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https://github.com/LCPQ/quantum_package
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571 lines
22 KiB
Fortran
571 lines
22 KiB
Fortran
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subroutine H_apply_dressed_pert_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_generator, iproc_in , delta_ij_generators_, Ndet_generators,psi_det_generators_input,E_ref )
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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 double 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
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double precision, intent(inout) :: delta_ij_generators_(Ndet_generators,Ndet_generators),E_ref
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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),allocatable :: keys_out(:,:,:)
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integer(bit_kind), intent(in) :: hole_1(N_int,2), particl_1(N_int,2)
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integer(bit_kind), intent(in) :: hole_2(N_int,2), particl_2(N_int,2)
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integer, intent(in) :: iproc_in
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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 :: key_union_hole_part(:)
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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 :: 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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double precision :: mo_bielec_integral
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logical :: is_a_two_holes_two_particles
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integer, allocatable :: ia_ja_pairs(:,:,:)
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integer, allocatable :: ib_jb_pairs(:,:)
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double precision :: diag_H_mat_elem
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integer :: iproc
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integer :: jtest_vvvv
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integer(omp_lock_kind), save :: lck, ifirst=0
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if (ifirst == 0) then
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!$ call omp_init_lock(lck)
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ifirst=1
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endif
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logical :: check_double_excitation
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logical :: is_a_1h1p
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logical :: b_cycle
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check_double_excitation = .True.
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iproc = iproc_in
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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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ib_jb_pairs(2,0:(elec_alpha_num)*mo_tot_num))
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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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ASSERT (i_a > 0)
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ASSERT (i_a <= mo_tot_num)
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do jj=1,N_elec_in_key_part_1(ispin) !particle
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j_a = occ_particle(jj,ispin)
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ASSERT (j_a > 0)
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ASSERT (j_a <= mo_tot_num)
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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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logical, allocatable :: array_pairs(:,:)
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allocate(array_pairs(mo_tot_num,mo_tot_num))
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accu = 0.d0
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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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ASSERT (i_a > 0)
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ASSERT (i_a <= mo_tot_num)
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j_a = ia_ja_pairs(2,ii,ispin)
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ASSERT (j_a > 0)
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ASSERT (j_a <= mo_tot_num)
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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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!!!! Second couple hole particle
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do j = 1, N_int
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hole_tmp(j,1) = iand(hole_2(j,1),hole(j,1))
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hole_tmp(j,2) = iand(hole_2(j,2),hole(j,2))
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particle_tmp(j,1) = iand(xor(particl_2(j,1),hole(j,1)),particl_2(j,1))
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particle_tmp(j,2) = iand(xor(particl_2(j,2),hole(j,2)),particl_2(j,2))
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enddo
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call bitstring_to_list(particle_tmp(1,1),occ_particle_tmp(1,1),N_elec_in_key_part_2(1),N_int)
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call bitstring_to_list(particle_tmp(1,2),occ_particle_tmp(1,2),N_elec_in_key_part_2(2),N_int)
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call bitstring_to_list(hole_tmp (1,1),occ_hole_tmp (1,1),N_elec_in_key_hole_2(1),N_int)
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call bitstring_to_list(hole_tmp (1,2),occ_hole_tmp (1,2),N_elec_in_key_hole_2(2),N_int)
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! hole = a^(+)_j_a(ispin) a_i_a(ispin)|key_in> : mono exc :: orb(i_a,ispin) --> orb(j_a,ispin)
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hole_save = hole
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! Build array of the non-zero integrals of second excitation
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array_pairs = .True.
