2016-02-19 00:20:28 +01:00
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subroutine $subroutine($params_main)
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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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$decls_main
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integer :: i_generator, nmax
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double precision :: wall_0, wall_1
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integer(bit_kind), allocatable :: mask(:,:,:)
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integer :: ispin, k
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integer :: iproc
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double precision, allocatable :: fock_diag_tmp(:,:)
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$initialization
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2017-04-20 08:45:56 +02:00
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PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators
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2016-02-19 00:20:28 +01:00
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nmax = mod( N_det_generators,nproc )
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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_tot_num+1) )
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do i_generator=1,nmax
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$skip
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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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! 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(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(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(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(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(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(k,ispin,i_generator)) )
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enddo
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enddo
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if($do_double_excitations)then
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call $subroutine_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 $params_post)
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endif
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if($do_mono_excitations)then
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call $subroutine_monoexc(psi_det_generators(1,1,i_generator), &
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mask(1,1,s_hole ), mask(1,1,s_part ), &
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fock_diag_tmp, i_generator, iproc $params_post)
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endif
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call wall_time(wall_1)
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$printout_always
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if (wall_1 - wall_0 > 2.d0) then
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$printout_now
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wall_0 = wall_1
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endif
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enddo
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deallocate( mask, fock_diag_tmp )
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!$OMP PARALLEL DEFAULT(SHARED) &
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!$OMP PRIVATE(i_generator,wall_1,wall_0,ispin,k,mask,iproc,fock_diag_tmp)
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call wall_time(wall_0)
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!$ iproc = omp_get_thread_num()
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allocate( mask(N_int,2,6), fock_diag_tmp(2,mo_tot_num+1) )
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!$OMP DO SCHEDULE(dynamic,1)
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do i_generator=nmax+1,N_det_generators
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$skip
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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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! 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(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(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(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(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(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(k,ispin,i_generator)) )
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enddo
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enddo
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if($do_double_excitations)then
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call $subroutine_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 $params_post)
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endif
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if($do_mono_excitations)then
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call $subroutine_monoexc(psi_det_generators(1,1,i_generator), &
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mask(1,1,s_hole ), mask(1,1,s_part ), &
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fock_diag_tmp, i_generator, iproc $params_post)
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endif
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2016-06-06 10:36:23 +02:00
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!$OMP CRITICAL
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2016-02-19 00:20:28 +01:00
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call wall_time(wall_1)
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$printout_always
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if (wall_1 - wall_0 > 2.d0) then
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$printout_now
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wall_0 = wall_1
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endif
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2016-06-06 10:36:23 +02:00
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!$OMP END CRITICAL
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2016-02-19 00:20:28 +01:00
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enddo
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!$OMP END DO
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deallocate( mask, fock_diag_tmp )
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!$OMP END PARALLEL
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$copy_buffer
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$generate_psi_guess
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end
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