Commit 338beab9 authored by Nicolas Tancogne-Dejean's avatar Nicolas Tancogne-Dejean Committed by Nicolas Tancogne-Dejean

If requested, the density is symmetrized also for the LCAO part.

parent e0511a41
Pipeline #146477491 failed with stage
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......@@ -56,6 +56,7 @@ module lcao_oct_m
use states_elec_dim_oct_m
use states_elec_io_oct_m
use submesh_oct_m
use symmetrizer_oct_m
use system_oct_m
use unit_oct_m
use unit_system_oct_m
......@@ -1071,6 +1072,7 @@ contains
FLOAT :: rr, rnd, phi, theta, mag(1:3), lmag, n1, n2
FLOAT, allocatable :: atom_rho(:,:)
logical :: parallelized_in_atoms
type(symmetrizer_t) :: symmetrizer
PUSH_SUB(lcao_guess_density)
......@@ -1323,6 +1325,18 @@ contains
write(message(1),'(a,f13.6)')'Info: Renormalized total charge = ', rr
call messages_info(1)
if(st%symmetrize_density) then
call symmetrizer_init(symmetrizer, gr%fine%mesh)
do is = 1, st%d%nspin
call dsymmetrizer_apply(symmetrizer, gr%fine%mesh%np, field = rho(:, is), &
symmfield = atom_rho(:, 1))
rho(1:gr%fine%mesh%np, is) = atom_rho(1:gr%fine%mesh%np, 1)
end do
call symmetrizer_end(symmetrizer)
end if
SAFE_DEALLOCATE_A(atom_rho)
POP_SUB(lcao_guess_density)
end subroutine lcao_guess_density
......
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