From a24adaabbc7247805a5270add48eefd91386d64c Mon Sep 17 00:00:00 2001
From: Oscar Baseggio <obaseggi@r000u06l01.marconi.cineca.it>
Date: Mon, 26 Apr 2021 16:07:04 +0200
Subject: [PATCH] Reduce disk usage and clean buffer for Sternheimer algorithm

---
 TDDFPT/src/lr_init_nfo.f90    | 10 ++++------
 TDDFPT/src/lr_sternheimer.f90 |  2 +-
 TDDFPT/src/lr_variables.f90   |  1 -
 TDDFPT/src/stop_lr.f90        |  8 +++++++-
 4 files changed, 12 insertions(+), 9 deletions(-)

diff --git a/TDDFPT/src/lr_init_nfo.f90 b/TDDFPT/src/lr_init_nfo.f90
index 8f8bb9868..d3bb9bafd 100644
--- a/TDDFPT/src/lr_init_nfo.f90
+++ b/TDDFPT/src/lr_init_nfo.f90
@@ -21,7 +21,7 @@ SUBROUTINE lr_init_nfo()
   USE klist,                ONLY : nks,xk,ngk,igk_k
   USE wvfct,                ONLY : nbnd
   USE lr_variables,         ONLY : lr_verbosity, eels, size_evc, calculator, &
-                                 & lrdrho, nwordd0psi, iund0psi, iudwf, iu1dwf,&
+                                 & iund0psi, iudwf, iu1dwf,&
                                  & iundvpsi
   USE io_global,            ONLY : stdout
   USE constants,            ONLY : tpi, eps8
@@ -99,11 +99,9 @@ SUBROUTINE lr_init_nfo()
      size_evc = nbnd * npwx * npol * nksq
      nwordwfc = nbnd * npwx * npol
      IF (trim(calculator)=='sternheimer') THEN
-        lrdrho = 2 * dfftp%nr1x * dfftp%nr2x * dfftp%nr3x * nspin_mag
-        nwordd0psi = nbnd * npwx * npol * nksq
-        CALL open_buffer ( iundvpsi, 'dvpsi.', nwordd0psi, io_level, exst_mem, exst)
-        CALL open_buffer ( iudwf, 'dwf', nwordd0psi, io_level, exst_mem, exst)
-        CALL open_buffer ( iu1dwf, 'mwf', nwordd0psi, io_level, exst_mem, exst)
+        CALL open_buffer ( iundvpsi, 'dvpsi.', nwordwfc, io_level, exst_mem, exst)
+        CALL open_buffer ( iudwf, 'dwf', nwordwfc, io_level, exst_mem, exst)
+        CALL open_buffer ( iu1dwf, 'mwf', nwordwfc, io_level, exst_mem, exst)
         !
      ENDIF
      !
diff --git a/TDDFPT/src/lr_sternheimer.f90 b/TDDFPT/src/lr_sternheimer.f90
index 759a5680e..61df30e21 100644
--- a/TDDFPT/src/lr_sternheimer.f90
+++ b/TDDFPT/src/lr_sternheimer.f90
@@ -69,7 +69,7 @@ SUBROUTINE one_sternheimer_step(iu, flag)
     USE mp,                     ONLY : mp_sum
     USE fft_helper_subroutines, ONLY : fftx_ntgrp
     USE lr_variables,           ONLY : fru, fiu, iundvpsi, iudwf, &
-                                       lrdrho, iudrho, n_ipol, lr_verbosity, &
+                                       iudrho, n_ipol, lr_verbosity, &
                                        chirr, chirz, chizr, chizz, epsm1, &
                                        current_w, lr1dwf, iu1dwf, itermax!, &
                                        !intq, intq_nc
diff --git a/TDDFPT/src/lr_variables.f90 b/TDDFPT/src/lr_variables.f90
index bcd803c30..26f68b60b 100644
--- a/TDDFPT/src/lr_variables.f90
+++ b/TDDFPT/src/lr_variables.f90
@@ -60,7 +60,6 @@ MODULE lr_variables
   INTEGER :: iudwf = 24
   INTEGER :: iudrho = 23
   INTEGER :: iu1dwf = 25
-  INTEGER :: lrdrho
   REAL(kind=dp) :: increment
   INTEGER :: units
   REAL(kind=dp) :: end
diff --git a/TDDFPT/src/stop_lr.f90 b/TDDFPT/src/stop_lr.f90
index 863de4047..7fe4c619a 100644
--- a/TDDFPT/src/stop_lr.f90
+++ b/TDDFPT/src/stop_lr.f90
@@ -16,7 +16,8 @@ SUBROUTINE stop_lr( full_run  )
   USE lr_variables,         ONLY : n_ipol, LR_polarization, beta_store,          &
                                  & gamma_store, zeta_store, norm0, code1,code2,  &
                                  & lr_verbosity, itermax, bgz_suffix,            &
-                                   eels, q1, q2, q3
+                                 & eels, q1, q2, q3, calculator, iundvpsi, iudwf,&
+                                 & iu1dwf
   USE io_global,            ONLY : ionode, stdout
   USE io_files,             ONLY : tmp_dir, prefix, iunwfc
   USE environment,          ONLY : environment_end
@@ -144,6 +145,11 @@ SUBROUTINE stop_lr( full_run  )
   ! EELS: Close the file where it read the wavefunctions at k and k+q.
   !
   IF (eels) CALL close_buffer(iunwfc, 'keep')
+  IF ( trim(calculator)=='sternheimer' ) THEN
+     CALL close_buffer ( iundvpsi,'delete' )
+     CALL close_buffer ( iudwf,'delete' )
+     CALL close_buffer ( iu1dwf,'delete' )
+  ENDIF
   !
   STOP
   !