Closed NicoRenaud closed 11 months ago
common /Bloc/ b(MORB,MELEC),xmat(MELEC**2,2)
common /Bloc/ b(MORB,MELEC),xmatu(MELEC**2),xmatd(MELEC**2)
All matrices are called xmat
in the module Bloc
on the main
branch
common /Bloc_da/ b_da(3,MELEC,MORB,MCENT)
common /Bloc_da/ db(3,MELEC,MORB,MCENT)
Fixed by Claudia
common /contrl/ nstep,nblk,nblkeq,nconf,nconf_new,isite,idump
common /contrl/ nstep,nblk,nblkeq,nconf,nconf_new,isite,idump,irstar
common /contrl/ nstep,nblk,nblkeq,nconf_old,nconf_new,isite,idump,irstar
nconf_old
has been removed from module control
The variables have been renamed vmc_nconf
and vmc_nconf_new
. Warning there is a nconf
variable in module sr
common /cuspmat4/ d(NEQSX,MTERMS),icusp(NEQSX),nterms
common /cuspmat4/ d(NEQSX,MTERMS),iwc4(NEQSX),nterms
icusp
has been remplaced by iwc4
common /est2cm/ ecm21(MSTATES),ecm2(MSTATES,MFORCE),avcm2(MSTATES*3),r2cm2
common /est2cm/ ecm21(MSTATES),ecm2(MSTATES,MFORCE),pecm2(MSTATES),tpbcm2(MSTATES),tjfcm2(MSTATES),r2cm2
avcm2
has been replaced by the different arrays (pecm2
, tpbcm2
, tjfcm2
)
I removed allocation of avcm2 in m_estimators
common /estcum/ ecum1(MSTATES),ecum(MSTATES,MFORCE),avcum(MSTATES*3),r2cum,iblk
common /estcum/ ecum1(MSTATES),ecum(MSTATES,MFORCE),pecum(MSTATES),tpbcum(MSTATES),tjfcum(MSTATES),r2cum,iblk
avcum
has been replaced by the individual arrays
I removed allocation/deallocation of avcum
in m_estimators
common /gradjerrb/ ngrad_jas_blocks,ngrad_jas_bcum,nb_current
common /gradjerrb/ ngrad_jas_blocks,ngrad_jas_bcum,nbj_current
common /gradjerrb/ ngrad_jas_blocks,ngrad_jas_bcum,njb_current
We only use nbj_current
I removed the definition of njb_current
in module gradjerrb
common /icount_ci/ icount
common /icount_ci/ icount_ci
We only use icount_ci
common /icount_prop/ icount
common /icount_prop/ icount_prop
we only use icount_prop
common /linear_norm/ ci_oav(MXCITERM)
common /linear_norm/ oav(MXCITERM)
That's a weird one: oav
was a local variable and is now a member of the linear_norm
module. I think it's ok but needs to be double checked. @filippi-claudia
common /mmpol_hpsi/ peQMdp,peQMq,eek_pol(3,MCHMM)
common /mmpol_hpsi/QMdp,QMq,eek_pol(3,MCHMM)
Only 'peQMdp' and 'peQMq' have been kept
common /multislater/ detiab(MDET,2)
common /multislater/detiab(MDET,2)
common /multislater/ detu(MDET),detd(MDET)
I think we don't ever use detu and detd but they are still allocated I removed their allocation
common /optwf_contrl/ ioptjas,ioptorb,ioptci,nparm
common /optwf_contrl/ ioptjas,ioptorb,ioptci,nparmsav
common /optwf_contrl/ ioptjas,ioptorb,ioptci,nparm_sav
common /optwf_contrl/ ioptjas,ioptorb,ioptci,nparm_save
Only nparm
remains
common /optwf_corsam/ add_diag(MFORCE),energy(MFORCE),energy_err(MFORCE),force(MFORCE),force_err(MFORCE)
common /optwf_corsam/ add_diag(MFORCE),energy(MFORCE),energy_err(MFORCE),force(MFORCE),force_err(MFORCE),sigma
common /optwf_corsam/ add_diag_tmp(MFORCE),energy(MFORCE),energy_err(MFORCE),force(MFORCE),force_err(MFORCE)
add_diag_tmp
is never used I removed the allocation/deallocation of it
