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https://gitlab.com/scemama/qp_plugins_scemama.git
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100 lines
2.8 KiB
Fortran
100 lines
2.8 KiB
Fortran
subroutine write_champ_csf
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implicit none
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integer, parameter :: istate=1
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character*(2048) :: format
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integer :: i, n_elements, j, k
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integer, allocatable :: list(:,:)
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integer :: startdet, enddet, iunit
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integer :: ndetI, bfIcfg, s
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double precision :: phasedet
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integer :: idx
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open(newunit=iunit, file='det.'//ezfio_filename)
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write(iunit, '(A, X, I4, X, A, X, I4)') '&electrons nelec', elec_num, 'nup', elec_alpha_num
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! Determinants
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write(iunit, '(A, I10)') 'determinants', N_det
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write(format,*) '(', N_det, '(F12.8, X))'
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write(iunit, format) psi_coef(1:N_det,istate)
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write(format,*) '( ', elec_alpha_num, '(I4,X), 2X, ', elec_beta_num, '(I4,X))'
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allocate ( list(bit_kind_size,2) )
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do i=1, N_det
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call bitstring_to_list( psi_det(1,1,i), list(1,1), n_elements, N_int)
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call bitstring_to_list( psi_det(1,2,i), list(1,2), n_elements, N_int)
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write(iunit,format) list(1:elec_alpha_num,1), list(1:elec_beta_num,2)
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end do
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write(iunit, '(A)') 'end'
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! CSF
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write(iunit, '(A, I10, X, I3)') 'csf', N_csf, N_states
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write(format,*) '(', N_csf, '(F12.8, X))'
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do i=1,N_states
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write(iunit, format) psi_csf_coef(1:N_csf,i)
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end do
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write(iunit, '(A)') 'end'
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! CSF map
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phasedet = 1.0d0
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ndetI = 0
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do i=1,N_configuration
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startdet = psi_configuration_to_psi_det(1,i)
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enddet = psi_configuration_to_psi_det(2,i)
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s = 0
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do k=1,N_int
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if (psi_configuration(k,1,i) == 0_bit_kind) cycle
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s = s + popcnt(psi_configuration(k,1,i))
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enddo
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bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
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do k=1,bfIcfg
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do j = startdet, enddet
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if (DetToCSFTransformationMatrix(s,k,j-startdet+1) == 0.d0) cycle
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ndetI += 1
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end do
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end do
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end do
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write(iunit, '(A)') 'csfmap'
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write(iunit, '(I10, I10, I10)') n_csf, n_det, ndetI
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do i=1,N_configuration
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startdet = psi_configuration_to_psi_det(1,i)
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enddet = psi_configuration_to_psi_det(2,i)
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s = 0
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do k=1,N_int
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if (psi_configuration(k,1,i) == 0_bit_kind) cycle
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s = s + popcnt(psi_configuration(k,1,i))
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enddo
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bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
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do k=1,bfIcfg
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ndetI = 0
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do j = startdet, enddet
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if (DetToCSFTransformationMatrix(s,k,j-startdet+1) == 0.d0) cycle
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ndetI += 1
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end do
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write(iunit, '(I4)') ndetI
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do j = startdet, enddet
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if (DetToCSFTransformationMatrix(s,k,j-startdet+1) == 0.d0) cycle
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idx = psi_configuration_to_psi_det_data(j)
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call get_phase_qp_to_cfg(psi_det(1,1,idx), psi_det(1,2,idx), phasedet)
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write(iunit, '(I10, F18.12)') idx, DetToCSFTransformationMatrix(s,k,j-startdet+1)*phasedet
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end do
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end do
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end do
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write(iunit, '(A)') 'end'
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end
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