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https://github.com/QuantumPackage/qp2.git
synced 2024-06-24 06:02:26 +02:00
581 lines
18 KiB
Fortran
581 lines
18 KiB
Fortran
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subroutine H_apply_cis_kpts_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in )
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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 = 8192
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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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double precision, intent(in) :: fock_diag_tmp(2,mo_num+1)
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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 :: iproc
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integer(bit_kind) :: key_mask(N_int, 2)
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logical :: check_double_excitation
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logical :: is_a_2h1p
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logical :: is_a_2h
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logical :: is_a_1h1p
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logical :: is_a_1h2p
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logical :: is_a_1h
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logical :: is_a_1p
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logical :: is_a_2p
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logical :: yes_no
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do k=1,N_int
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key_mask(k,1) = 0_bit_kind
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key_mask(k,2) = 0_bit_kind
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enddo
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iproc = iproc_in
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check_double_excitation = .True.
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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_ab(particle,occ_particle,N_elec_in_key_part_1,N_int)
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call bitstring_to_list_ab(hole,occ_hole,N_elec_in_key_hole_1,N_int)
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allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_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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do ispin=1,2
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other_spin = iand(ispin,1)+1
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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 = shiftr(i_a-1,bit_kind_shift)+1
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j = i_a-shiftl(k-1,bit_kind_shift)-1
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hole(k,ispin) = ibclr(hole(k,ispin),j)
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k_a = shiftr(j_a-1,bit_kind_shift)+1
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l_a = j_a-shiftl(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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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 fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)
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key_idx = 0
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endif
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enddo ! ii
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enddo ! ispin
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call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)
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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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end
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subroutine H_apply_cis_kpts()
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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 :: i_generator
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double precision :: wall_0, wall_1
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integer(bit_kind), allocatable :: mask(:,:,:)
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integer(bit_kind), allocatable :: mask_kpts(:,:,:,:)
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integer :: kk
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integer :: ispin, k
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integer :: iproc
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double precision, allocatable :: fock_diag_tmp(:,:)
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if (is_complex) then
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PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators_complex
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else
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PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators
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endif
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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), fock_diag_tmp(2,mo_num+1) )
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allocate( mask_kpts(N_int,2,6,kpt_num), fock_diag_tmp(2,mo_num+1) )
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do i_generator=1,N_det_generators
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! Compute diagonal of the Fock matrix
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!call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
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fock_diag_tmp=0.d0
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! Create bit masks for holes and particles
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do kk=1,kpt_num
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do ispin=1,2
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do k=1,N_int
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mask_kpts(k,ispin,s_hole,kk) = &
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iand(generators_bitmask_kpts(k,ispin,s_hole,kk), &
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psi_det_generators(k,ispin,i_generator) )
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mask_kpts(k,ispin,s_part,kk) = &
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iand(generators_bitmask_kpts(k,ispin,s_part,kk), &
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not(psi_det_generators(k,ispin,i_generator)) )
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! mask_kpts(k,ispin,d_hole1,kk) = &
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! iand(generators_bitmask_kpts(k,ispin,d_hole1,kk), &
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! psi_det_generators(k,ispin,i_generator) )
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! mask_kpts(k,ispin,d_part1,kk) = &
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! iand(generators_bitmask_kpts(k,ispin,d_part1,kk), &
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! not(psi_det_generators(k,ispin,i_generator)) )
