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Initialize some variables for xtb/iff test #1189

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merged 4 commits into from
Feb 11, 2025
Merged

Initialize some variables for xtb/iff test #1189

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7d063f3
Initialize er
foxtran Feb 10, 2025
831d2b6
Initialize sigma
foxtran Feb 10, 2025
b4d0f54
Initialize dummy energy
foxtran Feb 10, 2025
36741ae
Initialize arrays with zero
foxtran Feb 10, 2025
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2 changes: 2 additions & 0 deletions src/iff/iff_prepare.f90
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Expand Up @@ -124,6 +124,8 @@ subroutine precomp(env, iff_data, mol, etot, mol_num)

allocate (cn(mol%n), g(3, mol%n))

er = 0.0_wp

set%pr_lmo = .true.
set%silent = .true.

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5 changes: 3 additions & 2 deletions src/local.f90
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Expand Up @@ -153,8 +153,9 @@ subroutine local(nat,at,nbf,nao,ihomo,xyz,z,focc,s,p,cmo,eig,q,etot,gbsa,basis,r
qhl(1:nat,2)=0
endif

allocate(cca(nao*nao),xcen(n),lneigh(4,n),aneigh(2,n))
allocate(d(n,n),ecent(n,4),eiga(n),qcent(n,3),ecent2(n,4))
allocate(lneigh(4,n),aneigh(2,n), source=0)
allocate(cca(nao*nao),xcen(n), source=0.0_wp)
allocate(d(n,n),ecent(n,4),eiga(n),qcent(n,3),ecent2(n,4), source=0.0_wp)

! do only occ. ones
cca=0
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2 changes: 2 additions & 0 deletions src/scf_module.F90
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Expand Up @@ -256,6 +256,7 @@ subroutine scf(env, mol, wfn, basis, pcem, xtbData, solvation, &
eat = 0.0_wp
egap = 0.0_wp
molpol = 0.0_wp
sigma = 0.0_wp

pr = prlevel.gt.1
minpr= prlevel.gt.0
Expand Down Expand Up @@ -764,6 +765,7 @@ subroutine scf(env, mol, wfn, basis, pcem, xtbData, solvation, &
call getCoordinationNumber(mol, trans, 40.0_wp, cnType%cov, &
& cn, dcndr, dcndL)
call latp%getLatticePoints(trans, 60.0_wp)
dum = 0.0_wp
call d4_gradient(mol, xtbData%dispersion%dispm, trans, &
& xtbData%dispersion%dpar, scD4%g_a, scD4%g_c, &
& scD4%wf, 60.0_wp, 40.0_wp, cn, dcndr, dcndL, wfn%q, &
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