Fix bug in spec (files not closed).

Some files were not closed in spec at the end of the program. This
caused some troubles in runing the phagen-spec cycle several times.

A function (CLOSE_ALL_FILES) was added in misc.f to force opened
units in the range [7,200] to be closed before exiting the main
subroutine.

src/msspec/calculator.py

@@ -385,7 +385,7 @@ class _MSCALCULATOR(Calculator):
                'NPH_M'      : 2000,
                'NDIM_M'     : 100000,
                'N_TILT_M'   : 11, # to change see extdir.f
-               'N_ORD_M'    : 200,
+               'N_ORD_M'    : 250,
                'NPATH_M'    : 500,
                'NGR_M'      : 10,})
 

src/msspec/phagen/fortran/phagen_scf_2.1_dp.f

@@ -14807,6 +14807,7 @@ c      check = .true.
 
       i = 1
 !
+      write(6,*) 'Below is the bug!'
       do
 !
         if ( r_real ( i ) > r_in ) then
@@ -23986,3 +23987,13 @@ c
 c---------------------------------
 c
     
+      subroutine my_test()
+        logical ok
+        integer u
+        do 11 u=0,100
+          inquire(unit=u, opened=ok)
+          if (ok) then
+            print *,"unit ", u, " is opened"
+          endif
+11      continue   
+      end subroutine

src/msspec/spec/fortran/common_sub/misc.f

@@ -0,0 +1,12 @@
+      SUBROUTINE CLOSE_ALL_FILES()
+          IMPLICIT NONE
+          LOGICAL Ok
+          INTEGER U
+
+          DO U=7,200
+              INQUIRE(UNIT=U, OPENED=Ok)
+              IF (Ok) THEN
+                  CLOSE(U)
+              ENDIF
+          ENDDO
+      END SUBROUTINE CLOSE_ALL_FILES

src/msspec/spec/fortran/eig/mi/main.f

@@ -16,5 +16,6 @@ CF2PY   INTEGER, INTENT(IN,COPY) :: N_TILT_M_, N_ORD_M_, NPATH_M_, NGR_M_
      &  N_TILT_M_, N_ORD_M_, NPATH_M_, NGR_M_)
 
         CALL DO_MAIN()
+        CALL CLOSE_ALL_FILES()
 
       END SUBROUTINE RUN

src/msspec/spec/fortran/eig/pw/do_main.f

@@ -1227,10 +1227,14 @@ c          ENDIF
         ENDIF
       ENDIF
 C
-      IF((ISOM.NE.0).OR.(NFICHLEC.EQ.1)) CLOSE(IUO1)
+CST   IF((ISOM.NE.0).OR.(NFICHLEC.EQ.1)) CLOSE(IUO1)
+
       IF(ISOM.NE.0) CLOSE(IUO2)
 CST      STOP
-      return
+CST      REMOVE STOP and add GOTO
+CST Next line added for test
+      GOTO 999
+
 C
    1  WRITE(IUO1,60)
       STOP
@@ -1553,7 +1557,7 @@ C
      &ATOMS  >>>>>>>>>>',/,10X,'<<<<<<<<<<     ATOMS ',I4,' AND ',I4,' 
      &ARE IDENTICAL    >>>>>>>>>>')
 C
-      END
+ 999  END
 C
 C=======================================================================
 C

src/msspec/spec/fortran/eig/pw/main.f

@@ -16,5 +16,7 @@ CF2PY   INTEGER, INTENT(IN,COPY) :: N_TILT_M_, N_ORD_M_, NPATH_M_, NGR_M_
      &  N_TILT_M_, N_ORD_M_, NPATH_M_, NGR_M_)
 
         CALL DO_MAIN()
+        CALL CLOSE_ALL_FILES()
+
+      end subroutine
 
-      END SUBROUTINE RUN

src/msspec/spec/fortran/phd_mi_noso_nosp_nosym/main.f

@@ -16,5 +16,6 @@ CF2PY   INTEGER, INTENT(IN,COPY) :: N_TILT_M_, N_ORD_M_, NPATH_M_, NGR_M_
      &  N_TILT_M_, N_ORD_M_, NPATH_M_, NGR_M_)
 
         CALL MAIN_PHD_NS_MI()
+        CALL CLOSE_ALL_FILES()
 
       END SUBROUTINE RUN

src/msspec/spec/fortran/phd_se_noso_nosp_nosym/main.f

@@ -16,5 +16,6 @@ CF2PY   INTEGER, INTENT(IN,COPY) :: N_TILT_M_, N_ORD_M_, NPATH_M_, NGR_M_
      &  N_TILT_M_, N_ORD_M_, NPATH_M_, NGR_M_)
 
         CALL DO_MAIN()
+        CALL CLOSE_ALL_FILES()
 
       END SUBROUTINE RUN