From 6937dd5d575135e3a030ae49704893da653e3afb Mon Sep 17 00:00:00 2001
From: timrov <timrov@c92efa57-630b-4861-b058-cf58834340f0>
Date: Sun, 7 Feb 2016 15:10:04 +0000
Subject: [PATCH] Moved the debugging subroutines to a more logical place.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12104 c92efa57-630b-4861-b058-cf58834340f0
---
 TDDFPT/src/lr_dav_main.f90  |   3 -
 TDDFPT/src/lr_dot.f90       | 167 +++++++++++++++++++++++++++++++++++-
 TDDFPT/src/lr_lanczos.f90   |   1 -
 TDDFPT/src/lr_main.f90      |   4 -
 TDDFPT/src/lr_read_wf.f90   |   4 +-
 TDDFPT/src/lr_variables.f90 | 167 +-----------------------------------
 6 files changed, 168 insertions(+), 178 deletions(-)

diff --git a/TDDFPT/src/lr_dav_main.f90 b/TDDFPT/src/lr_dav_main.f90
index d53a427a6..761185a10 100755
--- a/TDDFPT/src/lr_dav_main.f90
+++ b/TDDFPT/src/lr_dav_main.f90
@@ -40,9 +40,6 @@ PROGRAM lr_dav_main
   USE plugin_flags,          ONLY : use_environ
   USE environ_info,          ONLY : environ_summary
 #endif
-
-  !Debugging
-  USE lr_variables, ONLY: check_all_bands_gamma, check_density_gamma,check_vector_gamma
   !
   IMPLICIT NONE
   INTEGER            :: ibnd_occ,ibnd_virt,ibnd,ip
diff --git a/TDDFPT/src/lr_dot.f90 b/TDDFPT/src/lr_dot.f90
index a67aac141..4e211fba3 100755
--- a/TDDFPT/src/lr_dot.f90
+++ b/TDDFPT/src/lr_dot.f90
@@ -1,5 +1,5 @@
 !
-! Copyright (C) 2001-2015 Quantum ESPRESSO group
+! Copyright (C) 2001-2016 Quantum ESPRESSO group
 ! This file is distributed under the terms of the
 ! GNU General Public License. See the file `License'
 ! in the root directory of the present distribution,
@@ -181,3 +181,168 @@ CONTAINS
   !
 END FUNCTION lr_dot
 !-----------------------------------------------------------------------
+
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+!! Debugging subroutines
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+SUBROUTINE check_vector_gamma (x)
+   !----------------------------------------------------------------------------
+   ! Checks the inner product for a given vector, and its imaginary and real component
+   ! input: evc
+   ! output : screen output
+   !
+   USE kinds,                ONLY : dp
+   USE mp_global,            ONLY : inter_pool_comm, intra_bgrp_comm
+   USE mp,                   ONLY : mp_sum
+   USE klist ,               ONLY : npw_k=>ngk
+   USE gvect,                ONLY : gstart
+   USE io_global,            ONLY : stdout
+   !
+   IMPLICIT NONE
+   !input/output
+   COMPLEX(kind=dp),INTENT(in)  :: x(:)
+   !
+   ! local variables
+   !
+   REAL(kind=dp) :: temp_gamma
+   REAL(kind=dp), EXTERNAL :: DDOT
+   !
+   temp_gamma = 2.D0*DDOT(2*npw_k(1),x(:),1,x(:),1)
+   !    
+   IF (gstart==2) temp_gamma = temp_gamma - dble(x(1))*dble(x(1))
+   ! 
+#ifdef __MPI
+   CALL mp_sum(temp_gamma, intra_bgrp_comm)
+#endif
+   !    
+   WRITE(stdout,'("<x> = ",E15.8)') temp_gamma
+   !
+   RETURN
+   !  
+END SUBROUTINE check_vector_gamma
+
+SUBROUTINE check_vector_f (x)
+   !-----------------------------------------------------------------------
+   !
+   ! Checks the inner product for a given vector, and its imaginary and real component
+   ! input: evc
+   ! output: screen output
+   ! 
+   USE kinds,                ONLY : dp
+   USE mp_global,            ONLY : inter_pool_comm, intra_bgrp_comm
+   USE mp,                   ONLY : mp_sum
+   USE klist ,               ONLY : npw_k=>ngk
+   USE gvect,                ONLY : gstart
+   USE io_global,            ONLY : stdout
+   !
+   IMPLICIT NONE
+   !input/output
+   COMPLEX(kind=dp),INTENT(in)  :: x(:)
+   !
+   ! local variables
+   !
