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https://github.com/LCPQ/quantum_package
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mend
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@ -102,7 +102,8 @@
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BEGIN_PROVIDER[double precision, eigenvalues_CIS,(n_state_CIS)]
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&BEGIN_PROVIDER[double precision, coefs_CIS, (size_psi_CIS,n_state_CIS)]
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&BEGIN_PROVIDER[double precision, coefs_CIS, (size_psi_CIS,n_state_CIS)]
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&BEGIN_PROVIDER[double precision, s_2_CIS,(n_state_CIS)]
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use bitmasks
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BEGIN_DOC
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@ -133,6 +134,7 @@
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coefs_CIS(k,i)=eigvectors(k,i)
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enddo
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call get_s2_u0(psi_CIS,coefs_tmp,size_psi_CIS,size_psi_CIS,s2)
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s_2_CIS(i) = s2
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enddo
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END_PROVIDER
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@ -213,52 +213,6 @@ END_PROVIDER
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END_PROVIDER
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subroutine read_dets(det,Nint,Ndet)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Reads the determinants from the EZFIO file
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END_DOC
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integer, intent(in) :: Nint,Ndet
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integer(bit_kind), intent(out) :: det(Nint,2,Ndet)
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integer*8, allocatable :: psi_det_read(:,:,:)
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double precision, allocatable :: psi_coef_read(:,:)
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integer*8 :: det_8(100)
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integer(bit_kind) :: det_bk((100*8)/bit_kind)
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integer :: N_int2
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integer :: i,k
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equivalence (det_8, det_bk)
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call ezfio_get_determinants_N_int(N_int2)
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ASSERT (N_int2 == Nint)
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call ezfio_get_determinants_bit_kind(k)
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ASSERT (k == bit_kind)
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N_int2 = (Nint*bit_kind)/8
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allocate (psi_det_read(N_int2,2,Ndet))
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call ezfio_get_determinants_psi_det (psi_det_read)
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! print*,'N_int2 = ',N_int2,N_int
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! print*,'k',k,bit_kind
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! print*,'psi_det_read = ',Ndet
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do i=1,Ndet
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do k=1,N_int2
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det_8(k) = psi_det_read(k,1,i)
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enddo
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do k=1,Nint
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det(k,1,i) = det_bk(k)
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enddo
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do k=1,N_int2
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det_8(k) = psi_det_read(k,2,i)
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enddo
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do k=1,Nint
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det(k,2,i) = det_bk(k)
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enddo
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enddo
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deallocate(psi_det_read)
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end
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BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states_diag) ]
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implicit none
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