common /orbval/ orb(MELEC,MORB),dorb(3,MELEC,MORB),ddorb(MELEC,MORB),ndetorb,nadorb
common /orbval/ orbo(MELEC,MORB),dorbo(3,MELEC,MORB),ddorbo(MELEC,MORB),ndetorb,nadorb
orbo, dorbom, ddorbo
have been removed
common /pcm_hpsi/ pcms,pcmv,qopcm,enfpcm(MCHS)
common /pcm_hpsi/ pepcms,pepcmv,qopcm,enfpcm(MCHS)
We still have both. pcms
seems to be used in DMC while pepcms
is used in VMC. Are we still supporting PCM ? @filippi-claudia
common /pseudo_tm/ rmax(MCTYPE),arg(MCTYPE),r0(MCTYPE)
common /pseudo_tm/ rmax_ps(MCTYPE),arg_ps(MCTYPE),r0_ps(MCTYPE)
rmax_ps and r0_ps are never used. I removed their allocation/deallocation
common /rnyucm/ m1,m2,m3,m4,l1,l2,l3,l4
common /rnyucm/ m(4),l(4)
We only use m
and l
now. And we might use another RNG anyway
common /slater/ slmi(MMAT_DIM,2)
common /slater/ slmui(MMAT_DIM),slmdi(MMAT_DIM)
smlui
and slmdi
are not used anymore. I removed their allocation from m_common
common /sr_mat_n/ sr_o(MPARM,MCONF),sr_ho(MPARM,MCONF),obs(MOBS,MSTATES),s_diag(MPARM,MSTATES)
common /sr_mat_n/ sr_o(MPARM,MCONF),sr_ho(MPARM,MCONF),obs_tot(MOBS,MSTATES),s_diag(MPARM,MSTATES)
Both obs
and obs_tot
are used. obs
is only used on optwf_sr.f90
. Should we replace that by obs_tot
? @filippi-claudia
I think I fixed that as well. obs
is no longer par of module sr_mat_n
and is simply a local variable in function sr_hs
in optwf_sr.f90
common /linear_norm/ ci_oav(MXCITERM) common /linear_norm/ oav(MXCITERM)
That's a weird one:
oav
was a local variable and is now a member of thelinear_norm
module. I think it's ok but needs to be double checked. @filippi-claudia
As far as I can see they both point to the same memory, so oav should be called ci_oav in setup_optimization (optwf_lin_matrix.f). This should be changed.
common /pcm_hpsi/ pcms,pcmv,qopcm,enfpcm(MCHS) common /pcm_hpsi/ pepcms,pepcmv,qopcm,enfpcm(MCHS)
We still have both.
pcms
seems to be used in DMC whilepepcms
is used in VMC. Are we still supporting PCM ? @filippi-claudia
We should use 'pcms'. It seems to me that if we change it in hpsi.f, we are ok. The other places is a local variable passed through the call of a subroutine. Do you agree?
I agree with all other changes.
common /linear_norm/ ci_oav(MXCITERM) common /linear_norm/ oav(MXCITERM)
That's a weird one:
oav
was a local variable and is now a member of thelinear_norm
module. I think it's ok but needs to be double checked. @filippi-claudiaAs far as I can see they both point to the same memory, so oav should be called ci_oav in setup_optimization (optwf_lin_matrix.f). This should be changed.
common /pcm_hpsi/ pcms,pcmv,qopcm,enfpcm(MCHS) common /pcm_hpsi/ pepcms,pepcmv,qopcm,enfpcm(MCHS)
We still have both.
pcms
seems to be used in DMC whilepepcms
is used in VMC. Are we still supporting PCM ? @filippi-claudiaWe should use 'pcms'. It seems to me that if we change it in hpsi.f, we are ok. The other places is a local variable passed through the call of a subroutine. Do you agree?
I agree with all other changes.
I agree, I've changed all of that now.
The output of
grep -h common *.f | sort --unique
on thereference
branch gives :