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Bug fix for DFT+U functionality #464

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Merged
davidbowler merged 2 commits into from
Aug 3, 2026
Merged

Bug fix for DFT+U functionality #464

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0f7d1fb
Allocate and deallocate occ_mat on atom movement
davidbowler Jul 30, 2026
f1efb9d
Small tweak: zero arrays after allocation
davidbowler Jul 31, 2026
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13 changes: 10 additions & 3 deletions src/initialisation_module.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -335,7 +335,8 @@ subroutine set_up(find_chdens,level)
nspin, min_layer, &
glob2node, flag_XLBOMD, &
flag_neutral_atom, flag_diagonalisation, &
flag_write_occ_mat, occ_mat, occ_mat_glob
flag_write_occ_mat, occ_mat, occ_mat_glob, &
flag_DFTplusU
use memory_module, only: reg_alloc_mem, reg_dealloc_mem, &
type_dbl, type_int
use group_module, only: parts
Expand Down Expand Up @@ -490,8 +491,14 @@ subroutine set_up(find_chdens,level)
if (inode == ionode .and. iprint_init > 2) &
write (io_lun,fmt='(4x,a)') trim(prefix)//'Made covering set for matrix multiplications'

allocate(occ_mat(7,7,bundle%n_prim,nspin))
if(flag_write_occ_mat) allocate(occ_mat_glob(7,7,ni_in_cell,nspin))
if(flag_DFTplusU) then
allocate(occ_mat(7,7,bundle%n_prim,nspin))
occ_mat = zero
if(flag_write_occ_mat) then
allocate(occ_mat_glob(7,7,ni_in_cell,nspin))
occ_mat_glob = zero
end if
end if
! Create all of the indexing required to perform matrix multiplications
! at a later point. This routine also identifies all the density
! matrix range interactions and hamiltonian range interactions
Expand Down
11 changes: 10 additions & 1 deletion src/move_atoms.module.f90
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Expand Up @@ -3661,7 +3661,10 @@ subroutine update_H(fixed_potential)
flag_SFcoeffReuse, flag_diagonalisation, &
ne_spin_in_cell, &
ne_in_cell, spin_factor, &
ni_in_cell, area_moveatoms
ni_in_cell, area_moveatoms, &
flag_write_occ_mat, occ_mat, &
flag_DFTplusU
use primary_module, only: bundle
use density_module, only: set_atomic_density, &
density, set_density_pcc, &
get_electronic_density
Expand All @@ -3685,6 +3688,12 @@ subroutine update_H(fixed_potential)
integer :: spin_SF, spin, stat

call start_timer(tmr_l_tmp1,WITH_LEVEL)
! Update DFT+U occupation matrix
if(flag_DFTplusU) then
deallocate(occ_mat)
allocate(occ_mat(7,7,bundle%n_prim,nspin))
occ_mat = zero
end if
! (0) Pseudopotentials: choose correct form
select case (pseudo_type)
case (OLDPS)
Expand Down
2 changes: 1 addition & 1 deletion src/pao2blip.f90
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Expand Up @@ -806,7 +806,7 @@ subroutine blips_in_star(inode,ionode,sym_type,&
scal_prod_sym(n) = scal_prod(m)/coeff(n)
end do
if((inode == ionode).and.(iprint_basis >= 4)) then
write(unit=io_lun,fmt='(/6x" symmetric scalar product:"/)')
write(unit=io_lun,fmt='(/6x," symmetric scalar product:"/)')
do n = 1, n_star_in_sphere
write(unit=io_lun,fmt='(6x,3x,i5,3x,e15.6)') n, scal_prod_sym(n)
end do
Expand Down
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