diff --git a/.gitignore b/.gitignore index 6a6ec66..ad4ffe6 100644 --- a/.gitignore +++ b/.gitignore @@ -17,6 +17,8 @@ build* .xlsx .csv bkp/ +.so +.pyc #editor backups *~ diff --git a/ci/reference_output/ch4.def2-tzvp.ccsd_t.json b/ci/reference_output/ch4.def2-tzvp.ccsd_t.json new file mode 100644 index 0000000..25332f6 --- /dev/null +++ b/ci/reference_output/ch4.def2-tzvp.ccsd_t.json @@ -0,0 +1,482 @@ +{ + "output": { + "SCF": { + "nucl_rep_energy": 13.472035561781432, + "iter": { + "1": { + "energy": -39.78000165113272, + "e_diff": -39.78000165113272, + "rmsd": 0.02193397313041111, + "ediis": 0.4471803519047987, + "performance": { + "total_time": 0.086261948 + } + }, + "2": { + "energy": -39.80634858187844, + "e_diff": -0.026346930745717145, + "rmsd": 0.06278834884752466, + "ediis": 0.09172696411617053, + "performance": { + "total_time": 0.086106726 + } + }, + "3": { + "energy": -39.816750344378576, + "e_diff": -0.010401762500137579, + "rmsd": 0.03750434523671837, + "ediis": 0.009684123990589506, + "performance": { + "total_time": 0.085411223 + } + }, + "4": { + "energy": -39.81907031416348, + "e_diff": -0.0023199697849065615, + "rmsd": 0.019860072412296276, + "ediis": 0.00503039928674213, + "performance": { + "total_time": 0.086989706 + } + }, + "5": { + "energy": -39.82075517366077, + "e_diff": -0.0016848594972884712, + "rmsd": 0.0070998546186938315, + "ediis": 0.0045575024333035655, + "performance": { + "total_time": 0.088940816 + } + }, + "6": { + "energy": -39.8213381924324, + "e_diff": -0.000583018771628474, + "rmsd": 0.03682787093635308, + "ediis": 0.004456946038575628, + "performance": { + "total_time": 0.089715841 + } + }, + "7": { + "energy": -39.82412250312051, + "e_diff": -0.002784310688113578, + "rmsd": 0.09869598299881037, + "ediis": 0.004162349513251259, + "performance": { + "total_time": 0.091290472 + } + }, + "8": { + "energy": -39.82923014424948, + "e_diff": -0.005107641128965668, + "rmsd": 0.06929904650871897, + "ediis": 0.0015063884509263887, + "performance": { + "total_time": 0.092579313 + } + }, + "9": { + "energy": -39.8270135484935, + "e_diff": 0.002216595755982098, + "rmsd": 0.0725653423915182, + "ediis": 0.003230936331766579, + "performance": { + "total_time": 0.095506887 + } + }, + "10": { + "energy": -39.829860184503225, + "e_diff": -0.0028466360097283427, + "rmsd": 0.006286341598089594, + "ediis": 0.00018681071133804823, + "performance": { + "total_time": 0.149880221 + } + }, + "11": { + "energy": -39.82994038597675, + "e_diff": -8.020147352283402e-05, + "rmsd": 0.007775366586613102, + "ediis": 4.497737308036637e-05, + "performance": { + "total_time": 0.098199912 + } + }, + "12": { + "energy": -39.829939248668964, + "e_diff": 1.1373077839493817e-06, + "rmsd": 0.004276268763310456, + "ediis": 8.060781993256632e-05, + "performance": { + "total_time": 0.10063284 + } + }, + "13": { + "energy": -39.829958064217415, + "e_diff": -1.8815548450845654e-05, + "rmsd": 0.0006335609834248052, + "ediis": 1.0698025822571723e-05, + "performance": { + "total_time": 0.103590711 + } + }, + "14": { + "energy": -39.82996020622795, + "e_diff": -2.142010536942962e-06, + "rmsd": 0.00034943289830010487, + "ediis": 1.148417001531331e-06, + "performance": { + "total_time": 0.10710596 + } + }, + "15": { + "energy": -39.82996036360369, + "e_diff": -1.5737573733076715e-07, + "rmsd": 0.0005970758968459866, + "ediis": 8.214823398636725e-08, + "performance": { + "total_time": 0.110419943 + } + }, + "16": { + "energy": -39.82996035617712, + "e_diff": 7.426571357882494e-09, + "rmsd": 4.8178649851293544e-05, + "ediis": 2.9145149751272467e-07, + "performance": { + "total_time": 0.114108843 + } + }, + "17": { + "energy": -39.829960387516024, + "e_diff": -3.133890658091332e-08, + "rmsd": 0.000301480630511806, + "ediis": 1.115367282194158e-07, + "performance": { + "total_time": 0.118792162 + } + }, + "18": { + "energy": -39.829960425355836, + "e_diff": -3.7839811284356983e-08, + "rmsd": 1.5042143921763126e-05, + "ediis": 2.2237104045622263e-08, + "performance": { + "total_time": 0.122610366 + } + }, + "19": { + "energy": -39.82996042946959, + "e_diff": -4.1137511175293184e-09, + "rmsd": 6.50683905980571e-05, + "ediis": 5.547975560401441e-09, + "performance": { + "total_time": 0.127463287 + } + }, + "20": { + "energy": -39.82996043093048, + "e_diff": -1.4608900755774812e-09, + "rmsd": 1.587921491541395e-05, + "ediis": 3.9182795666686635e-09, + "performance": { + "total_time": 0.132816786 + } + }, + "21": { + "energy": -39.82996043165377, + "e_diff": -7.232898724396364e-10, + "rmsd": 1.222871872283094e-05, + "ediis": 2.2387999903822522e-10, + "performance": { + "total_time": 0.13975305 + } + }, + "22": { + "energy": -39.82996043171905, + "e_diff": -6.5284666561638e-11, + "rmsd": 3.6069522611609298e-06, + "ediis": 6.050900163085406e-12, + "performance": { + "total_time": 0.139924593 + } + }, + "23": { + "energy": -39.82996043172121, + "e_diff": -2.1600499167107046e-12, + "rmsd": 1.3895548469469397e-06, + "ediis": 8.830365664084564e-12, + "performance": { + "total_time": 0.139447648 + } + }, + "24": { + "energy": -39.82996043172342, + "e_diff": -2.2097879082139116e-12, + "rmsd": 5.326840996350966e-07, + "ediis": 1.643247645378724e-13, + "performance": { + "total_time": 0.139490844 + } + } + }, + "final_energy": -39.82996043172342, + "n_iterations": 24 + }, + "CD": { + "n_cholesky_vectors": 1136 + }, + "CCSD": { + "iter": { + "1": { + "residual": 0.6904058568345606, + "correlation": 0.0, + "performance": { + "total_time": 1.511118757 + } + }, + "2": { + "residual": 0.07242580072308981, + "correlation": -0.18093750205803885, + "performance": { + "total_time": 1.440678425 + } + }, + "3": { + "residual": 0.020734752358298067, + "correlation": -0.1981458747120811, + "performance": { + "total_time": 1.444534511 + } + }, + "4": { + "residual": 0.009587993331121309, + "correlation": -0.20293565464358804, + "performance": { + "total_time": 1.442197253 + } + }, + "5": { + "residual": 0.006147946731523183, + "correlation": -0.20439956592140032, + "performance": { + "total_time": 1.44203069 + } + }, + "6": { + "residual": 0.003944599912417581, + "correlation": -0.20588525374798305, + "performance": { + "total_time": 1.440791405 + } + }, + "7": { + "residual": 0.0031362482962560344, + "correlation": -0.205889804037326, + "performance": { + "total_time": 1.441375151 + } + }, + "8": { + "residual": 0.002647522847001609, + "correlation": -0.20596509125540396, + "performance": { + "total_time": 1.442138426 + } + }, + "9": { + "residual": 0.0022913716680889712, + "correlation": -0.20604689654078742, + "performance": { + "total_time": 1.439706838 + } + }, + "10": { + "residual": 0.0019885907988831217, + "correlation": -0.20612162478276502, + "performance": { + "total_time": 1.44140695 + } + }, + "11": { + "residual": 0.00035290779278420337, + "correlation": -0.20662741884508948, + "performance": { + "total_time": 1.444090924 + } + }, + "12": { + "residual": 0.00022767001462949192, + "correlation": -0.20662515652484664, + "performance": { + "total_time": 1.438725405 + } + }, + "13": { + "residual": 0.00017035409188587226, + "correlation": -0.20661374373854582, + "performance": { + "total_time": 1.441373381 + } + }, + "14": { + "residual": 0.00013277785334719615, + "correlation": -0.20660895670732435, + "performance": { + "total_time": 1.440041835 + } + }, + "15": { + "residual": 0.00010602226792050036, + "correlation": -0.20660663460172687, + "performance": { + "total_time": 1.439097361 + } + }, + "16": { + "residual": 3.330964043085935e-05, + "correlation": -0.20660884558906503, + "performance": { + "total_time": 1.443563903 + } + }, + "17": { + "residual": 2.584647313630126e-05, + "correlation": -0.20660818059844385, + "performance": { + "total_time": 1.442900677 + } + }, + "18": { + "residual": 2.0812637695724883e-05, + "correlation": -0.20660863708896712, + "performance": { + "total_time": 1.440103288 + } + }, + "19": { + "residual": 1.7942030551409498e-05, + "correlation": -0.20660932592311865, + "performance": { + "total_time": 1.441667695 + } + }, + "20": { + "residual": 1.5461034084421537e-05, + "correlation": -0.2066099406132136, + "performance": { + "total_time": 1.441504141 + } + }, + "21": { + "residual": 3.4856765232433166e-06, + "correlation": -0.20661381082779953, + "performance": { + "total_time": 1.442960306 + } + }, + "22": { + "residual": 2.41647226163311e-06, + "correlation": -0.2066137640659332, + "performance": { + "total_time": 1.440139337 + } + }, + "23": { + "residual": 1.8005547297941139e-06, + "correlation": -0.20661366671847142, + "performance": { + "total_time": 1.440594898 + } + }, + "24": { + "residual": 1.4351721424299948e-06, + "correlation": -0.20661363457814957, + "performance": { + "total_time": 1.44040864 + } + }, + "25": { + "residual": 1.1674543415324217e-06, + "correlation": -0.2066136252143234, + "performance": { + "total_time": 1.440023887 + } + }, + "26": { + "residual": 3.94289507228811e-07, + "correlation": -0.20661372406224324, + "performance": { + "total_time": 1.443113174 + } + } + }, + "n_iterations": 26, + "final_energy": { + "correlation": -0.20661372406224324, + "total": -40.036574155785665 + } + }, + "CCSD(T)": { + "[T]Energies": { + "correction": -0.006617888850443774, + "correlation": -0.21323161291268702, + "total": -40.04319204463611 + }, + "(T)Energies": { + "correction": -0.006370204537545722, + "correlation": -0.21298392859978896, + "total": -40.04294436032321 + }, + "performance": { + "total_time": 49.768268935, + "gflops": 0.7521297617340967, + "total_num_ops": 37432196256.0, + "load_imbalance": 1.5726888180633836e-07 + } + } + }, + "input": { + "molecule": { + "name": "ch4", + "basisset": "def2-tzvp", + "geometry_units": "angstrom" + }, + "SCF": { + "tol_int": 1e-28, + "tol_sch": 1e-16, + "tol_lindep": 1e-05, + "conve": 1e-07, + "convd": 1e-06, + "diis_hist": 20, + "AO_tilesize": 30, + "force_tilesize": "false", + "scf_type": "unrestricted", + "multiplicity": 3, + "lambdas": [], + "polvecs": [], + "omegas": [], + "volumes": [] + }, + "CD": { + "diagtol": 1e-12, + "itilesize": 1000, + "write_cv": false, + "write_vcount": 5000, + "max_cvecs_factor": 40 + }, + "CCSD": { + "threshold": 1e-06, + "tilesize": 40, + "ndiis": 5, + "readt": "false", + "writet": "false", + "ccsd_maxiter": 200, + "balance_tiles": "true" + }, + "CCSD_T": { + "skip_ccsd": false, + "ccsdt_tilesize": 28 + } + } +} diff --git a/ci/scripts/compare_results.py b/ci/scripts/compare_results.py index 8f081a5..df33603 100644 --- a/ci/scripts/compare_results.py +++ b/ci/scripts/compare_results.py @@ -43,7 +43,7 @@ def isclose(a, b, rel_tol=1e-09, abs_tol=0): ref_files = os.listdir(ref_res_path) cur_files = os.listdir(cur_res_path) -ref_notreq = ["ubiquitin_dgrtl","uracil.cc-pvdz.ccsd_t.json"] +ref_notreq = ["ubiquitin_dgrtl","uracil.cc-pvdz.ccsd_t.json","ch4.def2-tzvp.ccsd_t.json"] for rf in ref_notreq: if rf not in cur_files: ref_files.remove(rf) diff --git a/ci/scripts/run_ci b/ci/scripts/run_ci index cc69d61..5792b5e 100755 --- a/ci/scripts/run_ci +++ b/ci/scripts/run_ci @@ -32,10 +32,14 @@ echo "" export OMP_NUM_THREADS=1 +#QED-SCF +$MPIEXEC $EXE_PATH $CHEM_INP/h2o_qed.json + #CCSD $MPIEXEC $EXE_PATH $CHEM_INP/butanol2.json #CCSD_T $MPIEXEC $EXE_PATH $CHEM_INP/butanol2_pt.json +#$MPIEXEC $EXE_PATH $CHEM_INP/ch4.json #$MPIEXEC $EXE_PATH $CHEM_INP/uracil.json #DLPNO_CCSD diff --git a/exachem/cc/cc2/cd_cc2_cs.cpp b/exachem/cc/cc2/cd_cc2_cs.cpp index 31c1f60..cf5506f 100644 --- a/exachem/cc/cc2/cd_cc2_cs.cpp +++ b/exachem/cc/cc2/cd_cc2_cs.cpp @@ -306,14 +306,14 @@ std::tuple cc2_cs::cd_cc2_cs_driver( const int otiles = O.num_tiles(); const int vtiles = V.num_tiles(); const int oatiles = MO("occ_alpha").num_tiles(); - const int obtiles = MO("occ_beta").num_tiles(); + // const int obtiles = MO("occ_beta").num_tiles(); const int vatiles = MO("virt_alpha").num_tiles(); - const int vbtiles = MO("virt_beta").num_tiles(); + // const int vbtiles = MO("virt_beta").num_tiles(); o_alpha = {MO("occ"), range(oatiles)}; v_alpha = {MO("virt"), range(vatiles)}; - o_beta = {MO("occ"), range(obtiles, otiles)}; - v_beta = {MO("virt"), range(vbtiles, vtiles)}; + o_beta = {MO("occ"), range(oatiles, otiles)}; + v_beta = {MO("virt"), range(vatiles, vtiles)}; auto [p1_va, p2_va] = v_alpha.labels<2>("all"); auto [p1_vb, p2_vb] = v_beta.labels<2>("all"); diff --git a/exachem/cc/cc2/cd_cc2_os.cpp b/exachem/cc/cc2/cd_cc2_os.cpp index 54b0e30..543eac6 100644 --- a/exachem/cc/cc2/cd_cc2_os.cpp +++ b/exachem/cc/cc2/cd_cc2_os.cpp @@ -384,14 +384,14 @@ std::tuple cc2_os::cd_cc2_os_driver( const int otiles = O.num_tiles(); const int vtiles = V.num_tiles(); const int oatiles = MO("occ_alpha").num_tiles(); - const int obtiles = MO("occ_beta").num_tiles(); - const int vatiles = MO("virt_alpha").num_tiles(); - const int vbtiles = MO("virt_beta").num_tiles(); + // const int obtiles = MO("occ_beta").num_tiles(); + const int vatiles = MO("virt_alpha").num_tiles(); + // const int vbtiles = MO("virt_beta").num_tiles(); o_alpha_os = {MO("occ"), range(oatiles)}; v_alpha_os = {MO("virt"), range(vatiles)}; - o_beta_os = {MO("occ"), range(obtiles, otiles)}; - v_beta_os = {MO("virt"), range(vbtiles, vtiles)}; + o_beta_os = {MO("occ"), range(oatiles, otiles)}; + v_beta_os = {MO("virt"), range(vatiles, vtiles)}; auto [cind] = CI.labels<1>("all"); auto [p1_va, p2_va, p3_va, p4_va] = v_alpha_os.labels<4>("all"); diff --git a/exachem/cc/ccsd/ccsd_util.cpp b/exachem/cc/ccsd/ccsd_util.cpp index d6c756a..ed876ce 100644 --- a/exachem/cc/ccsd/ccsd_util.cpp +++ b/exachem/cc/ccsd/ccsd_util.cpp @@ -242,15 +242,15 @@ setupTensors_cs(ExecutionContext& ec, TiledIndexSpace& MO, Tensor d_f1, int n const int otiles = O.num_tiles(); const int vtiles = V.num_tiles(); const int oatiles = MO("occ_alpha").num_tiles(); - const int obtiles = MO("occ_beta").num_tiles(); + // const int obtiles = MO("occ_beta").num_tiles(); const int vatiles = MO("virt_alpha").num_tiles(); - const int vbtiles = MO("virt_beta").num_tiles(); + // const int vbtiles = MO("virt_beta").num_tiles(); TiledIndexSpace o_alpha, v_alpha, o_beta, v_beta; o_alpha = {MO("occ"), range(oatiles)}; v_alpha = {MO("virt"), range(vatiles)}; - o_beta = {MO("occ"), range(obtiles, otiles)}; - v_beta = {MO("virt"), range(vbtiles, vtiles)}; + o_beta = {MO("occ"), range(oatiles, otiles)}; + v_beta = {MO("virt"), range(vatiles, vtiles)}; std::vector p_evl_sorted = tamm::diagonal(d_f1); diff --git a/exachem/cc/ccsd/cd_ccsd_cs_ann.cpp b/exachem/cc/ccsd/cd_ccsd_cs_ann.cpp index 7399f0f..bb184c8 100644 --- a/exachem/cc/ccsd/cd_ccsd_cs_ann.cpp +++ b/exachem/cc/ccsd/cd_ccsd_cs_ann.cpp @@ -581,14 +581,14 @@ std::tuple cd_ccsd_cs_driver( const int otiles = O.num_tiles(); const int vtiles = V.num_tiles(); const int oatiles = MO("occ_alpha").num_tiles(); - const int obtiles = MO("occ_beta").num_tiles(); + // const int obtiles = MO("occ_beta").num_tiles(); const int vatiles = MO("virt_alpha").num_tiles(); - const int vbtiles = MO("virt_beta").num_tiles(); + // const int vbtiles = MO("virt_beta").num_tiles(); o_alpha = {MO("occ"), range(oatiles)}; v_alpha = {MO("virt"), range(vatiles)}; - o_beta = {MO("occ"), range(obtiles, otiles)}; - v_beta = {MO("virt"), range(vbtiles, vtiles)}; + o_beta = {MO("occ"), range(oatiles, otiles)}; + v_beta = {MO("virt"), range(vatiles, vtiles)}; auto [p1_va, p2_va] = v_alpha.labels<2>("all"); auto [p1_vb, p2_vb] = v_beta.labels<2>("all"); diff --git a/exachem/cc/ccsd/cd_ccsd_os_ann.cpp b/exachem/cc/ccsd/cd_ccsd_os_ann.cpp index 962f5a2..9c413b8 100644 --- a/exachem/cc/ccsd/cd_ccsd_os_ann.cpp +++ b/exachem/cc/ccsd/cd_ccsd_os_ann.cpp @@ -825,14 +825,14 @@ cd_ccsd_os_driver(SystemData& sys_data, ExecutionContext& ec, const TiledIndexSp const int otiles = O.num_tiles(); const int vtiles = V.num_tiles(); const int oatiles = MO("occ_alpha").num_tiles(); - const int obtiles = MO("occ_beta").num_tiles(); - const int vatiles = MO("virt_alpha").num_tiles(); - const int vbtiles = MO("virt_beta").num_tiles(); + // const int obtiles = MO("occ_beta").num_tiles(); + const int vatiles = MO("virt_alpha").num_tiles(); + // const int vbtiles = MO("virt_beta").num_tiles(); o_alpha_os = {MO("occ"), range(oatiles)}; v_alpha_os = {MO("virt"), range(vatiles)}; - o_beta_os = {MO("occ"), range(obtiles, otiles)}; - v_beta_os = {MO("virt"), range(vbtiles, vtiles)}; + o_beta_os = {MO("occ"), range(oatiles, otiles)}; + v_beta_os = {MO("virt"), range(vatiles, vtiles)}; auto [cind] = CI.labels<1>("all"); auto [p1_va, p2_va, p3_va, p4_va] = v_alpha_os.labels<4>("all"); diff --git a/exachem/cc/gfcc/gfccsd_driver.cpp b/exachem/cc/gfcc/gfccsd_driver.cpp index f347e17..d8db73b 100644 --- a/exachem/cc/gfcc/gfccsd_driver.cpp +++ b/exachem/cc/gfcc/gfccsd_driver.cpp @@ -206,16 +206,16 @@ void gfccsd_driver_ip_a( const int otiles = O.num_tiles(); const int vtiles = V.num_tiles(); const int oatiles = MO("occ_alpha").num_tiles(); - const int obtiles = MO("occ_beta").num_tiles(); + // const int obtiles = MO("occ_beta").num_tiles(); const int vatiles = MO("virt_alpha").num_tiles(); - const int vbtiles = MO("virt_beta").num_tiles(); + // const int vbtiles = MO("virt_beta").num_tiles(); TiledIndexSpace o_alpha, v_alpha, o_beta, v_beta; o_alpha = {MO("occ"), range(oatiles)}; v_alpha = {MO("virt"), range(vatiles)}; - o_beta = {MO("occ"), range(obtiles, otiles)}; - v_beta = {MO("virt"), range(vbtiles, vtiles)}; + o_beta = {MO("occ"), range(oatiles, otiles)}; + v_beta = {MO("virt"), range(vatiles, vtiles)}; auto [p1_va] = v_alpha.labels<1>("all"); auto [p1_vb] = v_beta.labels<1>("all"); @@ -956,14 +956,14 @@ void gfccsd_driver_ip_b( const int otiles = O.num_tiles(); const int vtiles = V.num_tiles(); const int oatiles = MO("occ_alpha").num_tiles(); - const int obtiles = MO("occ_beta").num_tiles(); + // const int obtiles = MO("occ_beta").num_tiles(); const int vatiles = MO("virt_alpha").num_tiles(); - const int vbtiles = MO("virt_beta").num_tiles(); + // const int vbtiles = MO("virt_beta").num_tiles(); o_alpha = {MO("occ"), range(oatiles)}; v_alpha = {MO("virt"), range(vatiles)}; - o_beta = {MO("occ"), range(obtiles, otiles)}; - v_beta = {MO("virt"), range(vbtiles, vtiles)}; + o_beta = {MO("occ"), range(oatiles, otiles)}; + v_beta = {MO("virt"), range(vatiles, vtiles)}; auto [p1_va] = v_alpha.labels<1>("all"); auto [p1_vb] = v_beta.labels<1>("all"); @@ -1459,14 +1459,14 @@ void gfccsd_driver_ea_a( const int otiles = O.num_tiles(); const int vtiles = V.num_tiles(); const int oatiles = MO("occ_alpha").num_tiles(); - const int obtiles = MO("occ_beta").num_tiles(); + // const int obtiles = MO("occ_beta").num_tiles(); const int vatiles = MO("virt_alpha").num_tiles(); - const int vbtiles = MO("virt_beta").num_tiles(); + // const int vbtiles = MO("virt_beta").num_tiles(); o_alpha = {MO("occ"), range(oatiles)}; v_alpha = {MO("virt"), range(vatiles)}; - o_beta = {MO("occ"), range(obtiles, otiles)}; - v_beta = {MO("virt"), range(vbtiles, vtiles)}; + o_beta = {MO("occ"), range(oatiles, otiles)}; + v_beta = {MO("virt"), range(vatiles, vtiles)}; auto [p1_va, p2_va] = v_alpha.labels<2>("all"); auto [p1_vb, p2_vb] = v_beta.labels<2>("all"); @@ -2032,14 +2032,14 @@ void gfccsd_driver_ea_b( const int otiles = O.num_tiles(); const int vtiles = V.num_tiles(); const int oatiles = MO("occ_alpha").num_tiles(); - const int obtiles = MO("occ_beta").num_tiles(); + // const int obtiles = MO("occ_beta").num_tiles(); const int vatiles = MO("virt_alpha").num_tiles(); - const int vbtiles = MO("virt_beta").num_tiles(); + // const int vbtiles = MO("virt_beta").num_tiles(); o_alpha = {MO("occ"), range(oatiles)}; v_alpha = {MO("virt"), range(vatiles)}; - o_beta = {MO("occ"), range(obtiles, otiles)}; - v_beta = {MO("virt"), range(vbtiles, vtiles)}; + o_beta = {MO("occ"), range(oatiles, otiles)}; + v_beta = {MO("virt"), range(vatiles, vtiles)}; auto [p1_va, p2_va] = v_alpha.labels<2>("all"); auto [p1_vb, p2_vb] = v_beta.labels<2>("all"); @@ -2800,14 +2800,14 @@ void gfccsd_driver(std::string filename, ECOptions options_map) { const int otiles = O.num_tiles(); const int vtiles = V.num_tiles(); const int oatiles = MO("occ_alpha").num_tiles(); - const int obtiles = MO("occ_beta").num_tiles(); + // const int obtiles = MO("occ_beta").num_tiles(); const int vatiles = MO("virt_alpha").num_tiles(); - const int vbtiles = MO("virt_beta").num_tiles(); + // const int vbtiles = MO("virt_beta").num_tiles(); o_alpha = {MO("occ"), range(oatiles)}; v_alpha = {MO("virt"), range(vatiles)}; - o_beta = {MO("occ"), range(obtiles, otiles)}; - v_beta = {MO("virt"), range(vbtiles, vtiles)}; + o_beta = {MO("occ"), range(oatiles, otiles)}; + v_beta = {MO("virt"), range(vatiles, vtiles)}; auto [p1, p2, p3, p4, p5, p6, p7, p8, p9, p10] = MO.labels<10>("virt"); auto [h1, h2, h3, h4, h5, h6, h7, h8, h9, h10] = MO.labels<10>("occ"); diff --git a/exachem/cc/gfcc/gfccsd_ea.hpp b/exachem/cc/gfcc/gfccsd_ea.hpp index 6219977..ecbbb64 100644 --- a/exachem/cc/gfcc/gfccsd_ea.hpp +++ b/exachem/cc/gfcc/gfccsd_ea.hpp @@ -33,14 +33,14 @@ void gfccsd_y1_a(/* ExecutionContext& ec, */ const int otiles = O.num_tiles(); const int vtiles = V.num_tiles(); const int oatiles = MO("occ_alpha").num_tiles(); - const int obtiles = MO("occ_beta").num_tiles(); + // const int obtiles = MO("occ_beta").num_tiles(); const int vatiles = MO("virt_alpha").num_tiles(); - const int vbtiles = MO("virt_beta").num_tiles(); + // const int vbtiles = MO("virt_beta").num_tiles(); o_alpha = {MO("occ"), range(oatiles)}; v_alpha = {MO("virt"), range(vatiles)}; - o_beta = {MO("occ"), range(obtiles, otiles)}; - v_beta = {MO("virt"), range(vbtiles, vtiles)}; + o_beta = {MO("occ"), range(oatiles, otiles)}; + v_beta = {MO("virt"), range(vatiles, vtiles)}; auto [cind] = CI.labels<1>("all"); auto [h1_oa, h2_oa, h3_oa, h4_oa, h5_oa, h6_oa, h7_oa, h8_oa, h9_oa, h10_oa] = @@ -136,14 +136,14 @@ void gfccsd_y1_b(/* ExecutionContext& ec, */ const int otiles = O.num_tiles(); const int vtiles = V.num_tiles(); const int oatiles = MO("occ_alpha").num_tiles(); - const int obtiles = MO("occ_beta").num_tiles(); + // const int obtiles = MO("occ_beta").num_tiles(); const int vatiles = MO("virt_alpha").num_tiles(); - const int vbtiles = MO("virt_beta").num_tiles(); + // const int vbtiles = MO("virt_beta").num_tiles(); o_alpha = {MO("occ"), range(oatiles)}; v_alpha = {MO("virt"), range(vatiles)}; - o_beta = {MO("occ"), range(obtiles, otiles)}; - v_beta = {MO("virt"), range(vbtiles, vtiles)}; + o_beta = {MO("occ"), range(oatiles, otiles)}; + v_beta = {MO("virt"), range(vatiles, vtiles)}; auto [cind] = CI.labels<1>("all"); auto [h1_oa, h2_oa, h3_oa, h4_oa, h5_oa, h6_oa, h7_oa, h8_oa, h9_oa, h10_oa] = @@ -233,14 +233,14 @@ void gfccsd_y2_a(/* ExecutionContext& ec, */ const int otiles = O.num_tiles(); const int vtiles = V.num_tiles(); const int oatiles = MO("occ_alpha").num_tiles(); - const int obtiles = MO("occ_beta").num_tiles(); + // const int obtiles = MO("occ_beta").num_tiles(); const int vatiles = MO("virt_alpha").num_tiles(); - const int vbtiles = MO("virt_beta").num_tiles(); + // const int vbtiles = MO("virt_beta").num_tiles(); o_alpha = {MO("occ"), range(oatiles)}; v_alpha = {MO("virt"), range(vatiles)}; - o_beta = {MO("occ"), range(obtiles, otiles)}; - v_beta = {MO("virt"), range(vbtiles, vtiles)}; + o_beta = {MO("occ"), range(oatiles, otiles)}; + v_beta = {MO("virt"), range(vatiles, vtiles)}; auto [cind] = CI.labels<1>("all"); auto [h1_oa, h2_oa, h3_oa, h4_oa, h5_oa, h6_oa, h7_oa, h8_oa, h9_oa, h10_oa] = @@ -588,14 +588,14 @@ void gfccsd_y2_b(/* ExecutionContext& ec, */ const int otiles = O.num_tiles(); const int vtiles = V.num_tiles(); const int oatiles = MO("occ_alpha").num_tiles(); - const int obtiles = MO("occ_beta").num_tiles(); + // const int obtiles = MO("occ_beta").num_tiles(); const int vatiles = MO("virt_alpha").num_tiles(); - const int vbtiles = MO("virt_beta").num_tiles(); + // const int vbtiles = MO("virt_beta").num_tiles(); o_alpha = {MO("occ"), range(oatiles)}; v_alpha = {MO("virt"), range(vatiles)}; - o_beta = {MO("occ"), range(obtiles, otiles)}; - v_beta = {MO("virt"), range(vbtiles, vtiles)}; + o_beta = {MO("occ"), range(oatiles, otiles)}; + v_beta = {MO("virt"), range(vatiles, vtiles)}; auto [cind] = CI.labels<1>("all"); auto [h1_oa, h2_oa, h3_oa, h4_oa, h5_oa, h6_oa, h7_oa, h8_oa, h9_oa, h10_oa] = diff --git a/exachem/cc/gfcc/gfccsd_ip.hpp b/exachem/cc/gfcc/gfccsd_ip.hpp index efb7dd7..55e5b5f 100644 --- a/exachem/cc/gfcc/gfccsd_ip.hpp +++ b/exachem/cc/gfcc/gfccsd_ip.hpp @@ -30,14 +30,14 @@ void gfccsd_x1_a(/* ExecutionContext& ec, */ const int otiles = O.num_tiles(); const int vtiles = V.num_tiles(); const int oatiles = MO("occ_alpha").num_tiles(); - const int obtiles = MO("occ_beta").num_tiles(); + // const int obtiles = MO("occ_beta").num_tiles(); const int vatiles = MO("virt_alpha").num_tiles(); - const int vbtiles = MO("virt_beta").num_tiles(); + // const int vbtiles = MO("virt_beta").num_tiles(); o_alpha = {MO("occ"), range(oatiles)}; v_alpha = {MO("virt"), range(vatiles)}; - o_beta = {MO("occ"), range(obtiles, otiles)}; - v_beta = {MO("virt"), range(vbtiles, vtiles)}; + o_beta = {MO("occ"), range(oatiles, otiles)}; + v_beta = {MO("virt"), range(vatiles, vtiles)}; auto [p7_va] = v_alpha.labels<1>("all"); auto [p7_vb] = v_beta.labels<1>("all"); @@ -88,14 +88,14 @@ void gfccsd_x1_b(/* ExecutionContext& ec, */ const int otiles = O.num_tiles(); const int vtiles = V.num_tiles(); const int oatiles = MO("occ_alpha").num_tiles(); - const int obtiles = MO("occ_beta").num_tiles(); + // const int obtiles = MO("occ_beta").num_tiles(); const int vatiles = MO("virt_alpha").num_tiles(); - const int vbtiles = MO("virt_beta").num_tiles(); + // const int vbtiles = MO("virt_beta").num_tiles(); o_alpha = {MO("occ"), range(oatiles)}; v_alpha = {MO("virt"), range(vatiles)}; - o_beta = {MO("occ"), range(obtiles, otiles)}; - v_beta = {MO("virt"), range(vbtiles, vtiles)}; + o_beta = {MO("occ"), range(oatiles, otiles)}; + v_beta = {MO("virt"), range(vatiles, vtiles)}; auto [p7_va] = v_alpha.labels<1>("all"); auto [p7_vb] = v_beta.labels<1>("all"); @@ -155,14 +155,14 @@ void gfccsd_x2_a(/* ExecutionContext& ec, */ const int otiles = O.num_tiles(); const int vtiles = V.num_tiles(); const int oatiles = MO("occ_alpha").num_tiles(); - const int obtiles = MO("occ_beta").num_tiles(); + // const int obtiles = MO("occ_beta").num_tiles(); const int vatiles = MO("virt_alpha").num_tiles(); - const int vbtiles = MO("virt_beta").num_tiles(); + // const int vbtiles = MO("virt_beta").num_tiles(); o_alpha = {MO("occ"), range(oatiles)}; v_alpha = {MO("virt"), range(vatiles)}; - o_beta = {MO("occ"), range(obtiles, otiles)}; - v_beta = {MO("virt"), range(vbtiles, vtiles)}; + o_beta = {MO("occ"), range(oatiles, otiles)}; + v_beta = {MO("virt"), range(vatiles, vtiles)}; auto [p3_va, p4_va, p5_va, p8_va, p9_va] = v_alpha.labels<5>("all"); auto [p3_vb, p4_vb, p5_vb, p8_vb, p9_vb] = v_beta.labels<5>("all"); @@ -409,14 +409,14 @@ void gfccsd_x2_b(/* ExecutionContext& ec, */ const int otiles = O.num_tiles(); const int vtiles = V.num_tiles(); const int oatiles = MO("occ_alpha").num_tiles(); - const int obtiles = MO("occ_beta").num_tiles(); + // const int obtiles = MO("occ_beta").num_tiles(); const int vatiles = MO("virt_alpha").num_tiles(); - const int vbtiles = MO("virt_beta").num_tiles(); + // const int vbtiles = MO("virt_beta").num_tiles(); o_alpha = {MO("occ"), range(oatiles)}; v_alpha = {MO("virt"), range(vatiles)}; - o_beta = {MO("occ"), range(obtiles, otiles)}; - v_beta = {MO("virt"), range(vbtiles, vtiles)}; + o_beta = {MO("occ"), range(oatiles, otiles)}; + v_beta = {MO("virt"), range(vatiles, vtiles)}; auto [p3_va, p4_va, p5_va, p8_va, p9_va] = v_alpha.labels<5>("all"); auto [p3_vb, p4_vb, p5_vb, p8_vb, p9_vb] = v_beta.labels<5>("all"); diff --git a/exachem/cc/rteom/rt_eom_cd_ccsd.cpp b/exachem/cc/rteom/rt_eom_cd_ccsd.cpp index cb9aa2c..2c3a9cf 100644 --- a/exachem/cc/rteom/rt_eom_cd_ccsd.cpp +++ b/exachem/cc/rteom/rt_eom_cd_ccsd.cpp @@ -586,14 +586,14 @@ void rt_eom_cd_ccsd(SystemData& sys_data, ExecutionContext& ec, const TiledIndex const int otiles = O.num_tiles(); const int vtiles = V.num_tiles(); const int oatiles = MO("occ_alpha").num_tiles(); - const int obtiles = MO("occ_beta").num_tiles(); + // const int obtiles = MO("occ_beta").num_tiles(); const int vatiles = MO("virt_alpha").num_tiles(); - const int vbtiles = MO("virt_beta").num_tiles(); + // const int vbtiles = MO("virt_beta").num_tiles(); o_alpha = {MO("occ"), range(oatiles)}; v_alpha = {MO("virt"), range(vatiles)}; - o_beta = {MO("occ"), range(obtiles, otiles)}; - v_beta = {MO("virt"), range(vbtiles, vtiles)}; + o_beta = {MO("occ"), range(oatiles, otiles)}; + v_beta = {MO("virt"), range(vatiles, vtiles)}; auto [cind] = CI.labels<1>("all"); auto [p1_va, p2_va, p3_va, p4_va] = v_alpha.labels<4>("all"); diff --git a/exachem/cc/scripts/ccsd_scaling.py b/exachem/cc/scripts/ccsd_scaling.py index 8d25d70..e8edc6f 100644 --- a/exachem/cc/scripts/ccsd_scaling.py +++ b/exachem/cc/scripts/ccsd_scaling.py @@ -45,7 +45,7 @@ def parseargs(argv=None): print("Estimating time for O,V=%s,%s on %s nodes.." %(o_j,v_j,k_j)) #Tj = Ti x *(Ki/Kj) x (No^2_j x Nv^4_j / No^2_i x Nv^4_i) - for problems with varying Nocc for CCSD -t_j = t_i * (k_i/k_j) * (m.pow(o_j,2) * m.pow(v_j,4)) / (m.pow(o_i,2) * m.pow(v_i,4)) +t_j = t_i * (k_i/k_j) * ((m.pow(o_j,2) * m.pow(v_j,4)) / (m.pow(o_i,2) * m.pow(v_i,4))) print("Time per CCSD iteration: " + str(t_j)) t_j = t_j / (60*24*365) diff --git a/exachem/common/options/cc_options.hpp b/exachem/common/options/cc_options.hpp index be1219a..3195925 100644 --- a/exachem/common/options/cc_options.hpp +++ b/exachem/common/options/cc_options.hpp @@ -54,6 +54,7 @@ class CCSDOptions: public COptions { dlpno_dfbasis = ""; TCutEN = 0.97; TCutPNO = 1.0e-6; + TCutTNO = 1.0e-6; TCutPre = 1.0e-3; TCutPairs = 1.0e-3; TCutDO = 1e-2; @@ -157,6 +158,7 @@ class CCSDOptions: public COptions { size_t keep_npairs; double TCutEN; double TCutPNO; + double TCutTNO; double TCutPre; double TCutPairs; double TCutDO; @@ -263,6 +265,7 @@ class CCSDOptions: public COptions { parse_option(TCutDO , jdlpno, "TCutDO"); parse_option(TCutEN , jdlpno, "TCutEN"); parse_option(TCutPNO , jdlpno, "TCutPNO"); + parse_option(TCutTNO , jdlpno, "TCutTNO"); parse_option(TCutPre , jdlpno, "TCutPre"); parse_option(TCutPairs , jdlpno, "TCutPairs"); parse_option(TCutDOij , jdlpno, "TCutDOij"); @@ -423,4 +426,4 @@ class CCSDOptions: public COptions { caseChange.print_bool(" debug ", debug); std::cout << "}" << std::endl; } -}; \ No newline at end of file +}; diff --git a/exachem/mp2/cd_mp2.cpp b/exachem/mp2/cd_mp2.cpp index 9c561c9..0f25f9a 100644 --- a/exachem/mp2/cd_mp2.cpp +++ b/exachem/mp2/cd_mp2.cpp @@ -86,14 +86,14 @@ void cd_mp2(std::string filename, ECOptions options_map) { const int otiles = O.num_tiles(); const int vtiles = V.num_tiles(); const int oatiles = MO("occ_alpha").num_tiles(); - const int obtiles = MO("occ_beta").num_tiles(); + // const int obtiles = MO("occ_beta").num_tiles(); const int vatiles = MO("virt_alpha").num_tiles(); - const int vbtiles = MO("virt_beta").num_tiles(); + // const int vbtiles = MO("virt_beta").num_tiles(); TiledIndexSpace o_alpha = {MO("occ"), range(oatiles)}; TiledIndexSpace v_alpha = {MO("virt"), range(vatiles)}; - TiledIndexSpace o_beta = {MO("occ"), range(obtiles, otiles)}; - TiledIndexSpace v_beta = {MO("virt"), range(vbtiles, vtiles)}; + TiledIndexSpace o_beta = {MO("occ"), range(oatiles, otiles)}; + TiledIndexSpace v_beta = {MO("virt"), range(vatiles, vtiles)}; auto [p1, p2] = MO.labels<2>("virt"); auto [h1, h2] = MO.labels<2>("occ"); diff --git a/inputs/ch4.json b/inputs/ch4.json index bebbd41..203dec7 100644 --- a/inputs/ch4.json +++ b/inputs/ch4.json @@ -33,7 +33,6 @@ "max_cvecs": 40 }, "CC": { - "pcore": 0, "threshold": 1e-6, "ndiis": 5, "writet": false, diff --git a/inputs/ci/ch4.json b/inputs/ci/ch4.json new file mode 100644 index 0000000..176bb3a --- /dev/null +++ b/inputs/ci/ch4.json @@ -0,0 +1,48 @@ +{ + "geometry": { + "coordinates": [ + "C 0.0000 0.0000 0.0000", + "H 0.6276 0.6276 0.6276", + "H 0.6276 -0.6276 -0.6276", + "H -0.6276 0.6276 -0.6276", + "H -0.6276 -0.6276 0.6276" + ], + "units": "angstrom" + }, + "basis": { + "basisset": "def2-tzvp" + }, + "common": { + "maxiter": 100 + }, + "SCF": { + "tol_int": 1e-22, + "tol_sch": 1e-12, + "conve": 1e-7, + "convd": 1e-6, + "diis_hist": 20, + "charge": 0, + "multiplicity": 3, + "scf_type": "unrestricted", + "writem": 10, + "noscf": false, + "debug": false + }, + "CD": { + "diagtol": 1e-12, + "max_cvecs": 40 + }, + "CC": { + "threshold": 