Added possibility to have FCFLAGS file

scripts/compilation/qp_create_ninja

@@ -99,9 +99,19 @@ def ninja_create_env_variable(pwd_config_file):
     l_string = ["builddir = {0}".format(os.path.dirname(ROOT_BUILD_NINJA)),
                 ""]
 
+
     for flag in ["FC", "FCFLAGS", "IRPF90", "IRPF90_FLAGS"]:
         str_ = "{0} = {1}".format(flag, get_compilation_option(pwd_config_file,
                                                                flag))
+        includefile = flag
+        try:
+            content = ""
+            with open(includefile,'r') as f:
+                content = f.read()
+                str_ += " "+content
+        except IOError:
+            pass
+
         l_string.append(str_)
 
     lib_lapack = get_compilation_option(pwd_config_file, "LAPACK_LIB")
@@ -121,6 +131,7 @@ def ninja_create_env_variable(pwd_config_file):
 
     l_string.append("LIB = {0} ".format(str_lib))
 
+
     l_string.append("CONFIG_FILE = {0}".format(pwd_config_file))
     l_string.append("")
 

src/dav_general_mat/dav_general.irp.f

@@ -228,7 +228,7 @@ subroutine davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,conv
       shift  = N_st_diag*(iter-1)
       shift2 = N_st_diag*iter
 
-      if ((iter > 1).or.(itertot == 1)) then
+!      if ((iter > 1).or.(itertot == 1)) then
         ! Compute |W_k> = \sum_i |i><i|H|u_k>
         ! -----------------------------------
 
@@ -238,10 +238,10 @@ subroutine davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,conv
 
 !            call H_S2_u_0_nstates_openmp(W(:,shift+1),U(:,shift+1),N_st_diag,sze)
             call hpsi(W(:,shift+1),U(:,shift+1),N_st_diag,sze,h_mat)
-      else
-         ! Already computed in update below
-         continue
-      endif
+!      else
+!         ! Already computed in update below
+!         continue
+!      endif
 
       ! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
       ! -------------------------------------------