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if (ispin == 1) then
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integer :: jjj
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i=0
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do kk = 1,N_elec_in_key_hole_2(other_spin)
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i_b = occ_hole_tmp(kk,other_spin)
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ASSERT (i_b > 0)
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ASSERT (i_b <= mo_tot_num)
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do jjj=1,N_elec_in_key_part_2(other_spin) ! particule
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j_b = occ_particle_tmp(jjj,other_spin)
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ASSERT (j_b > 0)
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ASSERT (j_b <= mo_tot_num)
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if (array_pairs(i_b,j_b)) then
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i+= 1
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ib_jb_pairs(1,i) = i_b
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ib_jb_pairs(2,i) = j_b
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endif
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enddo
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enddo
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ib_jb_pairs(1,0) = i
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do kk = 1,ib_jb_pairs(1,0)
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hole = hole_save
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i_b = ib_jb_pairs(1,kk)
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j_b = ib_jb_pairs(2,kk)
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k = ishft(i_b-1,-bit_kind_shift)+1
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j = i_b-ishft(k-1,bit_kind_shift)-1
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hole(k,other_spin) = ibclr(hole(k,other_spin),j)
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key = hole
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k = ishft(j_b-1,-bit_kind_shift)+1
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l = j_b-ishft(k-1,bit_kind_shift)-1
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key(k,other_spin) = ibset(key(k,other_spin),l)
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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) = key(k,1)
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keys_out(k,2,key_idx) = key(k,2)
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enddo
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ASSERT (key_idx <= size_max)
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if (key_idx == size_max) then
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call standard_dress(delta_ij_generators_,size_max,Ndet_generators,i_generator,key_idx,keys_out,N_int,iproc,psi_det_generators_input,E_ref)
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key_idx = 0
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endif
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enddo
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endif
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! does all the mono excitations of the same spin
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i=0
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do kk = 1,N_elec_in_key_hole_2(ispin)
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i_b = occ_hole_tmp(kk,ispin)
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if (i_b <= i_a.or.i_b == j_a) cycle
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ASSERT (i_b > 0)
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ASSERT (i_b <= mo_tot_num)
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do jjj=1,N_elec_in_key_part_2(ispin) ! particule
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j_b = occ_particle_tmp(jjj,ispin)
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ASSERT (j_b > 0)
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ASSERT (j_b <= mo_tot_num)
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if (j_b <= j_a) cycle
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if (array_pairs(i_b,j_b)) then
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i+= 1
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ib_jb_pairs(1,i) = i_b
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ib_jb_pairs(2,i) = j_b
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endif
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enddo
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enddo
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ib_jb_pairs(1,0) = i
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do kk = 1,ib_jb_pairs(1,0)
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hole = hole_save
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i_b = ib_jb_pairs(1,kk)
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j_b = ib_jb_pairs(2,kk)
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k = ishft(i_b-1,-bit_kind_shift)+1
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j = i_b-ishft(k-1,bit_kind_shift)-1
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hole(k,ispin) = ibclr(hole(k,ispin),j)
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key = hole
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k = ishft(j_b-1,-bit_kind_shift)+1
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l = j_b-ishft(k-1,bit_kind_shift)-1
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key(k,ispin) = ibset(key(k,ispin),l)
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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) = key(k,1)
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keys_out(k,2,key_idx) = key(k,2)
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enddo
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ASSERT (key_idx <= size_max)
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if (key_idx == size_max) then
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call standard_dress(delta_ij_generators_,size_max,Ndet_generators,i_generator,key_idx,keys_out,N_int,iproc,psi_det_generators_input,E_ref)
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key_idx = 0
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endif
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enddo ! kk
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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(delta_ij_generators_,size_max,Ndet_generators,i_generator,key_idx,keys_out,N_int,iproc,psi_det_generators_input,E_ref)
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deallocate (ia_ja_pairs, ib_jb_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,array_pairs,key_union_hole_part)
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! !$OMP END PARALLEL
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end
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subroutine H_apply_dressed_pert_monoexc(key_in, hole_1,particl_1,i_generator,iproc_in , delta_ij_generators_, Ndet_generators,psi_det_generators_input,E_ref )
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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
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double precision, intent(in) :: delta_ij_generators_(Ndet_generators,Ndet_generators),E_ref
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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(:,:)
|
||
|
|
integer,allocatable :: ib_jb_pairs(:,:)
|
||
|
|
integer :: kk,pp,other_spin,key_idx
|
||
|
|
integer :: N_elec_in_key_hole_1(2),N_elec_in_key_part_1(2)
|
||
|
|
integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2)
|
||
|
|
logical :: is_a_two_holes_two_particles
|
||
|
|
integer(bit_kind), allocatable :: key_union_hole_part(:)
|
||
|
|
|
||
|
|
integer, allocatable :: ia_ja_pairs(:,:,:)
|
||
|
|
logical, allocatable :: array_pairs(:,:)
|
||
|
|
double precision :: diag_H_mat_elem
|
||
|
|
integer(omp_lock_kind), save :: lck, ifirst=0
|
||
|
|
integer :: iproc
|
||
|
|
|
||
|
|
logical :: check_double_excitation
|
||
|
|
logical :: is_a_1h1p
|
||
|
|
logical :: is_a_1h
|
||
|
|
logical :: is_a_1p
|
||
|
|
iproc = iproc_in
|
||
|
|
|
||
|
|
check_double_excitation = .True.
