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qmcchem
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This commit is contained in:
Anthony Scemama 2020-08-26 10:41:53 +02:00
parent 5657597900
commit 7e4c64a81b
2 changed files with 2 additions and 1 deletions
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2
src/JASTROW/jastrow_param.irp.f
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@ -84,7 +84,7 @@ BEGIN_PROVIDER [ real, jast_pen, (nucl_num) ]
! penetration parameters of the Jastrow
END_DOC
include '../types.F'
jast_pen(:) = 0.
jast_pen(:) = 0.5
call get_jastrow_jast_pen(jast_pen)
END_PROVIDER

1
src/PROPERTIES/properties_energy.irp.f
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@ -257,6 +257,7 @@ BEGIN_PROVIDER [ double precision, E_loc ]
! delta_e = E_loc-E_ref
! E_loc = E_ref + erf(delta_e*time_step_sq)/time_step_sq
E_loc = max(2.d0*E_ref, E_loc)
! continue
endif
E_loc_min = min(E_loc,E_loc_min)
E_loc_max = max(E_loc,E_loc_max)