Print more path information.

When setting calc.spec_parameters.iprint=3, Spec prints out a huge
amount of information about path taken into account using the series
expansion algorithm.

src/msspec/calculator.py

@@ -386,7 +386,7 @@ class _MSCALCULATOR(Calculator):
                'NDIM_M'     : 100000,
                'N_TILT_M'   : 11, # to change see extdir.f
                'N_ORD_M'    : 250,
-               'NPATH_M'    : 500,
+               'NPATH_M'    : self.spec_malloc_parameters.NPATH_M,
                'NGR_M'      : 10,})
 
             # update with provided values
@@ -754,6 +754,7 @@ class _PED(_MSCALCULATOR):
                             legend=r'$\Im(f(\theta))$')
                 view.select('theta', 'sf_imag', where=where,
                             legend=r'$\Re(f(\theta))$')
+
         # save the cluster
         clusbuf = StringIO()
         self.atoms.info['absorber'] = self.atoms.absorber

src/msspec/parameters.py

@@ -656,7 +656,7 @@ class SpecParameters(BaseParameters):
                       fmt='d'),
             Parameter('calc_iatt', types=int, limits=[0, 1], default=1,
                       fmt='d'),
-            Parameter('calc_iprint', types=int, limits=[0, 2], default=1,
+            Parameter('calc_iprint', types=int, limits=[0, 3], default=1,
                       fmt='d'),
             Parameter('calc_idcm', types=int, limits=[0, 2], default=0, fmt='d'),
             Parameter('calc_td', types=float, limits=[0., None], default=420.,

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

@@ -1737,7 +1737,7 @@ C
   22  FORMAT(9X,I1,9X,I1,9X,I1,9X,I1)
   23  FORMAT(8X,I2)
   24  FORMAT(8X,I2,3(8X,I2))
-  25  FORMAT(9X,I1,8X,I2,6X,I4,8X,F6.2)
+  25  FORMAT(9X,I1,8X,I2,1X,I9,8X,F6.2)
   26  FORMAT(9X,I1,9X,I1,9X,I1,9X,I1)
   27  FORMAT(9X,I1,6X,F6.2,7X,I1,7X,F6.2)
   28  FORMAT(9X,I1,9X,I1,7X,F8.4,4X,I1)

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

@@ -160,7 +160,6 @@ C
       NFICHLEC=1
       ICOM=5
       DO JFICH=1,NFICHLEC
-      PRINT *,"HELLO"
 C!      OPEN(UNIT=ICOM, FILE=INDATA(JFICH), STATUS='OLD')
       OPEN(UNIT=ICOM, FILE='../input/spec.dat', STATUS='OLD')
       CALL READ_DATA(ICOM,NFICHLEC,JFICH,ITRTL,*2,*1,*55,*74,*99,*504,
@@ -1680,4 +1679,4 @@ C
      1       '  ATOMS  >>>>>>>>>>',/,10X,'<<<<<<<<<<     ATOMS ',I4,
      2       ' AND ',I4,' ARE IDENTICAL    >>>>>>>>>>')
 C
- 999  END                   
+ 999  END      

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

@@ -511,10 +511,14 @@ C
          WRITE(IUO1,81)
          DO JPT=1,NPATHP
            IF(PATH(NPATHP).GT.2.14E+09) THEN
-             WRITE(IUO1,82) JPT,JON(JPT),PATH(JPT),FMN(JPT),DMN(JPT),JNE
+CST           WRITE(IUO1,82) JPT,JON(JPT),PATH(JPT),FMN(JPT),DMN(JPT),JNE
+CST  &M,(JPON(JPT,KD),KD=1,JON(JPT))
+             PRINT *, JPT,JON(JPT),PATH(JPT),FMN(JPT),DMN(JPT),JNE
      &M,(JPON(JPT,KD),KD=1,JON(JPT))
            ELSE
-             WRITE(IUO1,83) JPT,JON(JPT),INT(PATH(JPT)),FMN(JPT),DMN(JPT
+CST         WRITE(IUO1,83) JPT,JON(JPT),INT(PATH(JPT)),FMN(JPT),DMN(JPT
+CST &),JNEM,(JPON(JPT,KD),KD=1,JON(JPT))
+             PRINT *, JPT,JON(JPT),INT(PATH(JPT)),FMN(JPT),DMN(JPT
      &),JNEM,(JPON(JPT,KD),KD=1,JON(JPT))
            ENDIF
          ENDDO