|
||
|
|
|
||
|
|
check_double_excitation = .False.
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
if (ifirst == 0) then
|
||
|
|
ifirst=1
|
||
|
|
!!$ call omp_init_lock(lck)
|
||
|
|
endif
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
PROVIDE elec_num_tab
|
||
|
|
! !$OMP PARALLEL DEFAULT(SHARED) &
|
||
|
|
! !$OMP PRIVATE(i,j,k,l,keys_out,hole,particle, &
|
||
|
|
! !$OMP occ_particle,occ_hole,j_a,k_a,other_spin, &
|
||
|
|
! !$OMP hole_save,ispin,jj,l_a,ib_jb_pairs,array_pairs, &
|
||
|
|
! !$OMP accu,i_a,hole_tmp,particle_tmp,occ_particle_tmp, &
|
||
|
|
! !$OMP occ_hole_tmp,key_idx,i_b,j_b,key,N_elec_in_key_part_1,&
|
||
|
|
! !$OMP N_elec_in_key_hole_1,N_elec_in_key_part_2, &
|
||
|
|
! !$OMP N_elec_in_key_hole_2,ia_ja_pairs,key_union_hole_part) &
|
||
|
|
! !$OMP SHARED(key_in,N_int,elec_num_tab,mo_tot_num, &
|
||
|
|
! !$OMP hole_1, particl_1, hole_2, particl_2, &
|
||
|
|
! !$OMP elec_alpha_num,i_generator) FIRSTPRIVATE(iproc)
|
||
|
|
!!$ iproc = omp_get_thread_num()
|
||
|
|
allocate (keys_out(N_int,2,size_max), hole_save(N_int,2), &
|
||
|
|
key(N_int,2),hole(N_int,2), particle(N_int,2), hole_tmp(N_int,2),&
|
||
|
|
particle_tmp(N_int,2), occ_particle(N_int*bit_kind_size,2), &
|
||
|
|
occ_hole(N_int*bit_kind_size,2), occ_particle_tmp(N_int*bit_kind_size,2),&
|
||
|
|
occ_hole_tmp(N_int*bit_kind_size,2),key_union_hole_part(N_int))
|
||
|
|
|
||
|
|
!!!! First couple hole particle
|
||
|
|
do j = 1, N_int
|
||
|
|
hole(j,1) = iand(hole_1(j,1),key_in(j,1))
|
||
|
|
hole(j,2) = iand(hole_1(j,2),key_in(j,2))
|
||
|
|
particle(j,1) = iand(xor(particl_1(j,1),key_in(j,1)),particl_1(j,1))
|
||
|
|
particle(j,2) = iand(xor(particl_1(j,2),key_in(j,2)),particl_1(j,2))
|
||
|
|
enddo
|
||
|
|
|
||
|
|
call bitstring_to_list(particle(1,1),occ_particle(1,1),N_elec_in_key_part_1(1),N_int)
|
||
|
|
call bitstring_to_list(particle(1,2),occ_particle(1,2),N_elec_in_key_part_1(2),N_int)
|
||
|
|
call bitstring_to_list(hole (1,1),occ_hole (1,1),N_elec_in_key_hole_1(1),N_int)
|
||
|
|
call bitstring_to_list(hole (1,2),occ_hole (1,2),N_elec_in_key_hole_1(2),N_int)
|
||
|
|
allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_tot_num,2))
|
||
|
|
|
||
|
|
do ispin=1,2
|
||
|
|
i=0
|
||
|
|
do ii=N_elec_in_key_hole_1(ispin),1,-1 ! hole
|
||
|
|
i_a = occ_hole(ii,ispin)
|
||
|
|
do jj=1,N_elec_in_key_part_1(ispin) !particule
|
||
|
|
j_a = occ_particle(jj,ispin)
|
||
|
|
i += 1
|
||
|
|
ia_ja_pairs(1,i,ispin) = i_a
|
||
|
|
ia_ja_pairs(2,i,ispin) = j_a
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
