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https://github.com/LCPQ/quantum_package
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52 lines
1.4 KiB
Fortran
52 lines
1.4 KiB
Fortran
subroutine save_dets_qmcchem
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use bitmasks
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implicit none
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character :: c(mo_tot_num)
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integer :: i,k
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integer, allocatable :: occ(:,:,:), occ_tmp(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: occ, occ_tmp
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read_wf = .True.
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TOUCH read_wf
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call ezfio_set_determinants_det_num(N_det)
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call ezfio_set_determinants_det_coef(psi_coef_sorted(1,1))
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allocate (occ(elec_alpha_num,N_det,2))
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! OMP PARALLEL DEFAULT(NONE) &
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! OMP PRIVATE(occ_tmp,i,k)&
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! OMP SHARED(N_det,psi_det_sorted,elec_alpha_num, &
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! OMP occ,elec_beta_num,N_int)
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allocate (occ_tmp(N_int*bit_kind_size,2))
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occ_tmp = 0
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! OMP DO
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do i=1,N_det
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call bitstring_to_list(psi_det_sorted(1,1,i), occ_tmp(1,1), elec_alpha_num, N_int )
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call bitstring_to_list(psi_det_sorted(1,2,i), occ_tmp(1,2), elec_beta_num, N_int )
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do k=1,elec_alpha_num
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occ(k,i,1) = occ_tmp(k,1)
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occ(k,i,2) = occ_tmp(k,2)
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enddo
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enddo
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! OMP END DO
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deallocate(occ_tmp)
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! OMP END PARALLEL
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call ezfio_set_determinants_det_occ(occ)
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call write_int(output_dets,N_det,'Determinants saved for QMC')
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deallocate(occ)
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open(unit=31,file=trim(ezfio_filename)//'/mo_basis/mo_classif')
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write(31,'(I1)') 1
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write(31,*) mo_tot_num
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do i=1,mo_tot_num
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write(31,'(A)') 'a'
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enddo
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close(31)
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call system('gzip -f '//trim(ezfio_filename)//'/mo_basis/mo_classif')
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end
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program save_for_qmc
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call save_dets_qmcchem
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call write_spindeterminants
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end
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