mise à jour du manuel sur prop

doc/inputprop.tex

@@ -40,13 +40,24 @@ calculations.
     printing of the \program{\sass} wave functions projection on
     the CAS.  \\
   \item[whichprop]: list of the \keyword{nprop} \keyword{keywords} of the
-    properties to be computed \\
+    properties to be computed 
+    \begin{itemize}
+    \item \keyword{dens}: one-particle density matrix calculation (OpenMP parallelization available)
+    \item \keyword{lcoef}: printing of wave-function determinants with a 
+      coefficient larger than a threshold (default 0.05).
+    \item \keyword{seuilcoef}: only if \keyword{lcoef} is present~; threshold
+      for printing of the wave-function determinants. \keyword{seuilcoef}
+      should not be counted in \keyword{nprop}.
+    \item \keyword{S-S2}: computation of $S^2$ and $S$ (long: no parallelization available yet)
+    \item \keyword{WF}: printing of the complete wave-function (to be used with care)
+    \end{itemize}
+    
+
     \devonly{Properties to be implemented in near future \\
       \keyword{pref1}: printing of the \program{\sass} wave functions projection
     on the Ref1 space \\
     \keyword{lcoef}:   printing of the  \program{\sass} wave functions
     coefficients larger than 0.05. \\
-    \keyword{dens}: one-particule density matrix calculation \\
     \keyword{dens2}: two-particules density matrix calculation.
   }
   \end{keywordlist}

doc/user_manual.tex

@@ -10,7 +10,7 @@
 \usepackage{amssymb}
 \usepackage{amsmath}
 \usepackage{verbatim}
-\usepackage{fullpage}
+%\usepackage{fullpage}
 \usepackage{graphicx}
 %\usepackage{geometry}
 \usepackage{algorithm}

src/prop.F90

@@ -292,7 +292,7 @@ Program proprietes
            call wrt_mess(f_output,n,"One particule density matrices")
 #ifdef VAR_DEV
            call  dens(ndet,nvec, psi,det, d,rspin, o_info,g_info,prog_info)
-           call  verif_dens(ndet,nvec, psi,det, d,rspin, o_info,g_info,prog_info)
+           !           call  verif_dens(ndet,nvec, psi,det, d,rspin, o_info,g_info,prog_info)
            write(f_output,*)
            write(f_output,*)
            

test/CuO_02204/INPUT

@@ -42,5 +42,5 @@
 
  &propinp
    nprop = 2,
-   whichprop="WF", "dens"
+   whichprop="WF", "lcoef"
  &end

test/CuO_03450/INPUT

@@ -41,6 +41,7 @@
  &end
 
  &propinp
-   nprop = 2,
-   whichprop="WF","dens"
+   nprop = 3,
+   whichprop="lcoef","dens","WF"
+   seuilcoef=0.01
  &end