Update README.md

New version of the cost_package, including the interface with OpenMolcas and some corrections.

Manuals/calculs_cholesky_emploi

@@ -44,7 +44,7 @@ I.2. Motra transforme les vecteurs de Cholesky, qui sont transformes en
                              sli2 : seuil pour considerer la distance ij-kl
 
      casdet
-     casdi                   donnee obligatoire : itest(63)=1
+     casdi                   donnee obligatoire : itest(63)=1 dans &dav
                              (les integrales sont lues sur ijcl1,ijcl2,ijcl3)
 
 

Manuals/calculs_openmolcas_emploi

@@ -0,0 +1,11 @@
+  CALCULATIONS USING OPENMOLCAS
+
+
+1) To use openmolcas with the cost codes: 
+export MOLCAS_INPORB_VERSION=1.1 
+to obtain molecular orbitals in the format used in the cost codes
+
+2) use molcostopenmolcas instead of molcost
+
+3) use noscfopenmolcas instead of noscf (optimization of the orbitals at a CI level, keeping the locality of the orbitals if we start from localized orbitals)
+

Manuals/casdi_emploi

@@ -85,6 +85,7 @@ niter=                     nombre d'iterations (defaut 50)
 nessai=              0     0: No trial vector
                            1: give trial vectors manually (see trial vect part)
                            2: reads vect from preceeding calculation
+                           3: CAS prediagonalization
 twvec=            0.03     seuil d'ecriture des coefficients des vecteurs
                            propres sur la sortie
 twess=                     seuil d'ecriture des coefficients des vecteurs
@@ -175,7 +176,7 @@ II additional information
      On peut rajouter la donnee :
      lvec= les numeros de vecteurs lus sur un fichier PREFIX.ess issu
      d'un calcul precedent. Le fichier PREFIX.ess est le fichier binaire
-     resultat d'un calcul casdi precedent. On fai simplement :
+     resultat d'un calcul casdi precedent. On fait simplement :
      cp PREFIX.davec PREFIX.ess
 
      par exemple

Manuals/casdiloc_emploi

@@ -178,7 +178,7 @@ et les seuils consideres sont la moyenne entre les seuils des zones de i et j
    stop             'fin'   eventually stops the program before end
                             'fin': full calculation
                             'NDET': stops after calculation of the nb of det
-                            'TOPO'; stops after calaculation of TOPO matrix
+                            'TOPO'; stops after calculation of TOPO matrix
                             'SL': analyses thresholds and zones, then stops
                             'ESSAI': computes trial vectors and stops
    info         'Infoloc'   suffix of the name of infoloc file

Manuals/ijkloc_emploi

@@ -58,6 +58,7 @@ Donnees facultatives :
                         dans les donnees de seward (a condition
                         que les donnees de seward et de ijkloc
                         soient dans le meme fichier)          'SEWARD'
+           itest(1)     1 (symmetry calculation)              ex:  &ijkloc prefix='$Project.',symm='Y X',itest(1)=1  /
            info1        file Info en entree                   ~Info
            mono1        file Mono en entree                   ~Mono
            ijcl1        file ijcl en entree                   ~ijcl

Manuals/molcost_emploi

@@ -27,6 +27,7 @@ a namelist
  prefix='Project.'        (required data)
  molcas=  version of molcas: 4 or 5 or 54 (default 0: in that case, molcost
           analizes the OneInt file to get the molcas value)
+(yopm=    T: OPENMOLCAS version - not yet implemented - see calculs_openmolcas_emploi)
  ycl=     T: generates a formatted file of MO integrals (default F)
  yao=     T: reads and interfaces the AO integrals (default T)
  ymo=     T: reads and interfaces the OM integrals (default T)

README.md

@@ -2,15 +2,32 @@
 
 Web page : http://github.com/LCPQ/Cost_package
 
+The different programs need atomic integrals and molecular orbitals coming from Molcas or OpenMolcas (in the last version cost_maj.tgz).
+
+
 In the whole package "cost", you can find : 
-- casdi: MRCI program (MR-SDCI or DDCI), 
+- casdi: MRCI program (MR-SDCI, MR+DDCI, MR+DDCI2, MR+S), 
 - dolo: localization of orbitals,
 - exsci also named casdiloc: selected MRCI (quasi linear MRCI),
 - noscf: to optimize orbitals (using MR-SCI and density matrices of the states, different spin multiplicity or spatial symmetry allowed),
 - faiano: to transform a basis set in an ANO form (sometimes useful for the localization)
 - etc...
 
-  
+How to install
+================
+1. You have untared the cost_maj.tgz file
+2. cd cost_maj
+3. edit file install
+   answer the questions (lines containing "???")
+   (i.e. choose the F90 compiler, look also at the lapack and blas variables)
+4. ./install
+5. Important Note: The localisation of the cost files in the file system
+   appears in some files.
+   As a consequence, once you have run "install":
+   - DO NOT change the name of cost directory
+   - DO NOT copy the cost directory (ex cp -R cost cost2) onto another place.
+
+
 People involved
 ===============