Update Phagen to its newest version (2.1).

The version 2.1 of Phagen is now used. Some updates in the
original code (bakup in phagen_scf_2.1_dp.f.orig file) have been
made to allow the making of the python extension.
Every changes are commented by a line begining by "CST"

src/msspec/phagen/fortran/Makefile

@@ -6,7 +6,7 @@ F2PY_OPTS:=
 
 DEBUG:=0
 
-objects_src := phagen_scf.f
+objects_src := phagen_scf_2.1_dp.f
 objects := $(patsubst %.f,%.o, $(objects_src))
 
 ifeq ($(DEBUG),1)

src/msspec/phagen/fortran/msxas3.inc

@@ -1,14 +1,14 @@
 c..   dimensions for the program
       integer     ua_
-      parameter ( nat_     =       1550,
+      parameter ( nat_     =      1500,
-     $            ua_      =       1550,
+     $            ua_      =      1500,
      $            neq_     =        48  )
 C
 C   where :
 c
 c   nat_          maximum number of atoms expected in any
 c                molecule of interest (including an outer
-c                sphere).
+c                sphere. an even number is suggested).
 c
 c   ua_           maximum number of nda's (unique, or
 c                symmetry-distinct atoms) expected in any
@@ -18,33 +18,31 @@ c   neq_          maximum number of atoms expected in
 c                any symmetry-equivalent set (including
 c                the nda of the set).
 c
-c
-c
 c...................................................................
-c            cont and cont_sub source program dimensioning
+c            dimensioning cont and cont_sub source program 
 c...................................................................
 c
-c
+      integer fl_, rdx_
-      integer f_, rdx_, nef_
 c
       parameter ( rdx_     =  1500,
-     $            lmax_    =  60,
+     $            lmax_    =  50,
      $            npss     =  lmax_ + 2,
-     $            f_       =  2*npss + 1,
+     $            fl_       =  2*npss + 1,
-     $            nef_     =  200,
+     $            nef_     =  1,
      $            lexp_    =  10,
-     $            nep_     =  1000  )
+     $            nep_     =  500  )
 c
 c   where :
 c
 c   rdx_          number of points of the linear-log mesh
 c
-c   lmax_         maximum l-value used on any atomic sphere.
+c   lmax_         the maximum l-value used on any sphere 
-c                  sphere).
+c                 (suggested value 5 or less if running valence dos section of 
+c                  phagen, 60 when calculating atomic t_l)
 c
 c   nef_          effective number of atoms used in the transition 
 c                 matrix elements of eels. Put = 1 if not doing a eels 
-c                 calculation
+c                 calculation (suggested value 12)
 c
 c   lexp_         lmax in the expansion of coulomb interaction plus one! temporary
 c
@@ -64,6 +62,5 @@ c
 c      natoms  = number of centers in the system
 c
 c
-c.........................................................................
+c...................................................................
-c
+
-c..........................................................................

src/msspec/phagen/fortran/msxas3.inc.old

@@ -0,0 +1,69 @@
+c..   dimensions for the program
+      integer     ua_
+      parameter ( nat_     =       1550,
+     $            ua_      =       1550,
+     $            neq_     =         48   )
+C
+C   where :
+c
+c   nat_          maximum number of atoms expected in any
+c                molecule of interest (including an outer
+c                sphere).
+c
+c   ua_           maximum number of nda's (unique, or
+c                symmetry-distinct atoms) expected in any
+c                molecule (including an outer sphere).
+c
+c   neq_          maximum number of atoms expected in
+c                any symmetry-equivalent set (including
+c                the nda of the set).
+c
+c
+c
+c...................................................................
+c            cont and cont_sub source program dimensioning
+c...................................................................
+c
+c
+      integer f_, rdx_, nef_
+c
+      parameter ( rdx_     =  1500,
+     $            lmax_    =  60,
+     $            npss     =  lmax_ + 2,
+     $            f_       =  2*npss + 1,
+     $            nef_     =  200,
+     $            lexp_    =  10,
+     $            nep_     =  1000  )
+c
+c   where :
+c
+c   rdx_          number of points of the linear-log mesh
+c
+c   lmax_         maximum l-value used on any atomic sphere.
+c                  sphere).
+c
+c   nef_          effective number of atoms used in the transition 
+c                 matrix elements of eels. Put = 1 if not doing a eels 
+c                 calculation
+c
+c   lexp_         lmax in the expansion of coulomb interaction plus one! temporary
+c
+c   nep_           the maximum number of energy points for which phase
+c                  shifts will be computed.
+c
+c.......................................................................
+c           multiple scattering paths, xn programs dimensioning
+c.......................................................................
+c
+c
+      parameter (natoms=nat_)
+c
+c
+c    where:
+c
+c      natoms  = number of centers in the system
+c
+c
+c.........................................................................
+c
+c..........................................................................

src/msspec/phagen/fortran/msxasc3.inc

@@ -1,4 +1,4 @@
-      logical vinput
+      logical vinput, nosym
       character*5 potype
       character*1 optrsh
       character*2 edge,charelx,edge1,edge2,potgen,relc
@@ -15,7 +15,7 @@ c.....Warning: when reordering common/options/, reorder also the same common in
 c.....subroutine inpot
       common/options/rsh,ovlpfac,vc0,rs0,vinput,absorber,hole,mode,
      &      ionzst,potype,norman,coor,charelx,edge,potgen,lmax_mode,
-     &      lmaxt,relc,eikappr,optrsh   
+     &      lmaxt,relc,eikappr,optrsh,nosym   
       common/atoms/c,rad,redf,charge_ion(100),nat,nz,neqat
 c      common/azimuth/lin,lmax
       common/auger/calctype,expmode,edge1,edge2

src/msspec/phagen/fortran/msxasc3.inc.old

@@ -0,0 +1,27 @@
+      logical vinput
+      character*5 potype
+      character*1 optrsh
+      character*2 edge,charelx,edge1,edge2,potgen,relc
+      character*3 calctype,expmode,eikappr,enunit
+      character*4 coor
+      character*6 norman
+      character*7 ionzst
+      integer absorber,hole,l2h,hole1,hole2
+      dimension nz(natoms)
+      dimension c(natoms,3), rad(natoms), redf(natoms)
+      dimension neqat(natoms)
+      dimension nk0(0:lmax_)
+c.....Warning: when reordering common/options/, reorder also the same common in 
+c.....subroutine inpot
+      common/options/rsh,ovlpfac,vc0,rs0,vinput,absorber,hole,mode,
+     &      ionzst,potype,norman,coor,charelx,edge,potgen,lmax_mode,
+     &      lmaxt,relc,eikappr,optrsh   
+      common/atoms/c,rad,redf,charge_ion(100),nat,nz,neqat
+c      common/azimuth/lin,lmax
+      common/auger/calctype,expmode,edge1,edge2
+      common/auger1/lin1,lin2,hole1,hole2,l2h
+      common/funit/idat,iwr,iphas,iedl0,iwf
+      common/constant/antoau,ev,pi,pi4,pif,zero,thresh,nk0
+c....................................................................
+c rpot = if real potential is to be used
+c.....................................................................