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! mask_kpts(k,ispin,d_hole2,kk) = &
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! iand(generators_bitmask_kpts(k,ispin,d_hole2,kk), &
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! psi_det_generators(k,ispin,i_generator) )
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! mask_kpts(k,ispin,d_part2,kk) = &
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! iand(generators_bitmask_kpts(k,ispin,d_part2,kk), &
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! not(psi_det_generators(k,ispin,i_generator)) )
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enddo
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enddo
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enddo
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!if(.False.)then
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! call H_apply_cis_kpts_diexc(psi_det_generators(1,1,i_generator), &
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! psi_det_generators(1,1,1), &
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! mask(1,1,d_hole1), mask(1,1,d_part1), &
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! mask(1,1,d_hole2), mask(1,1,d_part2), &
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! fock_diag_tmp, i_generator, iproc )
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!endif
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if(.True.)then
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do kk=1,kpt_num
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call H_apply_cis_kpts_monoexc(psi_det_generators(1,1,i_generator), &
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mask_kpts(1,1,s_hole,kk), mask_kpts(1,1,s_part,kk ), &
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fock_diag_tmp, i_generator, iproc )
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enddo
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endif
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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(6,*) &
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100.*float(i_generator)/float(N_det_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, fock_diag_tmp )
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deallocate( mask_kpts, fock_diag_tmp )
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call copy_H_apply_buffer_to_wf
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if (s2_eig) then
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call make_s2_eigenfunction
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endif
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if (is_complex) then
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SOFT_TOUCH psi_det psi_coef_complex N_det
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else
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SOFT_TOUCH psi_det psi_coef N_det
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endif
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! Sort H_jj to find the N_states lowest states
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integer :: i
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integer, allocatable :: iorder(:)
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double precision, allocatable :: H_jj(:)
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double precision, external :: diag_h_mat_elem
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allocate(H_jj(N_det),iorder(N_det))
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(psi_det,N_int,H_jj,iorder,N_det) &
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!$OMP PRIVATE(i)
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!$OMP DO
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do i = 1, N_det
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H_jj(i) = diag_h_mat_elem(psi_det(1,1,i),N_int)
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iorder(i) = i
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call dsort(H_jj,iorder,N_det)
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if (is_complex) then
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do k=1,N_states
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psi_coef_complex(iorder(k),k) = (1.d0,0.d0)
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enddo
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else
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do k=1,N_states
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psi_coef(iorder(k),k) = 1.d0
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enddo
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endif
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deallocate(H_jj,iorder)
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end
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subroutine H_apply_cis_sym_kpts_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in )
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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 = 8192
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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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double precision, intent(in) :: fock_diag_tmp(2,mo_num+1)
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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 :: iproc
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integer(bit_kind) :: key_mask(N_int, 2)
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logical :: check_double_excitation
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logical :: is_a_2h1p
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logical :: is_a_2h
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logical :: is_a_1h1p
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logical :: is_a_1h2p
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logical :: is_a_1h
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logical :: is_a_1p
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logical :: is_a_2p
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logical :: yes_no
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do k=1,N_int
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key_mask(k,1) = 0_bit_kind
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key_mask(k,2) = 0_bit_kind
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enddo
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iproc = iproc_in
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check_double_excitation = .True.
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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_ab(particle,occ_particle,N_elec_in_key_part_1,N_int)
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call bitstring_to_list_ab(hole,occ_hole,N_elec_in_key_hole_1,N_int)
