From 55dc398898aa80eadf709771c6112bee367e3610 Mon Sep 17 00:00:00 2001
From: Miki Bonacci <mikibonacci@hotmail.it>
Date: Fri, 16 Feb 2024 11:36:18 +0100
Subject: [PATCH] adding the deallocation of variables - eigval2, eigval_opt,
 utmp in hamiltonian_get_hr - umatnew, ZU, deltaU, carr in
 sitesym_dis_extract_symmetry

also, I moved the eigval2 allocation after the *if (ham_logical%have_ham_k) go to 100* line, because
if we go to 100, we do not need the eigval2 variale
---
 src/hamiltonian.F90 | 39 ++++++++++++++++++++++++++++++++-------
 src/sitesym.F90     | 26 +++++++++++++++++++++++++-
 2 files changed, 57 insertions(+), 8 deletions(-)

diff --git a/src/hamiltonian.F90 b/src/hamiltonian.F90
index d100a591..f0721f63 100644
--- a/src/hamiltonian.F90
+++ b/src/hamiltonian.F90
@@ -286,12 +286,6 @@ subroutine hamiltonian_get_hr(atom_data, dis_manifold, ham_logical, real_space_h
     complex(kind=dp), allocatable :: utmp(:, :)       !(num_bands, num_wann)
     complex(kind=dp) :: fac
 
-    allocate (eigval2(num_wann, num_kpts), stat=ierr)
-    if (ierr /= 0) then
-      call set_error_alloc(error, 'Error in allocating eigval2 in hamiltonian_get_hr', comm)
-      return
-    endif
-
     if (print_output%timing_level > 1) call io_stopwatch_start('hamiltonian: get_hr', timer)
 
     if (ham_logical%have_ham_r) then
@@ -306,6 +300,14 @@ subroutine hamiltonian_get_hr(atom_data, dis_manifold, ham_logical, real_space_h
 
     ham_k = cmplx_0
 
+    allocate (eigval2(num_wann, num_kpts), stat=ierr)
+    if (ierr /= 0) then
+      call set_error_alloc(error, 'Error in allocating eigval2 in hamiltonian_get_hr', comm)
+      return
+    endif
+
+    eigval2 = 0.0_dp
+
     if (have_disentangled) then
 
       ! start allocation of eigval_opt, utmp; used only if have_disentangled.
@@ -322,7 +324,6 @@ subroutine hamiltonian_get_hr(atom_data, dis_manifold, ham_logical, real_space_h
       endif
 
       eigval_opt = 0.0_dp
-      eigval2 = 0.0_dp
       ! end allocation of eigval_opt, utmp
 
       ! slim down eigval to contain states within the outer window
@@ -473,6 +474,30 @@ subroutine hamiltonian_get_hr(atom_data, dis_manifold, ham_logical, real_space_h
       endif
     end if
 
+    if (allocated(eigval2)) then
+      deallocate (eigval2, stat=ierr)
+      if (ierr /= 0) then
+        call set_error_dealloc(error, 'Error in deallocating eigval2 in hamiltonian_get_hr', comm)
+        return
+      endif
+    end if
+
+    if (allocated(eigval_opt)) then
+      deallocate (eigval_opt, stat=ierr)
+      if (ierr /= 0) then
+        call set_error_dealloc(error, 'Error in deallocating eigval_opt in hamiltonian_get_hr', comm)
+        return
+      endif
+    end if
+
+    if (allocated(utmp)) then
+      deallocate (utmp, stat=ierr)
+      if (ierr /= 0) then
+        call set_error_dealloc(error, 'Error in deallocating utmp in hamiltonian_get_hr', comm)
+        return
+      endif
+    end if
+
     if (print_output%timing_level > 1) call io_stopwatch_stop('hamiltonian: get_hr', timer)
 
     return
diff --git a/src/sitesym.F90 b/src/sitesym.F90
index 6fc58986..beac85c8 100644
--- a/src/sitesym.F90
+++ b/src/sitesym.F90
@@ -560,7 +560,7 @@ subroutine sitesym_dis_extract_symmetry(sitesym, lambda, umat, zmat, ik, n, num_
     !================================================!
 
     use w90_wannier90_types, only: sitesym_type
-    use w90_error, only: w90_error_type, set_error_fatal, set_error_alloc
+    use w90_error, only: w90_error_type, set_error_fatal, set_error_alloc, set_error_dealloc
 
     implicit none
 
@@ -667,6 +667,30 @@ subroutine sitesym_dis_extract_symmetry(sitesym, lambda, umat, zmat, ik, n, num_
       umat(:, :) = umatnew(:, :)
     enddo ! iter
 
+    deallocate (umatnew, stat=ierr)
+    if (ierr /= 0) then
+      call set_error_dealloc(error, 'Error in deallocating umatnew in sitesym_dis_extract_symmetry', comm)
+      return
+    endif
+
+    deallocate (ZU, stat=ierr)
+    if (ierr /= 0) then
+      call set_error_dealloc(error, 'Error in deallocating ZU in sitesym_dis_extract_symmetry', comm)
+      return
+    endif
+
+    deallocate (deltaU, stat=ierr)
+    if (ierr /= 0) then
+      call set_error_dealloc(error, 'Error in deallocating deltaU in sitesym_dis_extract_symmetry', comm)
+      return
+    endif
+
+    deallocate (carr, stat=ierr)
+    if (ierr /= 0) then
+      call set_error_dealloc(error, 'Error in deallocating carr in sitesym_dis_extract_symmetry', comm)
+      return
+    endif
+
     return
   end subroutine sitesym_dis_extract_symmetry