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https://github.com/LCPQ/quantum_package
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Remove file
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[nucl_num]
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[nucl_num]
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doc: Number of nuclei
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doc: Number of nuclei
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type: integer
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type: integer
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interface: ezfio
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interface: ezfio, provider
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[nucl_label]
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[nucl_label]
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doc: Nuclear labels
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doc: Nuclear labels
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type: character*(32)
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type: character*(32)
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size: (nuclei.nucl_num)
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size: (nuclei.nucl_num)
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interface: ezfio
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interface: ezfio, provider
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[nucl_charge]
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[nucl_charge]
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doc: Nuclear charges
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doc: Nuclear charges
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type:double precision
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type:double precision
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size: (nuclei.nucl_num)
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size: (nuclei.nucl_num)
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interface: ezfio
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interface: ezfio, provider
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[nucl_coord]
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[nucl_coord]
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doc: Nuclear coordinates in the format (:, {x,y,z})
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doc: Nuclear coordinates in the format (:, {x,y,z})
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@ -1,57 +1,14 @@
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BEGIN_PROVIDER [ integer, nucl_num ]
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BEGIN_PROVIDER [ integer, nucl_num_aligned ]
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&BEGIN_PROVIDER [ integer, nucl_num_aligned ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Number of nuclei
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! Number of nuclei algined
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END_DOC
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END_DOC
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PROVIDE ezfio_filename
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PROVIDE ezfio_filename
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nucl_num = 0
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logical :: has
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call ezfio_has_nuclei_nucl_num(has)
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if (has) then
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call ezfio_get_nuclei_nucl_num(nucl_num)
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else
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print *, irp_here
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stop 1
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endif
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ASSERT (nucl_num > 0)
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integer :: align_double
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integer :: align_double
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nucl_num_aligned = align_double(nucl_num)
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nucl_num_aligned = align_double(nucl_num)
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, nucl_charge, (nucl_num) ]
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implicit none
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BEGIN_DOC
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! Nuclear charges
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END_DOC
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PROVIDE ezfio_filename
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nucl_charge = -1.d0
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logical :: has
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call ezfio_has_nuclei_nucl_charge(has)
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if (has) then
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call ezfio_get_nuclei_nucl_charge(nucl_charge)
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else
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print *, irp_here
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stop 1
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endif
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ASSERT (minval(nucl_charge) >= 0.d0)
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END_PROVIDER
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BEGIN_PROVIDER [ character*(32), nucl_label, (nucl_num) ]
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implicit none
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BEGIN_DOC
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! Nuclear labels
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END_DOC
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PROVIDE ezfio_filename
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nucl_label = ""
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logical :: has
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call ezfio_has_nuclei_nucl_label(has)
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if (has) then
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call ezfio_get_nuclei_nucl_label(nucl_label)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num_aligned,3) ]
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BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num_aligned,3) ]
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implicit none
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implicit none
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