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qmcchem
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Implemented ZV DMC

This commit is contained in:
Anthony Scemama 2016-05-02 10:52:29 +02:00
parent 05f5d463a6
commit 8cc2c6a24b
2 changed files with 13 additions and 0 deletions
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8
src/PROPERTIES/properties_energy.irp.f
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@ -248,5 +248,13 @@ BEGIN_PROVIDER [ double precision, E_loc ]
END_PROVIDER
BEGIN_PROVIDER [ double precision, E_loc_zv ]
implicit none
BEGIN_DOC
! Zero-variance parameter on E_loc
END_DOC
E_loc_zv = E_ref - E_loc
END_PROVIDER

5
src/SAMPLING/dmc_step.irp.f
View File

@ -150,6 +150,11 @@ END_SHELL
psi_value_save(i_walk) = psi_value
E_loc_save(i_walk) = E_loc
if (calc_E_loc_zv) then
E_loc_zv = (E_ref - E_loc)/dmc_weight(i_walk)
TOUCH E_loc_zv
endif
BEGIN_SHELL [ /usr/bin/python ]
from properties import *
t = """