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Mistake. sorry. #468

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Mistake. sorry. #468

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22 changes: 20 additions & 2 deletions src/ion_electrostatic_module.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -343,7 +343,7 @@ subroutine set_ewald(inode,ionode)
use numbers
use primary_module, ONLY : bundle
use species_module, ONLY : charge, species
use memory_module, ONLY: reg_alloc_mem, reg_dealloc_mem, type_dbl
use memory_module, ONLY: reg_alloc_mem, reg_dealloc_mem, type_dbl, type_int


implicit none
Expand All @@ -367,6 +367,24 @@ subroutine set_ewald(inode,ionode)
real(double), dimension(3,3) :: real_cell_vec, recip_cell_vec, &
part_cell_vec, part_cell_dual

! Release cell-dependent caches before rebuilding the Ewald setup.
if(allocated(ewald_g_vector_x)) then
call reg_dealloc_mem(area_general,4*size(ewald_g_vector_x),type_dbl)
deallocate(ewald_g_vector_x,ewald_g_vector_y,ewald_g_vector_z,&
ewald_g_factor,STAT=stat)
if(stat/=0) call cq_abort("set_ewald: error releasing reciprocal cache",stat)
end if
if(allocated(partition_neighbour_list)) then
call reg_dealloc_mem(area_general,size(partition_neighbour_list),type_int)
deallocate(partition_neighbour_list,STAT=stat)
if(stat/=0) call cq_abort("set_ewald: error releasing neighbour cache",stat)
end if
if(allocated(ion_interaction_force)) then
call reg_dealloc_mem(area_general,size(ion_interaction_force),type_dbl)
deallocate(ion_interaction_force,STAT=stat)
if(stat/=0) call cq_abort("set_ewald: error releasing force cache",stat)
end if

if(inode == ionode.AND.iprint_gen>1) &
write(io_lun,fmt='(/8x," edge lengths of orthorhombic supercell:", &
&3f12.6," a.u.")') r_super_x, r_super_y, r_super_z
Expand Down Expand Up @@ -774,7 +792,7 @@ subroutine set_ewald(inode,ionode)
call cq_abort("set_ewald: error allocating partition_neighbour_list ", &
bundle%groups_on_node,n_partition_neighbours)
call reg_alloc_mem(area_general,bundle%groups_on_node*&
n_partition_neighbours,type_dbl)
n_partition_neighbours,type_int)

do ip = 1, bundle%groups_on_node

Expand Down
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