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Implemented ZV DMC
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@ -248,5 +248,13 @@ BEGIN_PROVIDER [ double precision, E_loc ]
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, E_loc_zv ]
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implicit none
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BEGIN_DOC
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! Zero-variance parameter on E_loc
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END_DOC
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E_loc_zv = E_ref - E_loc
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END_PROVIDER
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@ -150,6 +150,11 @@ END_SHELL
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psi_value_save(i_walk) = psi_value
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psi_value_save(i_walk) = psi_value
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E_loc_save(i_walk) = E_loc
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E_loc_save(i_walk) = E_loc
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if (calc_E_loc_zv) then
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E_loc_zv = (E_ref - E_loc)/dmc_weight(i_walk)
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TOUCH E_loc_zv
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endif
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BEGIN_SHELL [ /usr/bin/python ]
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BEGIN_SHELL [ /usr/bin/python ]
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from properties import *
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from properties import *
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t = """
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t = """
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