2015-03-27 13:32:43 +01:00
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subroutine write_spindeterminants
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use bitmasks
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implicit none
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integer*8, allocatable :: tmpdet(:,:)
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integer :: N_int2
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integer :: i,j,k
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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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equivalence (det_8, det_bk)
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N_int2 = (N_int*bit_kind)/8
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call ezfio_set_spindeterminants_n_det_alpha(N_det_alpha_unique)
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call ezfio_set_spindeterminants_n_det_beta(N_det_beta_unique)
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call ezfio_set_spindeterminants_n_int(N_int)
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call ezfio_set_spindeterminants_bit_kind(bit_kind)
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call ezfio_set_spindeterminants_n_states(N_states)
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allocate(tmpdet(N_int2,N_det_alpha_unique))
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do i=1,N_det_alpha_unique
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do k=1,N_int
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det_bk(k) = psi_det_alpha_unique(k,i)
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enddo
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do k=1,N_int2
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tmpdet(k,i) = det_8(k)
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enddo
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enddo
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call ezfio_set_spindeterminants_psi_det_alpha(psi_det_alpha_unique)
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deallocate(tmpdet)
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2015-03-28 00:15:09 +01:00
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2015-03-27 13:32:43 +01:00
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allocate(tmpdet(N_int2,N_det_beta_unique))
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do i=1,N_det_beta_unique
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do k=1,N_int
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det_bk(k) = psi_det_beta_unique(k,i)
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enddo
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do k=1,N_int2
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tmpdet(k,i) = det_8(k)
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enddo
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enddo
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call ezfio_set_spindeterminants_psi_det_beta(psi_det_beta_unique)
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deallocate(tmpdet)
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2015-03-28 00:15:09 +01:00
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2015-03-27 13:32:43 +01:00
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call ezfio_set_spindeterminants_psi_coef_matrix(psi_svd_matrix)
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2015-03-28 00:15:09 +01:00
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integer :: n_svd_coefs
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double precision :: norm, f
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f = 1.d0/dble(N_states)
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norm = 1.d0
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do n_svd_coefs=1,N_det_alpha_unique
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do k=1,N_states
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norm -= psi_svd_coefs(n_svd_coefs,k)*psi_svd_coefs(n_svd_coefs,k)
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enddo
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if (norm < 1.d-6) then
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exit
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endif
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enddo
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n_svd_coefs -= 1
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call ezfio_set_spindeterminants_n_svd_coefs(n_svd_coefs)
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double precision, allocatable :: dtmp(:,:,:)
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allocate(dtmp(N_det_alpha_unique,n_svd_coefs,N_states))
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do k=1,N_states
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do j=1,n_svd_coefs
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do i=1,N_det_alpha_unique
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dtmp(i,j,k) = psi_svd_alpha(i,j,k)
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enddo
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enddo
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enddo
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call ezfio_set_spindeterminants_psi_svd_alpha(dtmp)
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deallocate(dtmp)
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allocate(dtmp(N_det_beta_unique,n_svd_coefs,N_states))
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do k=1,N_states
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do j=1,n_svd_coefs
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do i=1,N_det_beta_unique
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dtmp(i,j,k) = psi_svd_beta(i,j,k)
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enddo
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enddo
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enddo
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call ezfio_set_spindeterminants_psi_svd_beta(dtmp)
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deallocate(dtmp)
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allocate(dtmp(n_svd_coefs,N_states,1))
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do k=1,N_states
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do j=1,n_svd_coefs
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dtmp(j,k,1) = psi_svd_coefs(j,k)
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enddo
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enddo
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call ezfio_set_spindeterminants_psi_svd_coefs(dtmp)
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deallocate(dtmp)
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2015-03-27 13:32:43 +01:00
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end
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