ia_ja_pairs(1,0,ispin) = i
|
||
|
|
enddo
|
||
|
|
|
||
|
|
key_idx = 0
|
||
|
|
|
||
|
|
integer :: i_a,j_a,i_b,j_b,k_a,l_a,k_b,l_b
|
||
|
|
integer(bit_kind) :: test(N_int,2)
|
||
|
|
double precision :: accu
|
||
|
|
accu = 0.d0
|
||
|
|
integer :: jjtest,na,nb
|
||
|
|
do ispin=1,2
|
||
|
|
other_spin = iand(ispin,1)+1
|
||
|
|
! !$OMP DO SCHEDULE (static)
|
||
|
|
do ii=1,ia_ja_pairs(1,0,ispin)
|
||
|
|
i_a = ia_ja_pairs(1,ii,ispin)
|
||
|
|
j_a = ia_ja_pairs(2,ii,ispin)
|
||
|
|
hole = key_in
|
||
|
|
k = ishft(i_a-1,-bit_kind_shift)+1
|
||
|
|
j = i_a-ishft(k-1,bit_kind_shift)-1
|
||
|
|
|
||
|
|
hole(k,ispin) = ibclr(hole(k,ispin),j)
|
||
|
|
k_a = ishft(j_a-1,-bit_kind_shift)+1
|
||
|
|
l_a = j_a-ishft(k_a-1,bit_kind_shift)-1
|
||
|
|
|
||
|
|
hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
|
||
|
|
na = 0
|
||
|
|
nb = 0
|
||
|
|
! if (is_a_1h(hole)) then
|
||
|
|
! cycle
|
||
|
|
! endif
|
||
|
|
! if (is_a_1p(hole)) then
|
||
|
|
! cycle
|
||
|
|
! endif
|
||
|
|
|
||
|
|
|
||
|
|
key_idx += 1
|
||
|
|
do k=1,N_int
|
||
|
|
keys_out(k,1,key_idx) = hole(k,1)
|
||
|
|
keys_out(k,2,key_idx) = hole(k,2)
|
||
|
|
enddo
|
||
|
|
if (key_idx == size_max) then
|
||
|
|
call standard_dress(delta_ij_generators_,size_max,Ndet_generators,i_generator,key_idx,keys_out,N_int,iproc,psi_det_generators_input,E_ref)
|
||
|
|
key_idx = 0
|
||
|
|
endif
|
||
|
|
enddo ! ii
|
||
|
|
! !$OMP ENDDO NOWAIT
|
||
|
|
enddo ! ispin
|
||
|
|
call standard_dress(delta_ij_generators_,size_max,Ndet_generators,i_generator,key_idx,keys_out,N_int,iproc,psi_det_generators_input,E_ref)
|
||
|
|
|
||
|
|
deallocate (ia_ja_pairs, &
|
||
|
|
keys_out, hole_save, &
|
||
|
|
key,hole, particle, hole_tmp,&
|
||
|
|
particle_tmp, occ_particle, &
|
||
|
|
occ_hole, occ_particle_tmp,&
|
||
|
|
occ_hole_tmp,key_union_hole_part)
|
||
|
|
! !$OMP END PARALLEL
|
||
|
|
|
||
|
|
|
||
|
|
end
|
||
|
|
|
||
|
|
|
||
|
|
subroutine H_apply_dressed_pert(delta_ij_generators_, Ndet_generators,psi_det_generators_input,E_ref)
|
||
|
|
implicit none
|
||
|
|
use omp_lib
|
||
|
|
use bitmasks
|
||
|
|
BEGIN_DOC
|
||
|
|
! Calls H_apply on the HF determinant and selects all connected single and double
|
||
|
|
! excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||
|
|
END_DOC
|
||
|
|
|
||
|
|
|
||
|
|
integer, intent(in) :: Ndet_generators
|
||
|
|
integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators),E_ref
|
||
|
|
double precision, intent(in) :: delta_ij_generators_(Ndet_generators,Ndet_generators)
|
||
|
|
|
||
|
|
|
||
|
|