+   COMPLEX(kind=dp) :: temp_f
+   COMPLEX(kind=dp), EXTERNAL :: ZDOTC
+   !
+   temp_f = ZDOTC(npw_k(1),x(:),1,x(:),1)
+   !
+#ifdef __MPI
+   CALL mp_sum(temp_f, intra_bgrp_comm)
+#endif
+   !
+   WRITE(stdout,'("<x> = ",2E15.8,1X)') temp_f
+   !
+   RETURN
+   ! 
+END SUBROUTINE check_vector_f
+
+SUBROUTINE check_all_bands_gamma (x,sx,nbnd1,nbnd2)
+  !----------------------------------------------------------------------
+  !
+  ! Checks all bands of given KS states for orthoganilty
+  ! input: evc and sevc
+  ! output : screen output
+  !
+  USE kinds,                ONLY : dp 
+  USE mp_global,            ONLY : inter_pool_comm, intra_bgrp_comm
+  USE mp,                   ONLY : mp_sum
+  USE klist ,               ONLY : npw_k=>ngk
+  USE io_global,            ONLY : stdout
+  USE gvect,                ONLY : gstart
+  !
+  IMPLICIT NONE
+  !input/output
+  INTEGER, INTENT(in) :: nbnd1,nbnd2 !Total number of bands for x and sx
+  COMPLEX(kind=dp),INTENT(in) :: x(:,:), sx(:,:)
+  !
+  ! local variables
+  !
+  INTEGER :: ibnd, jbnd
+  REAL(kind=dp) :: temp_gamma
+  REAL(kind=dp), EXTERNAL :: DDOT
+  !
+  DO ibnd=1,nbnd1
+     DO jbnd=ibnd,nbnd2
+        !
+        temp_gamma = 2.D0*DDOT(2*npw_k(1),x(:,ibnd),1,sx(:,jbnd),1)
+        !
+        IF (gstart==2) temp_gamma = temp_gamma - dble(x(1,ibnd))*dble(sx(1,jbnd))
+        !
+#ifdef __MPI
+        CALL mp_sum(temp_gamma, intra_bgrp_comm)
+#endif
+        !
+        WRITE(stdout,'("<x,",I02,"|S|x,",I02,"> =",E15.8)') ibnd,jbnd,temp_gamma
+     ENDDO
+  ENDDO
+  !
+  RETURN
+  !
+END SUBROUTINE check_all_bands_gamma
+
+SUBROUTINE check_density_gamma (rx,nbnd)
+  !---------------------------------------------------------------------------------
+  !
+  ! Checks the contirbution of a given function transformed into real space
+  ! input: revc
+  ! output : screen output
+  !
+  USE kinds,                ONLY : dp
+  USE mp_global,            ONLY : inter_pool_comm, intra_bgrp_comm
+  USE mp,                   ONLY : mp_sum
+  USE wvfct,                ONLY : wg
+  USE fft_base,             ONLY : dfftp
+  USE io_global,            ONLY : stdout
+  USE cell_base,            ONLY : omega
+  !
+  IMPLICIT NONE
+  !input/output
+  INTEGER, INTENT(in)          :: nbnd !Total number of bands for x and sx
+  COMPLEX(kind=dp),INTENT(in)  :: rx(:,:)
+  ! 
+  ! local variables
+  !
+  INTEGER :: ibnd
+  REAL(kind=dp) :: temp_gamma,w1,w2
+  !
+  DO ibnd=1,nbnd,2
+     w1 = wg(ibnd,1)/omega
+     !
+     IF (ibnd<nbnd) THEN
+        w2 = wg(ibnd+1,1)/omega
+     ELSE
+        w2 = w1
+     ENDIF
+     temp_gamma = sum(w1*dble(rx(1:dfftp%nnr,ibnd))*dble(rx(1:dfftp%nnr,ibnd))&
+                + w2*aimag(rx(1:dfftp%nnr,ibnd))*aimag(rx(1:dfftp%nnr,ibnd)))
+#ifdef __MPI
+     CALL mp_sum(temp_gamma, intra_bgrp_comm)
+#endif
+     WRITE(stdout,'("Contribution of bands ",I02," and ",I02," to total density",E15.8)') ibnd,ibnd+1,temp_gamma
+     !    
+  ENDDO
+  !
+  RETURN
+  !
