diff --git a/scripts/compilation/qp_create_ninja b/scripts/compilation/qp_create_ninja index 0f70f4c4..283f4e26 100755 --- a/scripts/compilation/qp_create_ninja +++ b/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("") diff --git a/src/dav_general_mat/dav_general.irp.f b/src/dav_general_mat/dav_general.irp.f index 96775c50..e899e0fb 100644 --- a/src/dav_general_mat/dav_general.irp.f +++ b/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> ! ----------------------------------- @@ -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 = = ! -------------------------------------------