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Added possibility to have FCFLAGS file
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74daac0dfb
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@ -99,9 +99,19 @@ def ninja_create_env_variable(pwd_config_file):
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l_string = ["builddir = {0}".format(os.path.dirname(ROOT_BUILD_NINJA)),
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""]
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for flag in ["FC", "FCFLAGS", "IRPF90", "IRPF90_FLAGS"]:
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str_ = "{0} = {1}".format(flag, get_compilation_option(pwd_config_file,
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flag))
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includefile = flag
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try:
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content = ""
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with open(includefile,'r') as f:
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content = f.read()
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str_ += " "+content
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except IOError:
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pass
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l_string.append(str_)
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lib_lapack = get_compilation_option(pwd_config_file, "LAPACK_LIB")
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@ -121,6 +131,7 @@ def ninja_create_env_variable(pwd_config_file):
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l_string.append("LIB = {0} ".format(str_lib))
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l_string.append("CONFIG_FILE = {0}".format(pwd_config_file))
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l_string.append("")
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@ -228,7 +228,7 @@ subroutine davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,conv
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shift = N_st_diag*(iter-1)
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shift2 = N_st_diag*iter
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if ((iter > 1).or.(itertot == 1)) then
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! if ((iter > 1).or.(itertot == 1)) then
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! Compute |W_k> = \sum_i |i><i|H|u_k>
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! -----------------------------------
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@ -238,10 +238,10 @@ subroutine davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,conv
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! call H_S2_u_0_nstates_openmp(W(:,shift+1),U(:,shift+1),N_st_diag,sze)
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call hpsi(W(:,shift+1),U(:,shift+1),N_st_diag,sze,h_mat)
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else
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! Already computed in update below
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continue
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endif
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! else
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! ! Already computed in update below
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! continue
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! endif
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! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
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! -------------------------------------------
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