1e-6, + "debug": false, + "ccsd_maxiter": 50, + "CCSD(T)": { + "ccsdt_tilesize": 28 + } + }, + "TASK": { + "mp2": false, + "cd_2e": false, + "ccsd_t": true + } +} diff --git a/inputs/dlpno/standalone/ubi_11577.json b/inputs/dlpno/standalone/ubi_11577.json index 9fbb758..6227139 100644 --- a/inputs/dlpno/standalone/ubi_11577.json +++ b/inputs/dlpno/standalone/ubi_11577.json @@ -12,6 +12,7 @@ "TNO": 47 }, "tile_size" : 80, + "niter": 1, "do_profile" : true } diff --git a/inputs/dlpno/standalone/ubi_26870.json b/inputs/dlpno/standalone/ubi_26870.json new file mode 100644 index 0000000..16ae294 --- /dev/null +++ b/inputs/dlpno/standalone/ubi_26870.json @@ -0,0 +1,18 @@ +{ + "tis_sizes" : { + "AO" : 26870, + "MO" : 26870, + "MO_occ" : 2296, + "MO_virt" : 24574, + "AUX" : 1196, + "LMOP" : 24007, + "PAO" : 596, + "PNO" : 55, + "LMOT": 300000, + "TNO": 60 + }, + "tile_size" : 80, + "niter": 1, + "do_profile" : true +} + diff --git a/inputs/dlpno/standalone/ubi_3643.json b/inputs/dlpno/standalone/ubi_3643.json index 32c246a..c4f4017 100644 --- a/inputs/dlpno/standalone/ubi_3643.json +++ b/inputs/dlpno/standalone/ubi_3643.json @@ -11,7 +11,8 @@ "LMOT": 19722, "TNO": 16 }, - "tile_size" : 60, + "tile_size" : 60, + "niter": 1, "do_profile" : false } diff --git a/inputs/dlpno/standalone/ubi_51984.json b/inputs/dlpno/standalone/ubi_51984.json new file mode 100644 index 0000000..a8e0eba --- /dev/null +++ b/inputs/dlpno/standalone/ubi_51984.json @@ -0,0 +1,18 @@ +{ + "tis_sizes" : { + "AO" : 51984, + "MO" : 51984, + "MO_occ" : 2296, + "MO_virt" : 49688, + "AUX" : 2120, + "LMOP" : 28000, + "PAO" : 1550, + "PNO" : 60, + "LMOT": 400000, + "TNO": 75 + }, + "tile_size" : 100, + "niter": 1, + "do_profile" : true +} + diff --git a/inputs/dlpno/standalone/ubi_6680.json b/inputs/dlpno/standalone/ubi_6680.json index ced574e..b9a3248 100644 --- a/inputs/dlpno/standalone/ubi_6680.json +++ b/inputs/dlpno/standalone/ubi_6680.json @@ -12,6 +12,7 @@ "TNO": 37 }, "tile_size" : 60, + "niter": 1, "do_profile" : false } diff --git a/inputs/dlpno/standalone/ubi_737.json b/inputs/dlpno/standalone/ubi_737.json index 16f6e3f..60f663b 100644 --- a/inputs/dlpno/standalone/ubi_737.json +++ b/inputs/dlpno/standalone/ubi_737.json @@ -11,7 +11,8 @@ "LMOT": 1769, "TNO": 50 }, - "tile_size" : 60, + "tile_size" : 60, + "niter": 1, "do_profile" : false } diff --git a/inputs/dlpno/standalone/ubi_89381.json b/inputs/dlpno/standalone/ubi_89381.json new file mode 100644 index 0000000..0059375 --- /dev/null +++ b/inputs/dlpno/standalone/ubi_89381.json @@ -0,0 +1,17 @@ +{ + "tis_sizes" : { + "AO" : 89381, + "MO" : 89381, + "MO_occ" : 2296, + "MO_virt" : 87085, + "AUX" : 3650, + "LMOP" : 32000, + "PAO" : 3500, + "PNO" : 65, + "LMOT": 500000, + "TNO": 90 + }, + "tile_size" : 100, + "niter": 1, + "do_profile" : true +} diff --git a/inputs/dlpno/ubiquitin_dgrtl_dlpno.json b/inputs/dlpno/ubiquitin_dgrtl_dlpno.json new file mode 100644 index 0000000..f5e2883 --- /dev/null +++ b/inputs/dlpno/ubiquitin_dgrtl_dlpno.json @@ -0,0 +1,134 @@ +{ + "geometry": { + "coordinates": [ + "N 2.32906152 4.50497561 -1.74104900", + "C 2.62746889 4.39747324 -0.31708893", + "C 1.58316452 3.88229451 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end of file diff --git a/inputs/ferrocene.json b/inputs/ferrocene.json index 04bbc43..54dd3c9 100644 --- a/inputs/ferrocene.json +++ b/inputs/ferrocene.json @@ -49,11 +49,6 @@ "max_cvecs": 40 }, "CC": { - "pcore" : 48, - "ntimesteps": 5, - "rt_microiter": 2, - "rt_step_size": 0.025, - "rt_multiplier": 0.5, "threshold": 1e-6, "ndiis": 5, "writet": false, @@ -65,6 +60,13 @@ "EOMCCSD": { "eom_nroots": 4 }, + "RT-EOMCC": { + "pcore" : 48, + "ntimesteps": 5, + "rt_microiter": 2, + "rt_step_size": 0.025, + "rt_multiplier": 0.5 + }, "GFCCSD": { "gf_p_oi_range": 1, "gf_eta": -0.01, @@ -96,4 +98,4 @@ "ccsd": false, "ccsd_t": false } -} \ No newline at end of file +} diff --git a/inputs/nh3.json b/inputs/nh3.json index a5f667f..075c4a6 100644 --- a/inputs/nh3.json +++ b/inputs/nh3.json @@ -32,7 +32,6 @@ "max_cvecs": 40 }, "CC": { - "pcore": 0, "threshold": 1e-6, "ndiis": 5, "writet": false, diff --git a/inputs/rteom/esca.json b/inputs/rteom/esca.json index 646ea97..fd5aa89 100644 --- a/inputs/rteom/esca.json +++ b/inputs/rteom/esca.json @@ -42,11 +42,6 @@ "max_cvecs": 40 }, "CC": { - "pcore" : 6, - "ntimesteps": 4001, - "rt_microiter": 4, - "rt_step_size": 0.05, - "rt_multiplier": 0.5, "threshold": 1e-6, "ndiis": 5, "writet": true, @@ -57,6 +52,13 @@ "debug": false, "EOMCCSD": { "eom_nroots": 4 + }, + "RT-EOMCC": { + "pcore" : 6, + "ntimesteps": 4001, + "rt_microiter": 4, + "rt_step_size": 0.05, + "rt_multiplier": 0.5 } }, "TASK": {