_generators_input(k,ispin,i_generator) )
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mask(k,ispin,s_part) = &
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iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), &
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not(psi_det_generators_input(k,ispin,i_generator)) )
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mask(k,ispin,d_hole1) = &
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iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), &
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psi_det_generators_input(k,ispin,i_generator) )
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mask(k,ispin,d_part1) = &
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iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), &
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not(psi_det_generators_input(k,ispin,i_generator)) )
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mask(k,ispin,d_hole2) = &
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iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), &
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psi_det_generators_input(k,ispin,i_generator) )
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mask(k,ispin,d_part2) = &
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iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), &
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not(psi_det_generators_input(k,ispin,i_generator)) )
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enddo
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enddo
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call H_apply_dressed_pert_monoexc(psi_det_generators_input(1,1,i_generator), &
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mask(1,1,s_hole ), mask(1,1,s_part ), &
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i_generator, iproc , delta_ij_, Ndet_generators,psi_det_generators_input,E_ref,n_det_input,psi_det_input)
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call wall_time(wall_1)
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if (wall_1 - wall_0 > 2.d0) then
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write(output_determinants,*) &
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100.*float(i_generator)/float(Ndet_generators), '% in ', wall_1-wall_0, 's'
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wall_0 = wall_1
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endif
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enddo
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deallocate( mask )
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! !$OMP PARALLEL DEFAULT(SHARED) &
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! !$OMP PRIVATE(i_generator,wall_1,wall_0,ispin,k,mask,iproc)
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call wall_time(wall_0)
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! !$ iproc = omp_get_thread_num()
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allocate( mask(N_int,2,6) )
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! !$OMP DO SCHEDULE(dynamic,1)
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do i_generator=nmax+1,Ndet_generators
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if (iproc == 0) then
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progress_bar(1) = i_generator
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endif
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if (abort_here) then
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cycle
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endif
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! Create bit masks for holes and particles
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do ispin=1,2
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do k=1,N_int
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mask(k,ispin,s_hole) = &
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iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), &
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psi_det_generators_input(k,ispin,i_generator) )
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mask(k,ispin,s_part) = &
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iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), &
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not(psi_det_generators_input(k,ispin,i_generator)) )
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mask(k,ispin,d_hole1) = &
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iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), &
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psi_det_generators_input(k,ispin,i_generator) )
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mask(k,ispin,d_part1) = &
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iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), &
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not(psi_det_generators_input(k,ispin,i_generator)) )
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mask(k,ispin,d_hole2) = &
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iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), &
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psi_det_generators_input(k,ispin,i_generator) )
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mask(k,ispin,d_part2) = &
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iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), &
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not (psi_det_generators_input(k,ispin,i_generator)) )
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enddo
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enddo
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if(.True.)then
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call H_apply_dressed_pert_monoexc(psi_det_generators_input(1,1,i_generator), &
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mask(1,1,s_hole ), mask(1,1,s_part ), &
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i_generator, iproc , delta_ij_, Ndet_generators,psi_det_generators_input,E_ref,n_det_input,psi_det_input)
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endif
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! !$ call omp_set_lock(lck)
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call wall_time(wall_1)
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if (wall_1 - wall_0 > 2.d0) then
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write(output_determinants,*) &
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100.*float(i_generator)/float(Ndet_generators), '% in ', wall_1-wall_0, 's'
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wall_0 = wall_1
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endif
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! !$ call omp_unset_lock(lck)
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enddo
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! !$OMP END DO
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deallocate( mask )
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! !$OMP END PARALLEL
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! !$ call omp_destroy_lock(lck)
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abort_here = abort_all
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call stop_progress
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end
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subroutine standard_dress_bis(delta_ij_generators_,size_buffer,Ndet_generators,i_generator,n_selected,det_buffer,Nint,iproc,psi_det_generators_input,E_ref,psi_det_input,n_det_input)
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use bitmasks
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implicit none
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integer, intent(in) :: i_generator,n_selected, Nint, iproc,n_det_input
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integer, intent(in) :: Ndet_generators,size_buffer
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double precision, intent(inout) :: delta_ij_generators_(n_det_input,n_det_input),E_ref
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integer(bit_kind), intent(in) :: det_buffer(Nint,2,size_buffer)
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integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators)
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integer(bit_kind), intent(in) :: psi_det_input(N_int,2,n_det_input)
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integer :: i,j,k,m
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integer :: new_size
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integer :: degree(n_det_input)
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integer :: idx(0:n_det_input)
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logical :: good
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integer :: c_ref
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integer :: connected_to_ref
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double precision :: hka, haa
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double precision :: haj
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double precision :: f
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integer :: connected_to_ref_by_mono
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logical :: is_in_wavefunction
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double precision :: H_array(n_det_input)
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double precision :: contrib,lambda_i,accu
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integer :: number_of_holes,n_h, number_of_particles,n_p
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do i=1,n_selected
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c_ref = connected_to_ref_by_mono(det_buffer(1,1,i),psi_det_generators_input,N_int,i_generator,Ndet_generators)
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if (c_ref /= 0) then
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cycle
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endif
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if (is_in_wavefunction(det_buffer(1,1,i),Nint)) then
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cycle
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endif
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print*
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n_h = number_of_holes(det_buffer(1,1,i))
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n_p = number_of_particles(det_buffer(1,1,i))
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print*,'n_h,n_p = ',n_h,n_p
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call get_excitation_degree_vector(psi_det_input,det_buffer(1,1,i),degree,N_int,n_det_input,idx)
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H_array = 0.d0
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do k=1,idx(0)
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call i_h_j(det_buffer(1,1,i),psi_det_input(1,1,idx(k)),Nint,hka)
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H_array(idx(k)) = hka
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enddo
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call i_h_j(det_buffer(1,1,i),det_buffer(1,1,i),Nint,haa)
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f = 1.d0/(E_ref-haa)
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lambda_i = f
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do k=1,idx(0)
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||||
contrib = H_array(idx(k)) * H_array(idx(k)) * lambda_i
|
||||
delta_ij_generators_(idx(k), idx(k)) += contrib
|
||||
do j=k+1,idx(0)
|
||||
contrib = H_array(idx(k)) * H_array(idx(j)) * lambda_i
|
||||
delta_ij_generators_(idx(k), idx(j)) += contrib
|
||||
delta_ij_generators_(idx(j), idx(k)) += contrib
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
Loading…
Reference in New Issue
Block a user