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qmcchem
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Bugs in SRMC corrected

This commit is contained in:
Anthony Scemama 2016-06-24 09:28:06 +02:00
parent 59d0186209
commit fa84ab6fa2
2 changed files with 2 additions and 14 deletions
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12
src/PROPERTIES/properties_general.irp.f
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@ -47,18 +47,6 @@ BEGIN_PROVIDER [ double precision, wf_extension ]
SOFT_TOUCH wf_extension_min wf_extension_max
END_PROVIDER
BEGIN_PROVIDER [ double precision, srmc_pop_weight ]
implicit none
BEGIN_DOC
! Weight of the SRMC population
END_DOC
srmc_pop_weight = pop_weight_mult
srmc_pop_weight_min = min(srmc_pop_weight,srmc_pop_weight_min)
srmc_pop_weight_max = max(srmc_pop_weight,srmc_pop_weight_max)
SOFT_TOUCH srmc_pop_weight_min srmc_pop_weight_max
END_PROVIDER
BEGIN_PROVIDER [ double precision, drift_mod, (size_drift_mod) ]
implicit none

4
src/SAMPLING/srmc_step.irp.f
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@ -188,7 +188,7 @@ END_SHELL
elec_coord(elec_num+1,1) += p*time_step
elec_coord(elec_num+1,2) = E_loc
elec_coord(elec_num+1,3) = srmc_weight(i_walk) * pop_weight_mult
elec_coord(elec_num+1,3) = srmc_weight(i_walk) * srmc_pop_weight_mult
do l=1,3
do i=1,elec_num+1
@ -359,7 +359,7 @@ BEGIN_PROVIDER [ double precision, srmc_pop_weight_mult ]
BEGIN_DOC
! Population weight of SRMC
END_DOC
pop_weight_mult = pop_weight(srmc_projection)
srmc_pop_weight_mult = srmc_pop_weight(srmc_projection)
END_PROVIDER
BEGIN_PROVIDER [ integer, srmc_projection ]