Call to update_pot taken out from hinit1. It is not a good idea to do in the

same routine i) extrapolation of rho and psi (requiring variables from two MD 
steps) and ii) miscellaneous initialization of quantities depending only upon 
the current values of positions. Unneeded call to hinit1 removed.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11779 c92efa57-630b-4861-b058-cf58834340f0

PP/src/initial_state.f90

@@ -79,7 +79,6 @@ PROGRAM initial_state
   CALL read_file
   CALL openfil_pp
   CALL hinit0
-  CALL hinit1
   IF ( nks == 1 ) THEN
      ik = 1
      CALL davcio( evc, 2*nwordwfc, iunwfc, ik, -1 )

PW/src/hinit1.f90

@@ -33,11 +33,6 @@ SUBROUTINE hinit1()
   IMPLICIT NONE
   !
   !
-  ! ... update the wavefunctions, charge density, potential
-  ! ... update_pot initializes structure factor array as well
-  !
-  CALL update_pot()
-  !
   ! ... calculate the total local potential
   !
   CALL setlocal()

PW/src/run_pwscf.f90

@@ -156,7 +156,18 @@ SUBROUTINE run_pwscf ( exit_status )
      ! ... terms of the hamiltonian depending upon nuclear positions
      ! ... are reinitialized here
      !
-     IF ( lmd .OR. lbfgs ) CALL hinit1()
+     IF ( lmd .OR. lbfgs ) THEN
+        !
+        ! ... update the wavefunctions, charge density, potential
+        ! ... update_pot initializes structure factor array as well
+        !
+        CALL update_pot()
+        !
+        ! ... re-initialize atomic position-dependent quantities
+        !
+        CALL hinit1()
+        !
+     END IF
      !
   END DO main_loop
   !