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Initial atomic spin only set for spin polarised calculations #384

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Dec 5, 2024
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Initial atomic spin only set for spin polarised calculations #384

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18 changes: 10 additions & 8 deletions src/initial_read_module.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -1362,7 +1362,7 @@ subroutine read_input(start, start_L, titles, vary_mu,&
!maxnsf = 0
!max_rc = zero
min_blip_sp = 1.0e8_double
flag_InitialAtomicSpin = .false.
flag_InitialAtomicSpin = .false.
do i=1,n_species
charge(i) = zero
charge_up(i) = zero
Expand All @@ -1383,13 +1383,15 @@ subroutine read_input(start, start_L, titles, vary_mu,&
! do while(fdf_bline(bp,line)) ! While there are lines in the block
if(fdf_block(species_label(i))) then
!charge(i) = fdf_double ('Atom.ValenceCharge',zero)
charge_up(i) = fdf_double ('Atom.SpinNeUp',zero)
charge_dn(i) = fdf_double ('Atom.SpinNeDn',zero)
sum_elecN_spin = charge_up(i)+charge_dn(i)
if (abs(sum_elecN_spin)>RD_ERR) then
flag_InitialAtomicSpin = .true.
! We will check that the sum of charge_up and charge_dn matches charge later
endif
if(flag_spin_polarisation) then
charge_up(i) = fdf_double ('Atom.SpinNeUp',zero)
charge_dn(i) = fdf_double ('Atom.SpinNeDn',zero)
sum_elecN_spin = charge_up(i)+charge_dn(i)
if (abs(sum_elecN_spin)>RD_ERR) then
flag_InitialAtomicSpin = .true.
! We will check that the sum of charge_up and charge_dn matches charge later
endif
end if
nsf_species(i) = fdf_integer('Atom.NumberOfSupports',0)
RadiusSupport(i) = fdf_double ('Atom.SupportFunctionRange',zero)
!RadiusAtomf(i) = RadiusSupport(i) ! = r_pao for (atomf=paof) or r_sf for (atomf==sf)
Expand Down