mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-11-07 06:33:38 +01:00
78 lines
1.8 KiB
FortranFixed
78 lines
1.8 KiB
FortranFixed
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BEGIN_SHELL [ /usr/bin/env python ]
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import os
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from properties import properties
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root = os.environ['QMCCHEM_PATH']
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template = """
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BEGIN_PROVIDER [ logical, calc_%(p)s ]
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implicit none
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BEGIN_DOC
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! If true, calculate %(p)s
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END_DOC
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calc_%(p)s = .False.
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logical :: has_%(p)s
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if (.not.is_worker) then
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call ezfio_has_properties_%(p)s(has_%(p)s)
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if (has_%(p)s) then
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call ezfio_get_properties_%(p)s(calc_%(p)s)
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endif
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else
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call zmq_ezfio_has('properties_%(p)s',has_%(p)s)
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if (has_%(p)s) then
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call zmq_ezfio_get_logical('properties_%(p)s',calc_%(p)s,1)
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endif
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endif
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END_PROVIDER
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"""
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for p in properties:
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print template%{'p':p[1]}
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t="""
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BEGIN_PROVIDER [ $T, $X_min ]
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&BEGIN_PROVIDER [ $T, $X_max ]
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implicit none
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BEGIN_DOC
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! Minimum and maximum values of $X
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END_DOC
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$X_min = huge(1.)
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$X_max =-huge(1.)
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END_PROVIDER
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BEGIN_PROVIDER [ $T, $X_2 $D ]
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implicit none
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BEGIN_DOC
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! Square of $X
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END_DOC
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$X_2= $X*$X
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END_PROVIDER
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"""
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for p in properties:
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d = ""
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if p[2] != '':
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d = ", %s"%(p[2])
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print t.replace("$T",p[0]).replace("$X",p[1]).replace("$D",d)
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END_SHELL
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!==========================================================================!
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! DIMENSIONS
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!==========================================================================!
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BEGIN_SHELL [ /usr/bin/python ]
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from properties import *
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make_dims()
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END_SHELL
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!==========================================================================!
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! !
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!==========================================================================!
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!==========================================================================!
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! PROPERTIES !
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!==========================================================================!
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