+END SUBROUTINE check_density_gamma
diff --git a/TDDFPT/src/lr_lanczos.f90 b/TDDFPT/src/lr_lanczos.f90
index bae5b3195..21e7314a1 100755
--- a/TDDFPT/src/lr_lanczos.f90
+++ b/TDDFPT/src/lr_lanczos.f90
@@ -59,7 +59,6 @@ SUBROUTINE one_lanczos_step()
     USE lr_us,                    ONLY : lr_apply_s
     USE noncollin_module,         ONLY : npol
     ! Debugging
-    USE lr_variables,             ONLY : check_all_bands_gamma, check_density_gamma, check_vector_gamma
     USE iso_c_binding,            ONLY : c_int
 
     USE qpoint,                   ONLY : nksq
diff --git a/TDDFPT/src/lr_main.f90 b/TDDFPT/src/lr_main.f90
index d3d52cc0d..4848bc538 100755
--- a/TDDFPT/src/lr_main.f90
+++ b/TDDFPT/src/lr_main.f90
@@ -52,10 +52,6 @@ PROGRAM lr_main
   USE plugin_flags,          ONLY : use_environ
   USE environ_info,          ONLY : environ_summary
 #endif
-
-  !Debugging
-  USE lr_variables,          ONLY : check_all_bands_gamma, check_density_gamma, &
-                                  & check_vector_gamma
   !
   IMPLICIT NONE
   !
diff --git a/TDDFPT/src/lr_read_wf.f90 b/TDDFPT/src/lr_read_wf.f90
index a4fd4e656..e1e45a112 100755
--- a/TDDFPT/src/lr_read_wf.f90
+++ b/TDDFPT/src/lr_read_wf.f90
@@ -104,9 +104,7 @@ SUBROUTINE normal_read()
   !
   ! The usual way of reading wavefunctions
   !
-  USE lr_variables,             ONLY : check_all_bands_gamma, &
-                                     & check_density_gamma,   &
-                                     & check_vector_gamma, tg_revc0
+  USE lr_variables,             ONLY : tg_revc0
   USE wavefunctions_module,     ONLY : psic
   USE realus,                   ONLY : tg_psic
   USE mp_global,                ONLY : me_bgrp
diff --git a/TDDFPT/src/lr_variables.f90 b/TDDFPT/src/lr_variables.f90
index bd90fafc6..9d08813ad 100755
--- a/TDDFPT/src/lr_variables.f90
+++ b/TDDFPT/src/lr_variables.f90
@@ -1,5 +1,5 @@
 !
-! Copyright (C) 2001-2015 Quantum ESPRESSO group
+! Copyright (C) 2001-2016 Quantum ESPRESSO group
 ! This file is distributed under the terms of the
 ! GNU General Public License. See the file `License'
 ! in the root directory of the present distribution,
@@ -165,169 +165,4 @@ MODULE lr_variables
   INTEGER :: plot_type          ! dumps rho as: 1=xyzd 2=xsf 3=cube
   INTEGER :: sum_rule           ! currently supported sum rules : -2 for alpha(w->0)
   !
-  ! I. Timrov's comment: It is not a proper place for debugging subroutines
-  !
-  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-  !! Debugging subroutines
-  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-  
-CONTAINS
-
-SUBROUTINE check_vector_gamma (x)
-   !----------------------------------------------------------------------------
-   ! Checks the inner product for a given vector, and its imaginary and real component
-   ! input: evc
-   ! output : screen output
-   !
-   USE mp_global,            ONLY : inter_pool_comm, intra_bgrp_comm
-   USE mp,                   ONLY : mp_sum
-   USE klist ,               ONLY : npw_k=>ngk
-   USE gvect,                ONLY : gstart
-   USE io_global,            ONLY : stdout
-   !
-   IMPLICIT NONE
-   !input/output
-   COMPLEX(kind=dp),INTENT(in)  :: x(:)
-   !
-   ! local variables
-   !
-   REAL(kind=dp) :: temp_gamma
-   REAL(kind=dp), EXTERNAL :: DDOT
-   !
-   temp_gamma = 2.D0*DDOT(2*npw_k(1),x(:),1,x(:),1)
-   !    
-   IF (gstart==2) temp_gamma = temp_gamma - dble(x(1))*dble(x(1))
-   ! 
-#ifdef __MPI
-   CALL mp_sum(temp_gamma, intra_bgrp_comm)
-#endif
-   !    
-   WRITE(stdout,'("<x> = ",E15.8)') temp_gamma
-   !
-   RETURN
-   !  
-END SUBROUTINE check_vector_gamma
-
-SUBROUTINE check_vector_f (x)
-   !-----------------------------------------------------------------------
-   !
-   ! Checks the inner product for a given vector, and its imaginary and real component
-   ! input: evc
-   ! output: screen output
-   ! 
-   USE mp_global,            ONLY : inter_pool_comm, intra_bgrp_comm
-   USE mp,                   ONLY : mp_sum
-   USE klist ,               ONLY : npw_k=>ngk
-   USE gvect,                ONLY : gstart
-   USE io_global,            ONLY : stdout
-   !
