[Q-e-developers] updating Module/tsvdw.f90

[Biswajit Santra]

Hello,

We want add some additional printing of the effective Hirshfeld volume of
atoms in the Module/tsvdw.f90 during CP dynamics. The printing needs to be
done at every iprint step in a file named prefix.hrs. We have this already
coded locally in 5.0.2 version where we have the tsvdw.90 in the CPV/src
only. We want to merge that part of the code in the trunk version. Problem
is that we have used the nfi variable from CPV/src/mainvar.f90 to control
the printing. Is it alright to use nfi variable from CPV and update the
make.depend accordingly. Or can it be done in a different may be simpler
way. We would like to add the following + lines.


--- a/Modules/tsvdw.f90
+++ b/Modules/tsvdw.f90
@@ -19,6 +19,7 @@ USE cell_base,          ONLY: ainv               !h^-1
matrix for converting bet
 USE cell_base,          ONLY: omega              !cell volume (in au^3)
 USE constants,          ONLY: pi                 !pi in double-precision
 USE control_flags,      ONLY: lwfpbe0            !if .TRUE. then PBE0
calculation using Wannier orbitals is turned on ... BS
+USE control_flags,      ONLY: iprint             !print control in .hrs
file
+USE cp_main_variables,  ONLY: nfi                !md step index
+USE io_global,          ONLY: ionode             !logical for I/O node
 USE fft_base,           ONLY: dffts              !FFT derived data type
 USE fft_base,           ONLY: dfftp              !FFT derived data type
 USE funct,              ONLY: get_iexch          !retrieves type of
exchange utilized in functional
@@ -1313,7 +1314,7 @@ PRIVATE :: GetVdWParam
   !
   ! Local variables
   !
-  INTEGER :: ia,iq,off1
+  INTEGER :: ia,iq,off1,iunit
   REAL(DP) :: normr
   !
   CALL start_clock('tsvdw_veff')
@@ -1369,6 +1370,43 @@ PRIVATE :: GetVdWParam
   !
   CALL mp_sum(veff,intra_image_comm)
   !
+  !BS: print effective Hirshfeld volume of each atom at every iprint steps
in .hirsh file ..
+  !
+  IF ((MOD(nfi,iprint).EQ.0)) THEN
+    !
+    IF (ionode) THEN
+      !
+      iunit=printout_base_unit("hrs")
+      CALL printout_base_open("hrs")
+      !
+      IF (.NOT.tcpbo) THEN
+        !
+        WRITE(iunit,'(I8,F16.8)')nfi,tps
+        !
+        DO ia=1,nat
+          WRITE(iunit,'(3X,F20.14)')veff(ia)
+        END DO
+        !
+      ELSE
+        !
+        IF (conv_elec) THEN
+          !
+          WRITE(iunit,'(I8,f16.8)')nfi,tps
+          !
+          DO ia=1,nat
+            WRITE(iunit,'(3X,F20.14)')veff(ia)
+          END DO
+          !
+        END IF
+        !
+      END IF
+      !
+      CALL printout_base_close("hrs")
+      !
+    END IF
+    !
+  END IF
+  !
   CALL stop_clock('tsvdw_veff')
   !
   RETURN

Thanks & best wishes,
Biswajit
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