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https://github.com/LCPQ/quantum_package
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51 lines
1.3 KiB
Fortran
51 lines
1.3 KiB
Fortran
program save_only_singles
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implicit none
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read_wf = .True.
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touch read_wf
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call routine
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end
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subroutine routine
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implicit none
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integer :: i,j,k,l
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use bitmasks
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integer :: n_det_restart,degree
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integer(bit_kind),allocatable :: psi_det_tmp(:,:,:)
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double precision ,allocatable :: psi_coef_tmp(:,:),accu(:)
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integer, allocatable :: index_restart(:)
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allocate(index_restart(N_det))
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N_det_restart = 0
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do i = 1, N_det
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call get_excitation_degree(psi_det(1,1,1),psi_det(1,1,i),degree,N_int)
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if(degree == 0 .or. degree==1)then
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N_det_restart +=1
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index_restart(N_det_restart) = i
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cycle
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endif
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enddo
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allocate (psi_det_tmp(N_int,2,N_det_restart),psi_coef_tmp(N_det_restart,N_states),accu(N_states))
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accu = 0.d0
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do i = 1, N_det_restart
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do j = 1, N_int
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psi_det_tmp(j,1,i) = psi_det(j,1,index_restart(i))
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psi_det_tmp(j,2,i) = psi_det(j,2,index_restart(i))
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enddo
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do j = 1,N_states
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psi_coef_tmp(i,j) = psi_coef(index_restart(i),j)
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accu(j) += psi_coef_tmp(i,j) * psi_coef_tmp(i,j)
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enddo
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enddo
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do j = 1, N_states
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accu(j) = 1.d0/dsqrt(accu(j))
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enddo
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do j = 1,N_states
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do i = 1, N_det_restart
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psi_coef_tmp(i,j) = psi_coef_tmp(i,j) * accu(j)
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enddo
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enddo
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call save_wavefunction_general(N_det_restart,N_states,psi_det_tmp,N_det_restart,psi_coef_tmp)
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deallocate (psi_det_tmp,psi_coef_tmp,accu,index_restart)
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end
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