-   IMPLICIT NONE
-   !input/output
-   COMPLEX(kind=dp),INTENT(in)  :: x(:)
-   !
-   ! local variables
-   !
-   COMPLEX(kind=dp) :: temp_f
-   COMPLEX(kind=dp), EXTERNAL :: ZDOTC
-   !
-   temp_f = ZDOTC(npw_k(1),x(:),1,x(:),1)
-   !
-#ifdef __MPI
-   CALL mp_sum(temp_f, intra_bgrp_comm)
-#endif
-   !
-   WRITE(stdout,'("<x> = ",2E15.8,1X)') temp_f
-   !
-   RETURN
-   ! 
-END SUBROUTINE check_vector_f
-
-SUBROUTINE check_all_bands_gamma (x,sx,nbnd1,nbnd2)
-  !----------------------------------------------------------------------
-  !
-  ! Checks all bands of given KS states for orthoganilty
-  ! input: evc and sevc
-  ! output : screen output
-  ! 
-  USE mp_global,            ONLY : inter_pool_comm, intra_bgrp_comm
-  USE mp,                   ONLY : mp_sum
-  USE klist ,               ONLY : npw_k=>ngk
-  USE io_global,            ONLY : stdout
-  USE gvect,                ONLY : gstart
-  !
-  IMPLICIT NONE
-  !input/output
-  INTEGER, INTENT(in) :: nbnd1,nbnd2 !Total number of bands for x and sx
-  COMPLEX(kind=dp),INTENT(in) :: x(:,:), sx(:,:)
-  !
-  ! local variables
-  !
-  INTEGER :: ibnd, jbnd
-  REAL(kind=dp) :: temp_gamma
-  REAL(kind=dp), EXTERNAL :: DDOT
-  !
-  DO ibnd=1,nbnd1
-     DO jbnd=ibnd,nbnd2
-        !
-        temp_gamma = 2.D0*DDOT(2*npw_k(1),x(:,ibnd),1,sx(:,jbnd),1)
-        !
-        IF (gstart==2) temp_gamma = temp_gamma - dble(x(1,ibnd))*dble(sx(1,jbnd))
-        !
-#ifdef __MPI
-        CALL mp_sum(temp_gamma, intra_bgrp_comm)
-#endif
-        !
-        WRITE(stdout,'("<x,",I02,"|S|x,",I02,"> =",E15.8)') ibnd,jbnd,temp_gamma
-     ENDDO
-  ENDDO
-  !
-  RETURN
-  !
-END SUBROUTINE check_all_bands_gamma
-
-SUBROUTINE check_density_gamma (rx,nbnd)
-  !---------------------------------------------------------------------------------
-  !
-  ! Checks the contirbution of a given function transformed into real space
-  ! input: revc
-  ! output : screen output
-  !
-  USE mp_global,            ONLY : inter_pool_comm, intra_bgrp_comm
-  USE mp,                   ONLY : mp_sum
-  USE wvfct,                ONLY : wg
-  USE fft_base,             ONLY : dfftp
-  USE io_global,            ONLY : stdout
-  USE cell_base,            ONLY : omega
-  !
-  IMPLICIT NONE
-  !input/output
-  INTEGER, INTENT(in)          :: nbnd !Total number of bands for x and sx
-  COMPLEX(kind=dp),INTENT(in)  :: rx(:,:)
-  ! 
-  ! local variables
-  !
-  INTEGER :: ibnd
-  REAL(kind=dp) :: temp_gamma,w1,w2
-  !
-  DO ibnd=1,nbnd,2
-     w1 = wg(ibnd,1)/omega
-     !
-     IF (ibnd<nbnd) THEN
-        w2 = wg(ibnd+1,1)/omega
-     ELSE
-        w2 = w1
-     ENDIF
-     temp_gamma = sum(w1*dble(rx(1:dfftp%nnr,ibnd))*dble(rx(1:dfftp%nnr,ibnd))&
-                + w2*aimag(rx(1:dfftp%nnr,ibnd))*aimag(rx(1:dfftp%nnr,ibnd)))
-#ifdef __MPI
-     CALL mp_sum(temp_gamma, intra_bgrp_comm)
-#endif
-     WRITE(stdout,'("Contribution of bands ",I02," and ",I02," to total density",E15.8)') ibnd,ibnd+1,temp_gamma
-     !    
-  ENDDO
-  !
-  RETURN
-  !
-END SUBROUTINE check_density_gamma
-
 END MODULE lr_variables