├── .github └── workflows │ └── makefile.yml ├── .gitignore ├── .readthedocs.yml ├── CONTRIBUTING.md ├── LICENSE ├── README.md ├── benchmarks ├── .gitignore ├── K222_G200 │ ├── Conquest_input │ ├── Si.ion │ ├── coords.dat │ └── output_K222_G200_8proc ├── matrix_multiply │ ├── Conquest_input │ ├── README.md │ ├── Si.ion │ ├── coords.dat │ ├── si_161616.xtl │ ├── si_16168.xtl │ ├── si_1688.xtl │ ├── si_222.xtl │ ├── si_321616.xtl │ ├── si_323216.xtl │ ├── si_323232.xtl │ ├── si_422.xtl │ ├── si_442.xtl │ ├── si_444.xtl │ ├── si_844.xtl │ ├── si_884.xtl │ └── si_888.xtl ├── reframe │ └── exx_runonly.py ├── test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2 │ ├── C_PBE_DZP_CQ.ion │ ├── Conquest_coord │ ├── Conquest_input │ ├── Conquest_out.ref │ └── H_PBE_DZP_CQ.ion ├── test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4 │ ├── C_PBE_DZP_CQ.ion │ ├── Conquest_coord │ ├── Conquest_input │ ├── Conquest_out.ref │ └── H_PBE_DZP_CQ.ion ├── test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6 │ ├── C_PBE_DZP_CQ.ion │ ├── Conquest_coord │ ├── Conquest_input │ ├── Conquest_out.ref_2proc │ ├── Conquest_out.ref_4proc │ └── H_PBE_DZP_CQ.ion ├── test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF │ ├── C_PBE_SZP_CQ.ion │ ├── Conquest_coord │ ├── Conquest_input │ ├── Conquest_out.ref │ └── H_PBE_SZP_CQ.ion ├── test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6 │ ├── C_PBE_TZTP_CQ.ion │ ├── Conquest_coord │ ├── Conquest_input │ ├── Conquest_out.ref │ └── H_PBE_TZTP_CQ.ion ├── test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF │ ├── C_PBE_SZP_CQ.ion │ ├── Conquest_coord │ ├── Conquest_input │ ├── Conquest_out.ref │ └── H_PBE_SZP_CQ.ion ├── test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF │ ├── C.gto │ ├── C_PBE_SZP_CQ.ion │ ├── Conquest_coord │ ├── Conquest_input │ ├── Conquest_out.ref │ ├── H.gto │ └── H_PBE_SZP_CQ.ion ├── test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6 │ ├── C_PBE_DZP_CQ.ion │ ├── Conquest_coord │ ├── Conquest_input │ ├── Conquest_out.ref │ └── H_PBE_DZP_CQ.ion ├── test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6 │ ├── C_PBE_SZP_CQ.ion │ ├── Conquest_coord │ ├── Conquest_input │ ├── Conquest_out.ref │ └── H_PBE_SZP_CQ.ion └── water_64mols │ ├── Conquest_input │ ├── H2O_coord.in │ ├── H_SZ.ion │ ├── H_SZP.ion │ ├── O_SZ.ion │ └── O_SZP.ion ├── bin └── README.md ├── docs ├── MDPlot.png ├── Makefile ├── README.md ├── ase-conquest.rst ├── basissets.rst ├── compare.jpg ├── conf.py ├── convergence.rst ├── elec_struc.rst ├── errors.rst ├── examples.rst ├── ext-tools.rst ├── faq.rst ├── generating_paos.rst ├── groundstate.rst ├── index.rst ├── input-output.rst ├── input_tags.rst ├── installing.rst ├── moldyn.rst ├── post-proc.rst ├── quick-overview.rst ├── rdf.jpg ├── references.bib ├── requirements.txt ├── stats.jpg ├── strucrelax.rst ├── theory-md.rst ├── theory-strucrelax.rst ├── theory_energy_force_stress.rst ├── tutorials │ ├── Advanced.rst │ ├── Basis.rst │ ├── Introductory_1 │ │ ├── Conquest_input │ │ ├── Si_SZ.ion │ │ └── ionpos.dat │ ├── MD.rst │ ├── README.md │ ├── intro.rst │ └── relax.rst └── why-conquest.rst ├── pseudo-and-pao ├── GTH_LDA │ ├── Ag_q1 │ │ ├── Ag.hgh │ │ └── Conquest_ion_input │ ├── Ag_q11 │ │ ├── Ag.hgh │ │ └── Conquest_ion_input │ ├── Ag_q19 │ │ ├── Ag.hgh │ │ └── Conquest_ion_input │ ├── Al_q3 │ │ ├── Al.hgh │ │ └── Conquest_ion_input │ ├── Ar_q8 │ │ ├── Ar.hgh │ │ └── Conquest_ion_input │ ├── As_q5 │ │ ├── As.hgh │ │ └── Conquest_ion_input │ ├── Au_q1 │ │ ├── Au.hgh │ │ └── Conquest_ion_input │ ├── Au_q11 │ │ ├── Au.hgh │ │ └── Conquest_ion_input │ ├── Au_q19 │ │ ├── Au.hgh │ │ └── Conquest_ion_input │ ├── B_q3 │ │ ├── B.hgh │ │ └── Conquest_ion_input │ ├── Ba_q10 │ │ ├── Ba.hgh │ │ └── Conquest_ion_input │ ├── Ba_q2 │ │ ├── Ba.hgh │ │ └── Conquest_ion_input │ ├── Be_q2 │ │ ├── Be.hgh │ │ └── Conquest_ion_input │ ├── Be_q4 │ │ ├── Be.hgh │ │ └── Conquest_ion_input │ ├── Bi_q5 │ │ ├── Bi.hgh │ │ └── Conquest_ion_input │ ├── Br_q7 │ │ ├── Br.hgh │ │ └── Conquest_ion_input │ ├── C_q4 │ │ ├── C.hgh │ │ └── Conquest_ion_input │ ├── Ca_q10 │ │ ├── Ca.hgh │ │ └── Conquest_ion_input │ ├── Ca_q2 │ │ ├── Ca.hgh │ │ └── Conquest_ion_input │ ├── Cd_q12 │ │ ├── Cd.hgh │ │ └── Conquest_ion_input │ ├── Cd_q2 │ │ ├── Cd.hgh │ │ └── Conquest_ion_input │ ├── Cl_q7 │ │ ├── Cl.hgh │ │ └── Conquest_ion_input │ ├── Co_q17 │ │ ├── Co.hgh │ │ └── Conquest_ion_input │ ├── Co_q9 │ │ ├── Co.hgh │ │ └── Conquest_ion_input │ ├── Cr_q14 │ │ ├── Conquest_ion_input │ │ └── Cr.hgh │ ├── Cr_q6 │ │ ├── Conquest_ion_input │ │ └── Cr.hgh │ ├── Cs_q1 │ │ ├── Conquest_ion_input │ │ └── Cs.hgh │ ├── Cs_q9 │ │ ├── Conquest_ion_input │ │ └── Cs.hgh │ ├── Cu_q1 │ │ ├── Conquest_ion_input │ │ └── Cu.hgh │ ├── Cu_q11 │ │ ├── Conquest_ion_input │ │ └── Cu.hgh │ ├── Cu_q19 │ │ ├── Conquest_ion_input │ │ ├── Cu.hgh │ │ └── charge.dat │ ├── DO_NOT_USE_Ta_q5 │ │ ├── Conquest_ion_input │ │ └── Ta.hgh │ ├── F_q7 │ │ ├── Conquest_ion_input │ │ └── F.hgh │ ├── Fe_q16 │ │ ├── Conquest_ion_input │ │ └── Fe.hgh │ ├── Fe_q8 │ │ ├── Conquest_ion_input │ │ └── Fe.hgh │ ├── Ga_q13 │ │ ├── Conquest_ion_input │ │ └── Ga.hgh │ ├── Ga_q3 │ │ ├── Conquest_ion_input │ │ └── Ga.hgh │ ├── Ge_q4 │ │ ├── Conquest_ion_input │ │ └── Ge.hgh │ ├── H_q1 │ │ ├── Conquest_ion_input │ │ └── H.hgh │ ├── He_q2 │ │ ├── Conquest_ion_input │ │ └── He.hgh │ ├── Hf_q12 │ │ ├── Conquest_ion_input │ │ └── Hf.hgh │ ├── Hg_q12 │ │ ├── Conquest_ion_input │ │ └── Hg.hgh │ ├── Hg_q2 │ │ ├── Conquest_ion_input │ │ └── Hg.hgh │ ├── I_q7 │ │ ├── Conquest_ion_input │ │ └── I.hgh │ ├── In_q13 │ │ ├── Conquest_ion_input │ │ └── In.hgh │ ├── In_q3 │ │ ├── Conquest_ion_input │ │ └── In.hgh │ ├── Ir_q17 │ │ ├── Conquest_ion_input │ │ └── Ir.hgh │ ├── Ir_q9 │ │ ├── Conquest_ion_input │ │ └── Ir.hgh │ ├── K_q1 │ │ ├── Conquest_ion_input │ │ └── K.hgh │ ├── K_q9 │ │ ├── Conquest_ion_input │ │ └── K.hgh │ ├── Kr_q8 │ │ ├── Conquest_ion_input │ │ └── Kr.hgh │ ├── La_q11 │ │ ├── Conquest_ion_input │ │ └── La.hgh │ ├── Li_q1 │ │ ├── Conquest_ion_input │ │ └── Li.hgh │ ├── Li_q3 │ │ ├── Conquest_ion_input │ │ └── Li.hgh │ ├── Mg_q10 │ │ ├── Conquest_ion_input │ │ └── Mg.hgh │ ├── Mg_q2 │ │ ├── Conquest_ion_input │ │ └── Mg.hgh │ ├── Mn_q15 │ │ ├── Conquest_ion_input │ │ └── Mn.hgh │ ├── Mn_q7 │ │ ├── Conquest_ion_input │ │ └── Mn.hgh │ ├── Mo_q14 │ │ ├── Conquest_ion_input │ │ └── Mo.hgh │ ├── Mo_q6 │ │ ├── Conquest_ion_input │ │ └── Mo.hgh │ ├── N_q5 │ │ ├── Conquest_ion_input │ │ └── N.hgh │ ├── Na_q1 │ │ ├── Conquest_ion_input │ │ └── Na.hgh │ ├── Na_q9 │ │ ├── Conquest_ion_input │ │ └── Na.hgh │ ├── Nb_q13 │ │ ├── Conquest_ion_input │ │ └── Nb.hgh │ ├── Nb_q5 │ │ ├── Conquest_ion_input │ │ └── Nb.hgh │ ├── Ne_q8 │ │ ├── Conquest_ion_input │ │ └── Ne.hgh │ ├── Ni_q10 │ │ ├── Conquest_ion_input │ │ └── Ni.hgh │ ├── Ni_q18 │ │ ├── Conquest_ion_input │ │ └── Ni.hgh │ ├── O_q6 │ │ ├── Conquest_ion_input │ │ └── O.hgh │ ├── Os_q16 │ │ ├── Conquest_ion_input │ │ └── Os.hgh │ ├── Os_q8 │ │ ├── Conquest_ion_input │ │ └── Os.hgh │ ├── P_q5 │ │ ├── Conquest_ion_input │ │ └── P.hgh │ ├── Pb_q4 │ │ ├── Conquest_ion_input │ │ └── Pb.hgh │ ├── Pd_q10 │ │ ├── Conquest_ion_input │ │ └── Pd.hgh │ ├── Pd_q18 │ │ ├── Conquest_ion_input │ │ └── Pd.hgh │ ├── Po_q6 │ │ ├── Conquest_ion_input │ │ └── Po.hgh │ ├── Pt_q10 │ │ ├── Conquest_ion_input │ │ └── Pt.hgh │ ├── Pt_q18 │ │ ├── Conquest_ion_input │ │ └── Pt.hgh │ ├── README.md │ ├── Rb_q1 │ │ ├── Conquest_ion_input │ │ └── Rb.hgh │ ├── Rb_q9 │ │ ├── Conquest_ion_input │ │ └── Rb.hgh │ ├── Re_q15 │ │ ├── Conquest_ion_input │ │ └── Re.hgh │ ├── Re_q7 │ │ ├── Conquest_ion_input │ │ └── Re.hgh │ ├── Rh_q17 │ │ ├── Conquest_ion_input │ │ └── Rh.hgh │ ├── Rh_q9 │ │ ├── Conquest_ion_input │ │ └── Rh.hgh │ ├── Rn_q8 │ │ ├── Conquest_ion_input │ │ └── Rn.hgh │ ├── Ru_q16 │ │ ├── Conquest_ion_input │ │ └── Ru.hgh │ ├── Ru_q8 │ │ ├── Conquest_ion_input │ │ └── Ru.hgh │ ├── S_q6 │ │ ├── Conquest_ion_input │ │ └── S.hgh │ ├── Sb_q5 │ │ ├── Conquest_ion_input │ │ └── Sb.hgh │ ├── Sc_q11 │ │ ├── Conquest_ion_input │ │ └── Sc.hgh │ ├── Sc_q3 │ │ ├── Conquest_ion_input │ │ └── Sc.hgh │ ├── Se_q6 │ │ ├── Conquest_ion_input │ │ └── Se.hgh │ ├── Si_q4 │ │ ├── Conquest_ion_input │ │ └── Si.hgh │ ├── Sn_q4 │ │ ├── Conquest_ion_input │ │ └── Sn.hgh │ ├── Sr_q10 │ │ ├── Conquest_ion_input │ │ └── Sr.hgh │ ├── Sr_q2 │ │ ├── Conquest_ion_input │ │ └── Sr.hgh │ ├── Ta_q13 │ │ ├── Conquest_ion_input │ │ └── Ta.hgh │ ├── Tc_q15 │ │ ├── Conquest_ion_input │ │ └── Tc.hgh │ ├── Tc_q7 │ │ ├── Conquest_ion_input │ │ └── Tc.hgh │ ├── Te_q6 │ │ ├── Conquest_ion_input │ │ └── Te.hgh │ ├── Ti_q12 │ │ ├── Conquest_ion_input │ │ └── Ti.hgh │ ├── Ti_q4 │ │ ├── Conquest_ion_input │ │ └── Ti.hgh │ ├── Tl_q13 │ │ ├── Conquest_ion_input │ │ └── Tl.hgh │ ├── Tl_q3 │ │ ├── Conquest_ion_input │ │ └── Tl.hgh │ ├── V_q13 │ │ ├── Conquest_ion_input │ │ └── V.hgh │ ├── V_q5 │ │ ├── Conquest_ion_input │ │ └── V.hgh │ ├── W_q14 │ │ ├── Conquest_ion_input │ │ └── W.hgh │ ├── W_q6 │ │ ├── Conquest_ion_input │ │ └── W.hgh │ ├── Xe_q8 │ │ ├── Conquest_ion_input │ │ └── Xe.hgh │ ├── Y_q11 │ │ ├── Conquest_ion_input │ │ └── Y.hgh │ ├── Y_q3 │ │ ├── Conquest_ion_input │ │ └── Y.hgh │ ├── Zn_q12 │ │ ├── Conquest_ion_input │ │ └── Zn.hgh │ ├── Zn_q2 │ │ ├── Conquest_ion_input │ │ └── Zn.hgh │ ├── Zn_q20 │ │ ├── Conquest_ion_input │ │ ├── Zn.hgh │ │ └── charge.dat │ ├── Zr_q12 │ │ ├── Conquest_ion_input │ │ └── Zr.hgh │ └── Zr_q4 │ │ ├── Conquest_ion_input │ │ └── Zr.hgh ├── GTH_PBE │ ├── Ag_q11 │ │ ├── Ag.hgh │ │ └── Conquest_ion_input │ ├── Ag_q19 │ │ ├── Ag.hgh │ │ └── Conquest_ion_input │ ├── Al_q3 │ │ ├── Al.hgh │ │ └── Conquest_ion_input │ ├── Ar_q8 │ │ ├── Ar.hgh │ │ └── Conquest_ion_input │ ├── As_q5 │ │ ├── As.hgh │ │ └── Conquest_ion_input │ ├── Au_q11 │ │ ├── Au.hgh │ │ └── Conquest_ion_input │ ├── Au_q19 │ │ ├── Au.hgh │ │ └── Conquest_ion_input │ ├── B_q3 │ │ ├── B.hgh │ │ └── Conquest_ion_input │ ├── Ba_q10 │ │ ├── Ba.hgh │ │ └── Conquest_ion_input │ ├── Be_q4 │ │ ├── Be.hgh │ │ └── Conquest_ion_input │ ├── Bi_q15 │ │ ├── Bi.hgh │ │ └── Conquest_ion_input │ ├── Bi_q5 │ │ ├── Bi.hgh │ │ └── Conquest_ion_input │ ├── Br_q7 │ │ ├── Br.hgh │ │ └── Conquest_ion_input │ ├── C_q4 │ │ ├── C.hgh │ │ └── Conquest_ion_input │ ├── Ca_q10 │ │ ├── Ca.hgh │ │ └── Conquest_ion_input │ ├── Cd_q12 │ │ ├── Cd.hgh │ │ └── Conquest_ion_input │ ├── Cl_q7 │ │ ├── Cl.hgh │ │ └── Conquest_ion_input │ ├── Co_q17 │ │ ├── Co.hgh │ │ └── Conquest_ion_input │ ├── Cr_q14 │ │ ├── Conquest_ion_input │ │ └── Cr.hgh │ ├── Cs_q9 │ │ ├── Conquest_ion_input │ │ └── Cs.hgh │ ├── Cu_q11 │ │ ├── Conquest_ion_input │ │ └── Cu.hgh │ ├── Cu_q19 │ │ ├── Conquest_ion_input │ │ ├── Cu.hgh │ │ └── charge.dat │ ├── F_q7 │ │ ├── Conquest_ion_input │ │ └── F.hgh │ ├── Fe_q16 │ │ ├── Conquest_ion_input │ │ └── Fe.hgh │ ├── Ga_q13 │ │ ├── Conquest_ion_input │ │ └── Ga.hgh │ ├── Ga_q3 │ │ ├── Conquest_ion_input │ │ └── Ga.hgh │ ├── Ge_q4 │ │ ├── Conquest_ion_input │ │ └── Ge.hgh │ ├── H_q1 │ │ ├── Conquest_ion_input │ │ └── H.hgh │ ├── He_q2 │ │ ├── Conquest_ion_input │ │ └── He.hgh │ ├── Hf_q12 │ │ ├── Conquest_ion_input │ │ └── Hf.hgh │ ├── Hg_q12 │ │ ├── Conquest_ion_input │ │ └── Hg.hgh │ ├── I_q7 │ │ ├── Conquest_ion_input │ │ └── I.hgh │ ├── In_q13 │ │ ├── Conquest_ion_input │ │ └── In.hgh │ ├── In_q3 │ │ ├── Conquest_ion_input │ │ └── In.hgh │ ├── Ir_q17 │ │ ├── Conquest_ion_input │ │ └── Ir.hgh │ ├── Ir_q9 │ │ ├── Conquest_ion_input │ │ └── Ir.hgh │ ├── K_q9 │ │ ├── Conquest_ion_input │ │ └── K.hgh │ ├── Kr_q8 │ │ ├── Conquest_ion_input │ │ └── Kr.hgh │ ├── La_q11 │ │ ├── Conquest_ion_input │ │ └── La.hgh │ ├── Li_q3 │ │ ├── Conquest_ion_input │ │ └── Li.hgh │ ├── Mg_q10 │ │ ├── Conquest_ion_input │ │ └── Mg.hgh │ ├── Mg_q2 │ │ ├── Conquest_ion_input │ │ └── Mg.hgh │ ├── Mn_q15 │ │ ├── Conquest_ion_input │ │ └── Mn.hgh │ ├── Mo_q14 │ │ ├── Conquest_ion_input │ │ └── Mo.hgh │ ├── N_q5 │ │ ├── Conquest_ion_input │ │ └── N.hgh │ ├── Na_q1 │ │ ├── Conquest_ion_input │ │ └── Na.hgh │ ├── Na_q9 │ │ ├── Conquest_ion_input │ │ └── Na.hgh │ ├── Nb_q13 │ │ ├── Conquest_ion_input │ │ └── Nb.hgh │ ├── Ne_q8 │ │ ├── Conquest_ion_input │ │ └── Ne.hgh │ ├── Ni_q18 │ │ ├── Conquest_ion_input │ │ └── Ni.hgh │ ├── O_q6 │ │ ├── Conquest_ion_input │ │ └── O.hgh │ ├── Os_q16 │ │ ├── Conquest_ion_input │ │ └── Os.hgh │ ├── Os_q8 │ │ ├── Conquest_ion_input │ │ └── Os.hgh │ ├── P_q5 │ │ ├── Conquest_ion_input │ │ └── P.hgh │ ├── Pb_q14 │ │ ├── Conquest_ion_input │ │ └── Pb.hgh │ ├── Pb_q4 │ │ ├── Conquest_ion_input │ │ └── Pb.hgh │ ├── Pd_q10 │ │ ├── Conquest_ion_input │ │ └── Pd.hgh │ ├── Pd_q18 │ │ ├── Conquest_ion_input │ │ └── Pd.hgh │ ├── Po_q6 │ │ ├── Conquest_ion_input │ │ └── Po.hgh │ ├── Pt_q10 │ │ ├── Conquest_ion_input │ │ └── Pt.hgh │ ├── Pt_q18 │ │ ├── Conquest_ion_input │ │ └── Pt.hgh │ ├── README.md │ ├── Rb_q9 │ │ ├── Conquest_ion_input │ │ └── Rb.hgh │ ├── Re_q15 │ │ ├── Conquest_ion_input │ │ └── Re.hgh │ ├── Re_q7 │ │ ├── Conquest_ion_input │ │ └── Re.hgh │ ├── Rh_q17 │ │ ├── Conquest_ion_input │ │ └── Rh.hgh │ ├── Rh_q9 │ │ ├── Conquest_ion_input │ │ └── Rh.hgh │ ├── Ru_q16 │ │ ├── Conquest_ion_input │ │ └── Ru.hgh │ ├── Ru_q8 │ │ ├── Conquest_ion_input │ │ └── Ru.hgh │ ├── S_q6 │ │ ├── Conquest_ion_input │ │ └── S.hgh │ ├── Sb_q5 │ │ ├── Conquest_ion_input │ │ └── Sb.hgh │ ├── Sc_q11 │ │ ├── Conquest_ion_input │ │ └── Sc.hgh │ ├── Se_q6 │ │ ├── Conquest_ion_input │ │ └── Se.hgh │ ├── Si_q4 │ │ ├── Conquest_ion_input │ │ └── Si.hgh │ ├── Sn_q4 │ │ ├── Conquest_ion_input │ │ └── Sn.hgh │ ├── Sr_q10 │ │ ├── Conquest_ion_input │ │ └── Sr.hgh │ ├── Ta_q13 │ │ ├── Conquest_ion_input │ │ └── Ta.hgh │ ├── Ta_q5 │ │ ├── Conquest_ion_input │ │ └── Ta.hgh │ ├── Tc_q15 │ │ ├── Conquest_ion_input │ │ └── Tc.hgh │ ├── Te_q6 │ │ ├── Conquest_ion_input │ │ └── Te.hgh │ ├── Ti_q12 │ │ ├── Conquest_ion_input │ │ └── Ti.hgh │ ├── Tl_q13 │ │ ├── Conquest_ion_input │ │ └── Tl.hgh │ ├── Tl_q3 │ │ ├── Conquest_ion_input │ │ └── Tl.hgh │ ├── V_q13 │ │ ├── Conquest_ion_input │ │ └── V.hgh │ ├── W_q14 │ │ ├── Conquest_ion_input │ │ └── W.hgh │ ├── W_q6 │ │ ├── Conquest_ion_input │ │ └── W.hgh │ ├── Xe_q8 │ │ ├── Conquest_ion_input │ │ └── Xe.hgh │ ├── Y_q11 │ │ ├── Conquest_ion_input │ │ └── Y.hgh │ ├── Zn_q12 │ │ ├── Conquest_ion_input │ │ └── Zn.hgh │ ├── Zn_q20 │ │ ├── Conquest_ion_input │ │ ├── Zn.hgh │ │ └── charge.dat │ └── Zr_q12 │ │ ├── Conquest_ion_input │ │ └── Zr.hgh ├── GTH_PBE_PCC │ ├── Al_q3 │ │ ├── Al.hgh │ │ └── Conquest_ion_input │ ├── B_q3 │ │ ├── B.hgh │ │ └── Conquest_ion_input │ ├── C_q4 │ │ ├── C.hgh │ │ └── Conquest_ion_input │ ├── Cl_q7 │ │ ├── Cl.hgh │ │ └── Conquest_ion_input │ ├── F_q7 │ │ ├── Conquest_ion_input │ │ └── F.hgh │ ├── N_q5 │ │ ├── Conquest_ion_input │ │ └── N.hgh │ ├── O_q6 │ │ ├── Conquest_ion_input │ │ └── O.hgh │ ├── P_q5 │ │ ├── Conquest_ion_input │ │ └── P.hgh │ ├── README.md │ ├── S_q6 │ │ ├── Conquest_ion_input │ │ └── S.hgh │ └── Si_q4 │ │ ├── Conquest_ion_input │ │ └── Si.hgh ├── LDA │ ├── Ag │ │ ├── Ag.in │ │ ├── Ag.pot │ │ └── Conquest_ion_input │ ├── Al │ │ ├── Al.in │ │ ├── Al.pot │ │ └── Conquest_ion_input │ ├── Ar │ │ ├── Ar.in │ │ ├── Ar.pot │ │ └── Conquest_ion_input │ ├── As │ │ ├── As.in │ │ ├── As.pot │ │ └── Conquest_ion_input │ ├── Au │ │ ├── Au.in │ │ ├── Au.pot │ │ └── Conquest_ion_input │ ├── B │ │ ├── B.in │ │ ├── B.pot │ │ └── Conquest_ion_input │ ├── Ba │ │ ├── Ba.in │ │ ├── Ba.pot │ │ ├── Conquest_ion_input │ │ └── Conquest_ion_input_basic │ ├── Be │ │ ├── Be.in │ │ ├── Be.pot │ │ └── Conquest_ion_input │ ├── Bi │ │ ├── Bi.in │ │ ├── Bi.pot │ │ └── Conquest_ion_input │ ├── Br │ │ ├── Br.in │ │ ├── Br.pot │ │ └── Conquest_ion_input │ ├── C │ │ ├── C.in │ │ ├── C.pot │ │ └── Conquest_ion_input │ ├── Ca │ │ ├── Ca.in │ │ ├── Ca.pot │ │ ├── Conquest_ion_input │ │ └── Conquest_ion_input_basic │ ├── Cd │ │ ├── Cd.in │ │ ├── Cd.pot │ │ └── Conquest_ion_input │ ├── Cl │ │ ├── Cl.in │ │ ├── Cl.pot │ │ └── Conquest_ion_input │ ├── Co │ │ ├── Co.in │ │ ├── Co.pot │ │ └── Conquest_ion_input │ ├── Cr │ │ ├── Conquest_ion_input │ │ ├── Cr.in │ │ └── Cr.pot │ ├── Cs │ │ ├── Conquest_ion_input │ │ ├── Conquest_ion_input_basic │ │ ├── Cs.in │ │ └── Cs.pot │ ├── Cu │ │ ├── Conquest_ion_input │ │ ├── Cu.in │ │ └── Cu.pot │ ├── F │ │ ├── Conquest_ion_input │ │ ├── F.in │ │ └── F.pot │ ├── Fe │ │ ├── Conquest_ion_input │ │ ├── Fe.in │ │ └── Fe.pot │ ├── Ga │ │ ├── Conquest_ion_input │ │ ├── Ga.in │ │ └── Ga.pot │ ├── Ge │ │ ├── Conquest_ion_input │ │ ├── Ge.in │ │ └── Ge.pot │ ├── H │ │ ├── Conquest_ion_input │ │ ├── H.in │ │ └── H.pot │ ├── He │ │ ├── Conquest_ion_input │ │ ├── He.in │ │ └── He.pot │ ├── Hf │ │ ├── Conquest_ion_input │ │ ├── Hf.in │ │ └── Hf.pot │ ├── Hg │ │ ├── Conquest_ion_input │ │ ├── Hg.in │ │ └── Hg.pot │ ├── I │ │ ├── Conquest_ion_input │ │ ├── I.in │ │ └── I.pot │ ├── In │ │ ├── Conquest_ion_input │ │ ├── In.in │ │ └── In.pot │ ├── Ir │ │ ├── Conquest_ion_input │ │ ├── Ir.in │ │ └── Ir.pot │ ├── K │ │ ├── Conquest_ion_input │ │ ├── Conquest_ion_input_basic │ │ ├── K.in │ │ └── K.pot │ ├── Kr │ │ ├── Conquest_ion_input │ │ ├── Kr.in │ │ └── Kr.pot │ ├── Li │ │ ├── Conquest_ion_input │ │ ├── Li.in │ │ └── Li.pot │ ├── Mg │ │ ├── Conquest_ion_input │ │ ├── Mg.in │ │ └── Mg.pot │ ├── Mn │ │ ├── Conquest_ion_input │ │ ├── Mn.in │ │ └── Mn.pot │ ├── Mo │ │ ├── Conquest_ion_input │ │ ├── Mo.in │ │ └── Mo.pot │ ├── N │ │ ├── Conquest_ion_input │ │ ├── N.in │ │ └── N.pot │ ├── Na │ │ ├── Conquest_ion_input │ │ ├── Na.in │ │ └── Na.pot │ ├── Nb │ │ ├── Conquest_ion_input │ │ ├── Nb.in │ │ └── Nb.pot │ ├── Ne │ │ ├── Conquest_ion_input │ │ ├── Ne.in │ │ └── Ne.pot │ ├── Ni │ │ ├── Conquest_ion_input │ │ ├── Ni.in │ │ └── Ni.pot │ ├── O │ │ ├── Conquest_ion_input │ │ ├── O.in │ │ └── O.pot │ ├── Os │ │ ├── Conquest_ion_input │ │ ├── Os.in │ │ └── Os.pot │ ├── P │ │ ├── Conquest_ion_input │ │ ├── P.in │ │ └── P.pot │ ├── Pb │ │ ├── Conquest_ion_input │ │ ├── Pb.in │ │ └── Pb.pot │ ├── Pd │ │ ├── Conquest_ion_input │ │ ├── Pd.in │ │ ├── Pd.pot │ │ └── README.md │ ├── Po │ │ ├── Conquest_ion_input │ │ ├── Po.in │ │ └── Po.pot │ ├── Pt │ │ ├── Conquest_ion_input │ │ ├── Pt.in │ │ └── Pt.pot │ ├── Rb │ │ ├── Conquest_ion_input │ │ ├── Conquest_ion_input_basic │ │ ├── Rb.in │ │ └── Rb.pot │ ├── Re │ │ ├── Conquest_ion_input │ │ ├── Re.in │ │ └── Re.pot │ ├── Rh │ │ ├── Conquest_ion_input │ │ ├── Rh.in │ │ └── Rh.pot │ ├── Rn │ │ ├── Conquest_ion_input │ │ ├── Rn.in │ │ └── Rn.pot │ ├── Ru │ │ ├── Conquest_ion_input │ │ ├── Ru.in │ │ └── Ru.pot │ ├── S │ │ ├── Conquest_ion_input │ │ ├── S.in │ │ └── S.pot │ ├── Sb │ │ ├── Conquest_ion_input │ │ ├── Sb.in │ │ └── Sb.pot │ ├── Sc │ │ ├── Conquest_ion_input │ │ ├── Sc.in │ │ └── Sc.pot │ ├── Se │ │ ├── Conquest_ion_input │ │ ├── Se.in │ │ └── Se.pot │ ├── Si │ │ ├── Conquest_ion_input │ │ ├── Si.in │ │ └── Si.pot │ ├── Sn │ │ ├── Conquest_ion_input │ │ ├── Sn.in │ │ └── Sn.pot │ ├── Sr │ │ ├── Conquest_ion_input │ │ ├── Conquest_ion_input_basic │ │ ├── Sr.in │ │ └── Sr.pot │ ├── Ta │ │ ├── Conquest_ion_input │ │ ├── Ta.in │ │ └── Ta.pot │ ├── Tc │ │ ├── Conquest_ion_input │ │ ├── Tc.in │ │ └── Tc.pot │ ├── Te │ │ ├── Conquest_ion_input │ │ ├── Te.in │ │ └── Te.pot │ ├── Ti │ │ ├── Conquest_ion_input │ │ ├── Ti.in │ │ └── Ti.pot │ ├── Tl │ │ ├── Conquest_ion_input │ │ ├── Tl.in │ │ └── Tl.pot │ ├── V │ │ ├── Conquest_ion_input │ │ ├── V.in │ │ └── V.pot │ ├── W │ │ ├── Conquest_ion_input │ │ ├── W.in │ │ └── W.pot │ ├── Xe │ │ ├── Conquest_ion_input │ │ ├── Xe.in │ │ └── Xe.pot │ ├── Y │ │ ├── Conquest_ion_input │ │ ├── Y.in │ │ └── Y.pot │ ├── Zn │ │ ├── Conquest_ion_input │ │ ├── Zn.in │ │ └── Zn.pot │ ├── Zr │ │ ├── Conquest_ion_input │ │ ├── Zr.in │ │ └── Zr.pot │ └── test_default_PAOs.sh ├── PBE │ ├── Ag │ │ ├── Ag.in │ │ ├── Ag.pot │ │ └── Conquest_ion_input │ ├── Al │ │ ├── Al.in │ │ ├── Al.pot │ │ └── Conquest_ion_input │ ├── Ar │ │ ├── Ar.in │ │ ├── Ar.pot │ │ └── Conquest_ion_input │ ├── As │ │ ├── As.in │ │ ├── As.pot │ │ └── Conquest_ion_input │ ├── Au │ │ ├── Au.in │ │ ├── Au.pot │ │ └── Conquest_ion_input │ ├── B │ │ ├── B.in │ │ ├── B.pot │ │ └── Conquest_ion_input │ ├── Ba │ │ ├── Ba.in │ │ ├── Ba.pot │ │ ├── Conquest_ion_input │ │ └── Conquest_ion_input_basic │ ├── Be │ │ ├── Be.in │ │ ├── Be.pot │ │ └── Conquest_ion_input │ ├── Bi │ │ ├── Bi.in │ │ ├── Bi.pot │ │ └── Conquest_ion_input │ ├── Br │ │ ├── Br.in │ │ ├── Br.pot │ │ └── Conquest_ion_input │ ├── C │ │ ├── C.in │ │ ├── C.pot │ │ └── Conquest_ion_input │ ├── Ca │ │ ├── Ca.in │ │ ├── Ca.pot │ │ ├── Conquest_ion_input │ │ └── Conquest_ion_input_basic │ ├── Cd │ │ ├── Cd.in │ │ ├── Cd.pot │ │ └── Conquest_ion_input │ ├── Cl │ │ ├── Cl.in │ │ ├── Cl.pot │ │ └── Conquest_ion_input │ ├── Co │ │ ├── Co.in │ │ ├── Co.pot │ │ └── Conquest_ion_input │ ├── Cr │ │ ├── Conquest_ion_input │ │ ├── Cr.in │ │ └── Cr.pot │ ├── Cs │ │ ├── Conquest_ion_input │ │ ├── Conquest_ion_input_basic │ │ ├── Cs.in │ │ └── Cs.pot │ ├── Cu │ │ ├── Conquest_ion_input │ │ ├── Cu.in │ │ └── Cu.pot │ ├── F │ │ ├── Conquest_ion_input │ │ ├── F.in │ │ └── F.pot │ ├── Fe │ │ ├── Conquest_ion_input │ │ ├── Fe.in │ │ └── Fe.pot │ ├── Ga │ │ ├── Conquest_ion_input │ │ ├── Ga.in │ │ └── Ga.pot │ ├── Ge │ │ ├── Conquest_ion_input │ │ ├── Ge.in │ │ └── Ge.pot │ ├── H │ │ ├── Conquest_ion_input │ │ ├── H.in │ │ └── H.pot │ ├── He │ │ ├── Conquest_ion_input │ │ ├── He.in │ │ └── He.pot │ ├── Hf │ │ ├── Conquest_ion_input │ │ ├── Hf.in │ │ └── Hf.pot │ ├── Hg │ │ ├── Conquest_ion_input │ │ ├── Hg.in │ │ └── Hg.pot │ ├── I │ │ ├── Conquest_ion_input │ │ ├── I.in │ │ └── I.pot │ ├── In │ │ ├── Conquest_ion_input │ │ ├── In.in │ │ └── In.pot │ ├── Ir │ │ ├── Conquest_ion_input │ │ ├── Ir.in │ │ └── Ir.pot │ ├── K │ │ ├── Conquest_ion_input │ │ ├── Conquest_ion_input_basic │ │ ├── K.in │ │ └── K.pot │ ├── Kr │ │ ├── Conquest_ion_input │ │ ├── Kr.in │ │ └── Kr.pot │ ├── La │ │ ├── Conquest_ion_input │ │ ├── La.in │ │ └── La.pot │ ├── Li │ │ ├── Conquest_ion_input │ │ ├── Li.in │ │ └── Li.pot │ ├── Lu │ │ ├── Conquest_ion_input │ │ ├── Lu.in │ │ └── Lu.pot │ ├── Mg │ │ ├── Conquest_ion_input │ │ ├── Mg.in │ │ └── Mg.pot │ ├── Mn │ │ ├── Conquest_ion_input │ │ ├── Mn.in │ │ └── Mn.pot │ ├── Mo │ │ ├── Conquest_ion_input │ │ ├── Mo.in │ │ └── Mo.pot │ ├── N │ │ ├── Conquest_ion_input │ │ ├── N.in │ │ └── N.pot │ ├── Na │ │ ├── Conquest_ion_input │ │ ├── Na.in │ │ └── Na.pot │ ├── Nb │ │ ├── Conquest_ion_input │ │ ├── Nb.in │ │ └── Nb.pot │ ├── Ne │ │ ├── Conquest_ion_input │ │ ├── Ne.in │ │ └── Ne.pot │ ├── Ni │ │ ├── Conquest_ion_input │ │ ├── Ni.in │ │ └── Ni.pot │ ├── O │ │ ├── Conquest_ion_input │ │ ├── O.in │ │ └── O.pot │ ├── Os │ │ ├── Conquest_ion_input │ │ ├── Os.in │ │ └── Os.pot │ ├── P │ │ ├── Conquest_ion_input │ │ ├── P.in │ │ └── P.pot │ ├── Pb │ │ ├── Conquest_ion_input │ │ ├── Pb.in │ │ └── Pb.pot │ ├── Pd │ │ ├── Conquest_ion_input │ │ ├── Pd.in │ │ ├── Pd.pot │ │ └── README.md │ ├── Po │ │ ├── Conquest_ion_input │ │ ├── Po.in │ │ └── Po.pot │ ├── Pt │ │ ├── Conquest_ion_input │ │ ├── Pt.in │ │ └── Pt.pot │ ├── Rb │ │ ├── Conquest_ion_input │ │ ├── Conquest_ion_input_basic │ │ ├── Rb.in │ │ └── Rb.pot │ ├── Re │ │ ├── Conquest_ion_input │ │ ├── Re.in │ │ └── Re.pot │ ├── Rh │ │ ├── Conquest_ion_input │ │ ├── Rh.in │ │ └── Rh.pot │ ├── Rn │ │ ├── Conquest_ion_input │ │ ├── Rn.in │ │ └── Rn.pot │ ├── Ru │ │ ├── Conquest_ion_input │ │ ├── Ru.in │ │ └── Ru.pot │ ├── S │ │ ├── Conquest_ion_input │ │ ├── S.in │ │ └── S.pot │ ├── Sb │ │ ├── Conquest_ion_input │ │ ├── Sb.in │ │ └── Sb.pot │ ├── Sc │ │ ├── Conquest_ion_input │ │ ├── Sc.in │ │ └── Sc.pot │ ├── Se │ │ ├── Conquest_ion_input │ │ ├── Se.in │ │ └── Se.pot │ ├── Si │ │ ├── Conquest_ion_input │ │ ├── Si.in │ │ └── Si.pot │ ├── Sn │ │ ├── Conquest_ion_input │ │ ├── Sn.in │ │ └── Sn.pot │ ├── Sr │ │ ├── Conquest_ion_input │ │ ├── Conquest_ion_input_basic │ │ ├── Sr.in │ │ └── Sr.pot │ ├── Ta │ │ ├── Conquest_ion_input │ │ ├── Ta.in │ │ └── Ta.pot │ ├── Tc │ │ ├── Conquest_ion_input │ │ ├── Tc.in │ │ └── Tc.pot │ ├── Te │ │ ├── Conquest_ion_input │ │ ├── Te.in │ │ └── Te.pot │ ├── Ti │ │ ├── Conquest_ion_input │ │ ├── Ti.in │ │ └── Ti.pot │ ├── Tl │ │ ├── Conquest_ion_input │ │ ├── Tl.in │ │ └── Tl.pot │ ├── V │ │ ├── Conquest_ion_input │ │ ├── V.in │ │ └── V.pot │ ├── W │ │ ├── Conquest_ion_input │ │ ├── W.in │ │ └── W.pot │ ├── Xe │ │ ├── Conquest_ion_input │ │ ├── Xe.in │ │ └── Xe.pot │ ├── Y │ │ ├── Conquest_ion_input │ │ ├── Y.in │ │ └── Y.pot │ ├── Zn │ │ ├── Conquest_ion_input │ │ ├── Zn.in │ │ └── Zn.pot │ ├── Zr │ │ ├── Conquest_ion_input │ │ ├── Zr.in │ │ └── Zr.pot │ └── test_default_PAOs.sh ├── PBEsol │ ├── Ag │ │ ├── Ag.in │ │ ├── Ag.pot │ │ └── Conquest_ion_input │ ├── Al │ │ ├── Al.in │ │ ├── Al.pot │ │ └── Conquest_ion_input │ ├── Ar │ │ ├── Ar.in │ │ ├── Ar.pot │ │ └── Conquest_ion_input │ ├── As │ │ ├── As.in │ │ ├── As.pot │ │ └── Conquest_ion_input │ ├── Au │ │ ├── Au.in │ │ ├── Au.pot │ │ └── Conquest_ion_input │ ├── B │ │ ├── B.in │ │ ├── B.pot │ │ └── Conquest_ion_input │ ├── Ba │ │ ├── Ba.in │ │ ├── Ba.pot │ │ ├── Conquest_ion_input │ │ └── Conquest_ion_input_basic │ ├── Be │ │ ├── Be.in │ │ ├── Be.pot │ │ └── Conquest_ion_input │ ├── Bi │ │ ├── Bi.in │ │ ├── Bi.pot │ │ └── Conquest_ion_input │ ├── Br │ │ ├── Br.in │ │ ├── Br.pot │ │ └── Conquest_ion_input │ ├── C │ │ ├── C.in │ │ ├── C.pot │ │ └── Conquest_ion_input │ ├── Ca │ │ ├── Ca.in │ │ ├── Ca.pot │ │ ├── Conquest_ion_input │ │ └── Conquest_ion_input_basic │ ├── Cd │ │ ├── Cd.in │ │ ├── Cd.pot │ │ └── Conquest_ion_input │ ├── Cl │ │ ├── Cl.in │ │ ├── Cl.pot │ │ └── Conquest_ion_input │ ├── Co │ │ ├── Co.in │ │ ├── Co.pot │ │ └── Conquest_ion_input │ ├── Cr │ │ ├── Conquest_ion_input │ │ ├── Cr.in │ │ └── Cr.pot │ ├── Cs │ │ ├── Conquest_ion_input │ │ ├── Conquest_ion_input_basic │ │ ├── Cs.in │ │ └── Cs.pot │ ├── Cu │ │ ├── Conquest_ion_input │ │ ├── Cu.in │ │ └── Cu.pot │ ├── F │ │ ├── Conquest_ion_input │ │ ├── F.in │ │ └── F.pot │ ├── Fe │ │ ├── Conquest_ion_input │ │ ├── Fe.in │ │ └── Fe.pot │ ├── Ga │ │ ├── Conquest_ion_input │ │ ├── Ga.in │ │ └── Ga.pot │ ├── Ge │ │ ├── Conquest_ion_input │ │ ├── Ge.in │ │ └── Ge.pot │ ├── H │ │ ├── Conquest_ion_input │ │ ├── H.in │ │ └── H.pot │ ├── He │ │ ├── Conquest_ion_input │ │ ├── He.in │ │ └── He.pot │ ├── Hf │ │ ├── Conquest_ion_input │ │ ├── Hf.in │ │ └── Hf.pot │ ├── Hg │ │ ├── Conquest_ion_input │ │ ├── Hg.in │ │ └── Hg.pot │ ├── I │ │ ├── Conquest_ion_input │ │ ├── I.in │ │ └── I.pot │ ├── In │ │ ├── Conquest_ion_input │ │ ├── In.in │ │ └── In.pot │ ├── Ir │ │ ├── Conquest_ion_input │ │ ├── Ir.in │ │ └── Ir.pot │ ├── K │ │ ├── Conquest_ion_input │ │ ├── Conquest_ion_input_basic │ │ ├── K.in │ │ └── K.pot │ ├── Kr │ │ ├── Conquest_ion_input │ │ ├── Kr.in │ │ └── Kr.pot │ ├── La │ │ ├── Conquest_ion_input │ │ ├── La.in │ │ └── La.pot │ ├── Li │ │ ├── Conquest_ion_input │ │ ├── Li.in │ │ └── Li.pot │ ├── Lu │ │ ├── Conquest_ion_input │ │ ├── Lu.in │ │ └── Lu.pot │ ├── Mg │ │ ├── Conquest_ion_input │ │ ├── Mg.in │ │ └── Mg.pot │ ├── Mn │ │ ├── Conquest_ion_input │ │ ├── Mn.in │ │ └── Mn.pot │ ├── Mo │ │ ├── Conquest_ion_input │ │ ├── Mo.in │ │ └── Mo.pot │ ├── N │ │ ├── Conquest_ion_input │ │ ├── N.in │ │ └── N.pot │ ├── Na │ │ ├── Conquest_ion_input │ │ ├── Na.in │ │ └── Na.pot │ ├── Nb │ │ ├── Conquest_ion_input │ │ ├── Nb.in │ │ └── Nb.pot │ ├── Ne │ │ ├── Conquest_ion_input │ │ ├── Ne.in │ │ └── Ne.pot │ ├── Ni │ │ ├── Conquest_ion_input │ │ ├── Ni.in │ │ └── Ni.pot │ ├── O │ │ ├── Conquest_ion_input │ │ ├── O.in │ │ └── O.pot │ ├── Os │ │ ├── Conquest_ion_input │ │ ├── Os.in │ │ └── Os.pot │ ├── P │ │ ├── Conquest_ion_input │ │ ├── P.in │ │ └── P.pot │ ├── Pb │ │ ├── Conquest_ion_input │ │ ├── Pb.in │ │ └── Pb.pot │ ├── Pd │ │ ├── Conquest_ion_input │ │ ├── Pd.in │ │ ├── Pd.pot │ │ └── README.md │ ├── Po │ │ ├── Conquest_ion_input │ │ ├── Po.in │ │ └── Po.pot │ ├── Pt │ │ ├── Conquest_ion_input │ │ ├── Pt.in │ │ └── Pt.pot │ ├── Rb │ │ ├── Conquest_ion_input │ │ ├── Conquest_ion_input_basic │ │ ├── Rb.in │ │ └── Rb.pot │ ├── Re │ │ ├── Conquest_ion_input │ │ ├── Re.in │ │ └── Re.pot │ ├── Rh │ │ ├── Conquest_ion_input │ │ ├── Rh.in │ │ └── Rh.pot │ ├── Rn │ │ ├── Conquest_ion_input │ │ ├── Rn.in │ │ └── Rn.pot │ ├── Ru │ │ ├── Conquest_ion_input │ │ ├── Ru.in │ │ └── Ru.pot │ ├── S │ │ ├── Conquest_ion_input │ │ ├── S.in │ │ └── S.pot │ ├── Sb │ │ ├── Conquest_ion_input │ │ ├── Sb.in │ │ └── Sb.pot │ ├── Sc │ │ ├── Conquest_ion_input │ │ ├── Sc.in │ │ └── Sc.pot │ ├── Se │ │ ├── Conquest_ion_input │ │ ├── Se.in │ │ └── Se.pot │ ├── Si │ │ ├── Conquest_ion_input │ │ ├── Si.in │ │ └── Si.pot │ ├── Sn │ │ ├── Conquest_ion_input │ │ ├── Sn.in │ │ └── Sn.pot │ ├── Sr │ │ ├── Conquest_ion_input │ │ ├── Conquest_ion_input_basic │ │ ├── Sr.in │ │ └── Sr.pot │ ├── Ta │ │ ├── Conquest_ion_input │ │ ├── Ta.in │ │ └── Ta.pot │ ├── Tc │ │ ├── Conquest_ion_input │ │ ├── Tc.in │ │ └── Tc.pot │ ├── Te │ │ ├── Conquest_ion_input │ │ ├── Te.in │ │ └── Te.pot │ ├── Ti │ │ ├── Conquest_ion_input │ │ ├── Ti.in │ │ └── Ti.pot │ ├── Tl │ │ ├── Conquest_ion_input │ │ ├── Tl.in │ │ └── Tl.pot │ ├── V │ │ ├── Conquest_ion_input │ │ ├── V.in │ │ └── V.pot │ ├── W │ │ ├── Conquest_ion_input │ │ ├── W.in │ │ └── W.pot │ ├── Xe │ │ ├── Conquest_ion_input │ │ ├── Xe.in │ │ └── Xe.pot │ ├── Y │ │ ├── Conquest_ion_input │ │ ├── Y.in │ │ └── Y.pot │ ├── Zn │ │ ├── Conquest_ion_input │ │ ├── Zn.in │ │ └── Zn.pot │ ├── Zr │ │ ├── Conquest_ion_input │ │ ├── Zr.in │ │ └── Zr.pot │ └── test_default_PAOs.sh └── README.md ├── src ├── .gitignore ├── DFT_D2_module.f90 ├── DMMinModule.f90 ├── DiagModule.f90 ├── DiagModuleDUMMY.f90 ├── H_matrix_module.f90 ├── Hilbert3D.f90 ├── Integrators_module.f90 ├── Makefile ├── Makefile.Doc ├── McWeeny.f90 ├── PAO_grid_transform_module.f90 ├── PosTan_module.f90 ├── Pulay.f90 ├── README.md ├── S_matrix_module.f90 ├── ScalapackFormat.f90 ├── SelfCon_module.f90 ├── UpdateInfo_module.f90 ├── UpdateMember_module.f90 ├── XC_CQ_module.f90 ├── XC_LibXC_v4_module.f90 ├── XC_LibXC_v5_module.f90 ├── XLBOMD_module.f90 ├── atom_dispenser_module.f90 ├── atomic_density.f90 ├── atoms.module.f90 ├── auxiliary_types.f90 ├── basic_types.f90 ├── biblio_module.f90 ├── blip_gradient.module.f90 ├── blip_grid_transform_module.f90 ├── blip_minimisation.module.f90 ├── blip_module.f90 ├── blip_pao_values.f90 ├── block_module.f90 ├── bucket_module.f90 ├── build_PAO_matrices.module.f90 ├── calc_matrix_elements_module.f90 ├── cdft_data_module.f90 ├── cdft_module.f90 ├── comm.obj ├── comm_array_module.f90 ├── comms_module.f90 ├── constraint_module.f90 ├── construct_module.f90 ├── control.f90 ├── cover_module.f90 ├── datatypes_module.f90 ├── density_module.f90 ├── deps.obj ├── dimens_module.f90 ├── energy.obj ├── energy_module.f90 ├── exx.obj ├── exx_erigto.f90 ├── exx_evalgto.f90 ├── exx_evalpao.f90 ├── exx_io.f90 ├── exx_kernel_default.f90 ├── exx_memory.f90 ├── exx_module.f90 ├── exx_poisson.f90 ├── exx_types.f90 ├── fft_ffte.f90 ├── fft_fftw3.f90 ├── fft_gpfa.f90 ├── fft_module.f90 ├── force_module.f90 ├── forces.obj ├── functions_module.f90 ├── functions_on_grid_module.f90 ├── generic_blas.f90 ├── generic_comms.f90 ├── global_module.f90 ├── grid_index.module.f90 ├── group_module.f90 ├── gto_format.f90 ├── hartree.f90 ├── initial_read_module.f90 ├── initialisation_module.f90 ├── input_module.f90 ├── io_module.f90 ├── ion_electrostatic_module.f90 ├── ionic_data.f90 ├── ionics.obj ├── logicals_module.f90 ├── main.f90 ├── makedeps ├── matrix.obj ├── matrix_comms_module.f90 ├── matrix_data_module.f90 ├── matrix_elements_module.f90 ├── matrix_module.f90 ├── maxima_module.f90 ├── md_control_module.f90 ├── md_misc_module.f90 ├── md_model_module.f90 ├── memory_module.f90 ├── minimise.f90 ├── module_template.f90 ├── move_atoms.module.f90 ├── mpi.f90 ├── mult_init_module.f90 ├── mult_module.f90 ├── multiply_kernel_default.f90 ├── multiply_kernel_gemm.f90 ├── multiply_kernel_ompDoii.f90 ├── multiply_kernel_ompDoik.f90 ├── multiply_kernel_ompDoji.f90 ├── multiply_kernel_ompDojk.f90 ├── multiply_kernel_ompGemm.f90 ├── multiply_kernel_ompGemm_m.f90 ├── multiply_kernel_ompTsk.f90 ├── multiply_module.f90 ├── multisiteSF_module.f90 ├── naba_blk_module.f90 ├── nlpf2blip.f90 ├── numbers_module.f90 ├── odd.obj ├── ol_ang_coeff_subs.f90 ├── ol_bessel_transforms.f90 ├── ol_int_datatypes.module.f90 ├── ol_rad_table_subs.f90 ├── omp_module.f90 ├── omp_moduleDUMMY.f90 ├── overlap.obj ├── pao2blip.f90 ├── pao2blip.obj ├── pao_array_utility_module.f90 ├── pao_format.f90 ├── pao_minimisation.module.f90 ├── periodic_table_module.f90 ├── polarisation_module.f90 ├── potential_module.f90 ├── primary_module.f90 ├── pseudo_tm.obj ├── pseudo_tm_info.f90 ├── pseudo_tm_module.f90 ├── pseudopotential.module.f90 ├── pseudopotential_common.f90 ├── read_gto_info.f90 ├── read_pao_info.f90 ├── read_support_spec.f90 ├── references.f90 ├── rng_module.f90 ├── set_blipgrid_module.f90 ├── set_bucket_module.f90 ├── setgrid_new.obj ├── sfc_partitions_module.f90 ├── species_module.f90 ├── splines_module.f90 ├── store_matrix_module.f90 ├── support_spec_format.f90 ├── symmetry.f90 ├── system │ ├── system.archer2.make │ ├── system.cosma.make │ ├── system.example.make │ ├── system.gha.make │ ├── system.kathleen.make │ ├── system.mac.make │ ├── system.myriad.make │ ├── system.ubuntu.make │ └── system.young.make ├── templateFun ├── templateMeth ├── templateMod ├── templateType ├── templateVar ├── test_force_module.f90 ├── timer_module.f90 ├── timer_stdclocks_module.f90 ├── trans_module.f90 ├── units.module.f90 ├── utilities │ ├── frame.py │ ├── md_analysis.py │ └── md_tools.py ├── vdWDFT_module.f90 ├── vdWMesh_module.f90 └── verstr.f90 ├── testsuite ├── .gitignore ├── README.md ├── run_conquest_tests.sh ├── test_001_bulk_Si_1proc_Diag │ ├── Conquest_input │ ├── Conquest_out.ref │ ├── Si.ion │ └── coords.dat ├── test_002_bulk_Si_1proc_OrderN │ ├── Conquest_input │ ├── Conquest_out.ref │ ├── Si.ion │ └── coords.dat ├── test_003_bulk_BTO_polarisation │ ├── BTO222_Ba_dz.in │ ├── BTO_Ba_dz.in │ ├── Ba.ion │ ├── Conquest_input │ ├── Conquest_input_AltRealistic │ ├── Conquest_out.ref │ ├── Conquest_out.ref_AltRealistic │ ├── O.ion │ ├── README.md │ └── Ti.ion ├── test_004_isol_C2H4_4proc_PBE0CRI │ ├── C_PBE_SZP_CQ.ion │ ├── Conquest_coord │ ├── Conquest_input │ ├── Conquest_out.ref │ └── H_PBE_SZ_CQ.ion ├── test_005_isol_C2H4_4proc_PBE0GTO │ ├── C.gto │ ├── C_PBE_SZP_CQ.ion │ ├── Conquest_coord │ ├── Conquest_input │ ├── Conquest_out.ref │ ├── H.gto │ └── H_PBE_SZ_CQ.ion ├── test_006_isol_C2H4_4proc_PBE0ERI │ ├── C_PBE_SZP_CQ.ion │ ├── Conquest_coord │ ├── Conquest_input │ ├── Conquest_out.ref │ └── H_PBE_SZ_CQ.ion ├── test_007_isol_CH_spinpol_1proc_PBE0CRI │ ├── C_PBE_SZP_CQ.ion │ ├── Conquest_coord │ ├── Conquest_input │ ├── Conquest_out.ref │ └── H_PBE_SZ_CQ.ion └── test_check_output.py └── tools ├── BasisGeneration ├── .gitignore ├── MakeIonFile.f90 ├── Makefile ├── README.md ├── datatypes.module.f90 ├── dimens_local_module.f90 ├── functions_module.f90 ├── generic_comms.f90 ├── global_module.f90 ├── input_module.f90 ├── makedeps ├── memory_module.f90 ├── mesh_module.f90 ├── numbers.module.f90 ├── pao_format.f90 ├── periodic_table_module.f90 ├── pseudo_atom_info_module.f90 ├── pseudo_tm_info.f90 ├── pseudopotential_common.f90 ├── radial_xc_CQ_module.f90 ├── radial_xc_LibXC_v2_module.f90 ├── radial_xc_LibXC_v3_module.f90 ├── radial_xc_LibXC_v4_module.f90 ├── radial_xc_LibXC_v5_module.f90 ├── read_module.f90 ├── schro_module.f90 ├── species_module.f90 ├── spline_module.f90 ├── system.make ├── timer_module.f90 ├── timer_stdclocks_module.f90 ├── units.module.f90 ├── verstr.f90 └── write_module.f90 ├── Conquest_ONCVPSP_output.patch ├── PostProcessing ├── .gitignore ├── Makefile ├── PostProcessCQ.f90 ├── README.md ├── basic_types.f90 ├── block_module.f90 ├── construct_module.f90 ├── cover_module.f90 ├── datatypes_module.f90 ├── 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