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https://github.com/LCPQ/quantum_package
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Working for Li2 but with **WARNING** bad convergence in int_prod_bessel
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@ -55,9 +55,10 @@ def get_pseudo_str(l_atom):
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EMSL_path = "{0}/EMSL_api.py".format(EMSL_root)
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db_path = "{0}/db/Pseudo.db".format(EMSL_root)
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l_cmd_atom = []
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str_ = ""
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for a in l_atom:
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l_cmd_atom += ["--atom", a]
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l_cmd_atom = ["--atom", a]
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l_cmd_head = [EMSL_path, "get_basis_data",
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"--db_path", db_path,
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@ -66,7 +67,9 @@ def get_pseudo_str(l_atom):
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process = Popen(l_cmd_head + l_cmd_atom, stdout=PIPE, stderr=PIPE)
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stdout, _ = process.communicate()
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return stdout.strip()
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str_ += stdout.strip() + "\n"
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return str_
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def get_v_n_dz_local(str_ele):
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@ -146,19 +149,13 @@ def get_zeff_alpha_beta(str_ele):
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# s t r _ e l e #
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# ~#~#~#~#~#~#~ #
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m = re.search('Element Symbol: ([a-zA-Z]+)', str_ele)
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name = m.group(1).capitalize()
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# m = re.search('Element Symbol: ([a-zA-Z]+)', str_ele)
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# name = m.group(1).capitalize()
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name = str_ele.split("\n")[0].strip().capitalize()
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m = re.search('Number of replaced protons: (\d+)', str_ele)
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z_remove = int(m.group(1))
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# ~#~#~#~#~#~#~#~#~#~ #
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# F r o m _ e z f i o #
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# ~#~#~#~#~#~#~#~#~#~ #
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alpha = ezfio.get_electrons_elec_alpha_num()
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beta = ezfio.get_electrons_elec_beta_num()
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# _
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# |_) _. ._ _ _
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# | (_| | _> (/_
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@ -169,8 +166,8 @@ def get_zeff_alpha_beta(str_ele):
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z_eff = z - z_remove
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alpha = alpha - (z_remove / 2)
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beta = beta - (z_remove / 2)
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alpha = (z_remove / 2)
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beta = (z_remove / 2)
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# _
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# |_) _ _|_ ._ ._
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@ -252,12 +249,16 @@ if __name__ == "__main__":
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# Z _ e f f , a l p h a / b e t a _ e l e c #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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zeff, alpha, beta = get_zeff_alpha_beta(str_)
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zeff, alpha, beta = get_zeff_alpha_beta(str_ele)
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alpha_tot += alpha
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beta_tot += beta
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l_zeff.append(zeff)
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ezfio.nuclei_nucl_charge = l_zeff
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alpha_tot = ezfio.get_electrons_elec_alpha_num() - alpha_tot
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beta_tot = ezfio.get_electrons_elec_beta_num() - beta_tot
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ezfio.electrons_elec_alpha_num = alpha_tot
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ezfio.electrons_elec_beta_num = beta_tot
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ezfio.nuclei_nucl_charge = l_zeff
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