Corrected 0.4 to 0.25 in coupled-beta and improved fitting output

diatom.f90

@@ -129,7 +129,7 @@ module diatom_module
     !
     character(len=cl)  :: dscr       ! file with fingeprints and descriptions of each levels + energy values
     character(len=cl)  :: primitives ! file with the primitive quantum numbres   
-    character(len=cl)  :: vectors    ! eigenvectors stored here 
+    character(len=cl)  :: vectors = 'eigen'    ! eigenvectors stored here 
     !
   end type  eigenfileT 
   !
@@ -994,9 +994,17 @@ subroutine ReadInput
          !
        case("CHECK_POINT","CHECKPOINT","CHECKPOINTS")
          !
-         job%eigenfile%vectors  = 'eigen'
-         !
-         call readu(w)
+         ! skip if checkpoint NONE
+         if (Nitems>1) then
+            call readu(w)
+            if (trim(w)=="NONE".or.trim(w)=="OFF") then
+               do while (trim(w)/="".and.trim(w)/="END")
+                 call read_line(eof,iut) ; if (eof) exit
+                 call readu(w)
+               enddo
+               cycle
+            endif
+         endif
          !
          call read_line(eof,iut) ; if (eof) exit
          call readu(w)
@@ -1006,6 +1014,8 @@ subroutine ReadInput
            select case(w)
            !
            case('EIGENFUNC','EIGENVECT','EIGENVECTORS')
+             !
+             !job%eigenfile%vectors  = 'eigen'
              !
              call readu(w)
              !
@@ -1014,22 +1024,20 @@ subroutine ReadInput
              if (all(trim(w)/=(/'READ','SAVE','NONE'/))) then 
                call report('ReadInput: illegal key in CHECK_POINT '//trim(w),.true.)
              endif 
-           !
+             !
            case('DENSITY','DENS')
              !
              call readu(w)
              !
              job%IO_density = trim(w)
-             !
              job%IO_eigen = 'SAVE'
-             !
              job%basis_set='KEEP'
              !
              if (all(trim(w)/=(/'READ','SAVE','NONE'/))) then 
                call report('ReadInput: illegal key in CHECK_POINT '//trim(w),.true.)
              endif 
              !
-           case('VECTOR-FILENAME','VECTOR','FILENAME')
+           case('VECTOR-FILENAME','VECTOR','FILENAME','NAME','FILE')
              !
              call reada(w)
              !
@@ -4863,7 +4871,7 @@ subroutine map_fields_onto_grid(iverbose)
               !
               ! Define the diabatic coupling: VD = 0.5*tan(2*gamma)*(V1-V2)
               !
-              if (abs(beta-pi*0.4_rk)>sqrt(small_)) then 
+              if (abs(beta-pi*0.25_rk)>sqrt(small_)) then 
                 !
                 VD = 0.5_rk*tan(2.0_rk*beta)*(V1-V2)
                 !
@@ -4928,7 +4936,7 @@ subroutine map_fields_onto_grid(iverbose)
               !
               ! VD = 0.5*tan(2*gamma)*(V2-V1)
               !
-              if (abs(beta-pi*0.4_rk)>sqrt(small_)) then 
+              if (abs(beta-pi*0.25_rk)>sqrt(small_)) then 
                 !
                 field%gridvalue(i) = -0.5_rk*tan(2.0_rk*beta)*(V2-V1)
                 !

refinement.f90

@@ -524,9 +524,11 @@ subroutine sf_fitting
             !
             if (fit_factor<0) rjacob(1:en_npts,:) = 0
             !
-            if (do_print) write(out,"(/'Iteration = ',i8)") fititer
-            if (do_print) write(enunit,"(/'Iteration = ',i8)") fititer
-            if (action%frequency.and.do_print) write(frequnit,"(/'Iteration = ',i8)") fititer
+            if (do_print) write(out,"(/'Iteration = ',i8)") fititer-1
+            if (do_print) write(enunit,"(/'Iteration = ',i8)") fititer-1
+            if (action%frequency.and.do_print) write(frequnit,"(/'Iteration = ',i8)") fititer-1
+            if (do_print.and.fititer-1==0) write(out,"(a)") 'Straight through calculations with initial parameters...'
+            if (do_print.and.fititer-1==0.and.itmax>0) write(out,"(a)") '  Generating derivatives for the least-squares fit...'
             !
             ! Reconstruct the potential expansion from the local to linearized coords.
             !
@@ -1404,9 +1406,13 @@ subroutine sf_fitting
             ssq=sum(eps(1:npts)*eps(1:npts)*wtall(1:npts))
             rms=sqrt(sum(eps(1:npts)*eps(1:npts))/npts)
             !
+            if (do_print.and.fititer==1) write(out,"(/a)") 'Refinement using the least-squared fitting ...'
+            if (do_print) write(out,"(/'Iteration = ',i8)") fititer
+            !
             ! Prepare the linear system a x = b as in the Newton fitting approach.  
             !
             if (itmax>=1.and.(.not.do_Armijo.or.ialpha_Armijo==0)) then
+               !
                !----- form the a and b matrix ------c
                ! form A matrix 
                do irow=1,numpar