integer :: i_generator, nmax
|
||
|
|
double precision :: wall_0, wall_1
|
||
|
|
integer(omp_lock_kind) :: lck
|
||
|
|
integer(bit_kind), allocatable :: mask(:,:,:)
|
||
|
|
integer :: ispin, k
|
||
|
|
integer :: iproc
|
||
|
|
|
||
|
|
|
||
|
|
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map
|
||
|
|
|
||
|
|
nmax = mod( Ndet_generators,nproc )
|
||
|
|
|
||
|
|
|
||
|
|
! !$ call omp_init_lock(lck)
|
||
|
|
call wall_time(wall_0)
|
||
|
|
|
||
|
|
iproc = 0
|
||
|
|
allocate( mask(N_int,2,6) )
|
||
|
|
do i_generator=1,nmax
|
||
|
|
|
||
|
|
! ! Create bit masks for holes and particles
|
||
|
|
do ispin=1,2
|
||
|
|
do k=1,N_int
|
||
|
|
mask(k,ispin,s_hole) = &
|
||
|
|
iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), &
|
||
|
|
psi_det_generators_input(k,ispin,i_generator) )
|
||
|
|
mask(k,ispin,s_part) = &
|
||
|
|
iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), &
|
||
|
|
not(psi_det_generators_input(k,ispin,i_generator)) )
|
||
|
|
mask(k,ispin,d_hole1) = &
|
||
|
|
iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), &
|
||
|
|
psi_det_generators_input(k,ispin,i_generator) )
|
||
|
|
mask(k,ispin,d_part1) = &
|
||
|
|
iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), &
|
||
|
|
not(psi_det_generators_input(k,ispin,i_generator)) )
|
||
|
|
mask(k,ispin,d_hole2) = &
|
||
|
|
iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), &
|
||
|
|
psi_det_generators_input(k,ispin,i_generator) )
|
||
|
|
mask(k,ispin,d_part2) = &
|
||
|
|
iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), &
|
||
|
|
not(psi_det_generators_input(k,ispin,i_generator)) )
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
if(.False.)then
|
||
|
|
call H_apply_dressed_pert_diexc(psi_det_generators_input(1,1,i_generator), &
|
||
|
|
mask(1,1,d_hole1), mask(1,1,d_part1), &
|
||
|
|
mask(1,1,d_hole2), mask(1,1,d_part2), &
|
||
|
|
i_generator, iproc , delta_ij_generators_, Ndet_generators,psi_det_generators_input,E_ref)
|
||
|
|
endif
|
||
|
|
if(.True.)then
|
||
|
|
call H_apply_dressed_pert_monoexc(psi_det_generators_input(1,1,i_generator), &
|
||
|
|
mask(1,1,s_hole ), mask(1,1,s_part ), &
|
||
|
|
i_generator, iproc , delta_ij_generators_, Ndet_generators,psi_det_generators_input,E_ref)
|
||
|
|
endif
|
||
|
|
call wall_time(wall_1)
|
||
|
|
|
||
|
|
if (wall_1 - wall_0 > 2.d0) then
|
||
|
|
write(output_determinants,*) &
|
||
|
|
100.*float(i_generator)/float(Ndet_generators), '% in ', wall_1-wall_0, 's'
|
||
|
|
wall_0 = wall_1
|
||
|
|
endif
|
||
|
|
enddo
|
||
|
|
|
||
|
|
deallocate( mask )