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allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_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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do ispin=1,2
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other_spin = iand(ispin,1)+1
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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 = shiftr(i_a-1,bit_kind_shift)+1
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j = i_a-shiftl(k-1,bit_kind_shift)-1
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hole(k,ispin) = ibclr(hole(k,ispin),j)
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k_a = shiftr(j_a-1,bit_kind_shift)+1
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l_a = j_a-shiftl(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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call connected_to_hf(hole,yes_no)
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if (.not.yes_no) cycle
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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 fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)
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key_idx = 0
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endif
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enddo ! ii
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enddo ! ispin
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call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)
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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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end
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subroutine H_apply_cis_sym_kpts()
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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 :: i_generator
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double precision :: wall_0, wall_1
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integer(bit_kind), allocatable :: mask(:,:,:)
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integer(bit_kind), allocatable :: mask_kpts(:,:,:,:)
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integer :: kk
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integer :: ispin, k
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integer :: iproc
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double precision, allocatable :: fock_diag_tmp(:,:)
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|
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if (is_complex) then
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PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators_complex
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else
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PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators
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endif
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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), fock_diag_tmp(2,mo_num+1) )
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allocate( mask_kpts(N_int,2,6,kpt_num), fock_diag_tmp(2,mo_num+1) )
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do i_generator=1,N_det_generators
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! Compute diagonal of the Fock matrix
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!call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
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fock_diag_tmp=0.d0
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|
|
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! Create bit masks for holes and particles
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do kk=1,kpt_num
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do ispin=1,2
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do k=1,N_int
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mask_kpts(k,ispin,d_hole2,kk) = &
|
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iand(generators_bitmask_kpts(k,ispin,d_hole2,kk), &
|
|
psi_det_generators(k,ispin,i_generator) )
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mask_kpts(k,ispin,d_part2,kk) = &
|
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iand(generators_bitmask_kpts(k,ispin,d_part2,kk), &
|
|
not(psi_det_generators(k,ispin,i_generator)) )
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! mask_kpts(k,ispin,d_hole1,kk) = &
|
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! iand(generators_bitmask_kpts(k,ispin,d_hole1,kk), &
|
|
! psi_det_generators(k,ispin,i_generator) )
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! mask_kpts(k,ispin,d_part1,kk) = &
|
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! iand(generators_bitmask_kpts(k,ispin,d_part1,kk), &
|
|
! not(psi_det_generators(k,ispin,i_generator)) )
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|
! mask_kpts(k,ispin,d_hole2,kk) = &
|
|
! iand(generators_bitmask_kpts(k,ispin,d_hole2,kk), &
|
|
! psi_det_generators(k,ispin,i_generator) )
|
|
! mask_kpts(k,ispin,d_part2,kk) = &
|
|
! iand(generators_bitmask_kpts(k,ispin,d_part2,kk), &
|
|
! not(psi_det_generators(k,ispin,i_generator)) )
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!if(.False.)then
|
|
! call H_apply_cis_sym_kpts_diexc(psi_det_generators(1,1,i_generator), &
|
|
! psi_det_generators(1,1,1), &
|
|
! mask(1,1,d_hole1), mask(1,1,d_part1), &
|
|
! mask(1,1,d_hole2), mask(1,1,d_part2), &
|
|
! fock_diag_tmp, i_generator, iproc )
|
|
!endif
|
|
if(.True.)then
|
|
do kk=1,kpt_num
|
|
call H_apply_cis_sym_kpts_monoexc(psi_det_generators(1,1,i_generator), &
|
|
mask_kpts(1,1,s_hole,kk), mask_kpts(1,1,s_part,kk ), &
|
|
fock_diag_tmp, i_generator, iproc )
|
|
enddo
|
|
endif
|
|
call wall_time(wall_1)
|
|
|
|
if (wall_1 - wall_0 > 2.d0) then
|
|
write(6,*) &
|
|
100.*float(i_generator)/float(N_det_generators), '% in ', wall_1-wall_0, 's'
|
|
wall_0 = wall_1
|
|
endif
|
|
enddo
|
|
|
|
!deallocate( mask, fock_diag_tmp )
|
|
deallocate( mask_kpts, fock_diag_tmp )
|
|
|
|
call copy_H_apply_buffer_to_wf
|
|
if (s2_eig) then
|
|
call make_s2_eigenfunction
|
|
endif
|
|
if (is_complex) then
|
|
SOFT_TOUCH psi_det psi_coef_complex N_det
|
|
else
|
|
SOFT_TOUCH psi_det psi_coef N_det
|
|
endif
|
|
|
|
|
|
! Sort H_jj to find the N_states lowest states
|
|
integer :: i
|
|
integer, allocatable :: iorder(:)
|
|
double precision, allocatable :: H_jj(:)
|
|
double precision, external :: diag_h_mat_elem
|
|
allocate(H_jj(N_det),iorder(N_det))
|
|
!$OMP PARALLEL DEFAULT(NONE) &
|
|
!$OMP SHARED(psi_det,N_int,H_jj,iorder,N_det) &
|
|
!$OMP PRIVATE(i)
|
|
!$OMP DO
|
|
do i = 1, N_det
|
|
H_jj(i) = diag_h_mat_elem(psi_det(1,1,i),N_int)
|
|
iorder(i) = i
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
call dsort(H_jj,iorder,N_det)
|
|
if (is_complex) then
|
|
do k=1,N_states
|
|
psi_coef_complex(iorder(k),k) = (1.d0,0.d0)
|
|
enddo
|
|
else
|
|
do k=1,N_states
|
|
psi_coef(iorder(k),k) = 1.d0
|
|
enddo
|
|
endif
|
|
deallocate(H_jj,iorder)
|
|
|
|
|
|
end
|
|
|
|
|