[Q-e-commits] r8278 - in trunk/espresso: PP PW

[giannozz at democritos.it]

Author: giannozz
Date: 2011-11-26 09:42:55 +0100 (Sat, 26 Nov 2011)
New Revision: 8278

Modified:
   trunk/espresso/PP/do_initial_state.f90
   trunk/espresso/PP/postproc.f90
   trunk/espresso/PP/wannier_umatrix_subroutines.f90
   trunk/espresso/PW/esm.f90
Log:
More harmonization of conversion constants


Modified: trunk/espresso/PP/do_initial_state.f90
===================================================================
--- trunk/espresso/PP/do_initial_state.f90	2011-11-26 08:31:52 UTC (rev 8277)
+++ trunk/espresso/PP/do_initial_state.f90	2011-11-26 08:42:55 UTC (rev 8278)
@@ -40,6 +40,7 @@
   USE parameters, ONLY : ntypx
   USE control_flags, ONLY: gamma_only
   USE DFUNCT,     ONLY : newd
+  USE constants,  ONLY : rytoev
   !
   IMPLICIT NONE
   !
@@ -55,8 +56,6 @@
                                 delta_zv(:)
   !
   ! nonlocal, local, core-correction, ewald, and scf correction terms
-  REAL(DP) :: ryd_to_ev
-  PARAMETER ( ryd_to_ev = 13.6058d0)
   !
   INTEGER :: ipol, na, nt, ik
   ! counter on polarization
@@ -189,34 +188,34 @@
   ! ... write on output the initial state core level shifts
   !
   DO na = 1, nat
-     WRITE( stdout, 9035) na, ityp(na),  shift(na), shift(na)*ryd_to_ev
+     WRITE( stdout, 9035) na, ityp(na),  shift(na), shift(na)*rytoev
   ENDDO
   WRITE (stdout,*)
 #define DEBUG
 #ifdef DEBUG
   WRITE( stdout, '(5x,"The FERMI ENERGY contribution to shift")')
   DO na = 1, nat
-     WRITE( stdout, 9035) na, ityp(na), shift_ef(na), shift_ef(na)*ryd_to_ev
+     WRITE( stdout, 9035) na, ityp(na), shift_ef(na), shift_ef(na)*rytoev
   ENDDO
   WRITE( stdout, '(5x,"The NON LOCAL contribution to shift")')
   DO na = 1, nat
-     WRITE( stdout, 9035) na, ityp(na), shift_nl(na), shift_nl(na)*ryd_to_ev
+     WRITE( stdout, 9035) na, ityp(na), shift_nl(na), shift_nl(na)*rytoev
   ENDDO
   WRITE( stdout, '(5x,"The LOCAL contribution to shift")')
   DO na = 1, nat
-     WRITE( stdout, 9035) na, ityp(na), shift_lc(na), shift_lc(na)*ryd_to_ev
+     WRITE( stdout, 9035) na, ityp(na), shift_lc(na), shift_lc(na)*rytoev
   ENDDO
   WRITE( stdout, '(5x,"The IONIC contribution to shift")')
   DO na = 1, nat
-     WRITE( stdout, 9035) na, ityp(na), shift_ion(na), shift_ion(na)*ryd_to_ev
+     WRITE( stdout, 9035) na, ityp(na), shift_ion(na), shift_ion(na)*rytoev
   ENDDO
   WRITE( stdout, '(5x,"The CC contribution to shift")')
   DO na = 1, nat
-     WRITE( stdout, 9035) na, ityp(na), shift_cc(na), shift_cc(na)*ryd_to_ev
+     WRITE( stdout, 9035) na, ityp(na), shift_cc(na), shift_cc(na)*rytoev
   ENDDO
   WRITE( stdout, '(5x,"The Hubbard contribution to shift")')
   DO na = 1, nat
-     WRITE( stdout, 9035) na, ityp(na), shift_hub(na), shift_hub(na)*ryd_to_ev
+     WRITE( stdout, 9035) na, ityp(na), shift_hub(na), shift_hub(na)*rytoev
   ENDDO
 #endif
   !

Modified: trunk/espresso/PP/postproc.f90
===================================================================
--- trunk/espresso/PP/postproc.f90	2011-11-26 08:31:52 UTC (rev 8277)
+++ trunk/espresso/PP/postproc.f90	2011-11-26 08:42:55 UTC (rev 8278)
@@ -72,6 +72,7 @@
   USE noncollin_module, ONLY : i_cons
   USE paw_variables, ONLY : okpaw
   USE mp,        ONLY : mp_bcast
+  USE constants, ONLY : rytoev
 
   IMPLICIT NONE
   !
@@ -185,8 +186,8 @@
   !
   IF (emax == +999.0d0) emax = ef
   IF (plot_num == 10) THEN
-     emin = emin / 13.6058d0
-     emax = emax / 13.6058d0
+     emin = emin / rytoev
+     emax = emax / rytoev
   ENDIF
   !
   !

Modified: trunk/espresso/PP/wannier_umatrix_subroutines.f90
===================================================================
--- trunk/espresso/PP/wannier_umatrix_subroutines.f90	2011-11-26 08:31:52 UTC (rev 8277)
+++ trunk/espresso/PP/wannier_umatrix_subroutines.f90	2011-11-26 08:42:55 UTC (rev 8278)
@@ -236,10 +236,9 @@
    DOUBLE PRECISION rcl(4),uvalue,jvalue
 
 ! local variables
-   DOUBLE PRECISION ev2ry,uv,jv
+   DOUBLE PRECISION uv,jv
    INTEGER          i
    CALL dinit(rcl,4)
-   ev2ry = 13.6058d0
 
    uv = uvalue
    jv = jvalue

Modified: trunk/espresso/PW/esm.f90
===================================================================
--- trunk/espresso/PW/esm.f90	2011-11-26 08:31:52 UTC (rev 8277)
+++ trunk/espresso/PW/esm.f90	2011-11-26 08:42:55 UTC (rev 8278)
@@ -1296,7 +1296,7 @@
   USE mp_global,            ONLY : intra_pool_comm
   USE fft_base,             ONLY : dfftp
   USE io_global,            ONLY : ionode, stdout
-  USE const,                ONLY : rytoev, bohr_radius_angs
+  USE constants,            ONLY : rytoev, bohr_radius_angs
   !
   IMPLICIT NONE
   !