|
||
|
|
|
||
|
|
! !$OMP PARALLEL DEFAULT(SHARED) &
|
||
|
|
! !$OMP PRIVATE(i_generator,wall_1,wall_0,ispin,k,mask,iproc)
|
||
|
|
call wall_time(wall_0)
|
||
|
|
! !$ iproc = omp_get_thread_num()
|
||
|
|
allocate( mask(N_int,2,6) )
|
||
|
|
! !$OMP DO SCHEDULE(dynamic,1)
|
||
|
|
do i_generator=nmax+1,Ndet_generators
|
||
|
|
|
||
|
|
! Create bit masks for holes and particles
|
||
|
|
do ispin=1,2
|
||
|
|
do k=1,N_int
|
||
|
|
mask(k,ispin,s_hole) = &
|
||
|
|
iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), &
|
||
|
|
psi_det_generators_input(k,ispin,i_generator) )
|
||
|
|
mask(k,ispin,s_part) = &
|
||
|
|
iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), &
|
||
|
|
not(psi_det_generators_input(k,ispin,i_generator)) )
|
||
|
|
mask(k,ispin,d_hole1) = &
|
||
|
|
iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), &
|
||
|
|
psi_det_generators_input(k,ispin,i_generator) )
|
||
|
|
mask(k,ispin,d_part1) = &
|
||
|
|
iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), &
|
||
|
|
not(psi_det_generators_input(k,ispin,i_generator)) )
|
||
|
|
mask(k,ispin,d_hole2) = &
|
||
|
|
iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), &
|
||
|
|
psi_det_generators_input(k,ispin,i_generator) )
|
||
|
|
mask(k,ispin,d_part2) = &
|
||
|
|
iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), &
|
||
|
|
not (psi_det_generators_input(k,ispin,i_generator)) )
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
if(.False.)then
|
||
|
|
call H_apply_dressed_pert_diexc(psi_det_generators_input(1,1,i_generator), &
|
||
|
|
mask(1,1,d_hole1), mask(1,1,d_part1), &
|
||
|
|
mask(1,1,d_hole2), mask(1,1,d_part2), &
|
||
|
|
i_generator, iproc , delta_ij_generators_, Ndet_generators,psi_det_generators_input,E_ref)
|
||
|
|
endif
|
||
|
|
if(.True.)then
|
||
|
|
call H_apply_dressed_pert_monoexc(psi_det_generators_input(1,1,i_generator), &
|
||
|
|
mask(1,1,s_hole ), mask(1,1,s_part ), &
|
||
|
|
i_generator, iproc , delta_ij_generators_, Ndet_generators,psi_det_generators_input,E_ref)
|
||
|
|
endif
|
||
|
|
! !$ call omp_set_lock(lck)
|
||
|
|
call wall_time(wall_1)
|
||
|
|
|
||
|
|
if (wall_1 - wall_0 > 2.d0) then
|
||
|
|
write(output_determinants,*) &
|
||
|
|
100.*float(i_generator)/float(Ndet_generators), '% in ', wall_1-wall_0, 's'
|
||
|
|
wall_0 = wall_1
|
||
|
|
endif
|
||
|
|
! !$ call omp_unset_lock(lck)
|
||
|
|
enddo
|
||
|
|
! !$OMP END DO
|
||
|
|
deallocate( mask )
|
||
|
|
! !$OMP END PARALLEL
|
||
|
|
! !$ call omp_destroy_lock(lck)
|
||
|
|
|
||
|
|
|
||
|
|
end
|
||
|
|
|
||
|
|
|