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Shashikant Kumar
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Added cyclix tests
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‎ChangeLog

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-Name
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-changes
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--------------
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March 20, 2025
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Name: Shashikant Kumar
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Changes: (tests/mlff/)
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1. Added cyclic mlff tests in the test suite
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Dec 11, 2024

‎tests/SPARC_testing_script.py

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SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'mlff1', 'md_nvkg'])
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SYSTEMS["Tols"].append([1e-5, 5e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%)
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##################################################################################################################
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SYSTEMS["systemname"].append('HfSe2_cyclix_mlff')
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SYSTEMS["directory"].append("./mlff/")
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SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'mlff1', 'md_nvkg','cyclix'])
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SYSTEMS["Tols"].append([1e-5, 5e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%)
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##################################################################################################################
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SYSTEMS["systemname"].append('WSe2_cyclix_mlff')
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SYSTEMS["directory"].append("./mlff/")
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SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'mlff1', 'md_nvkg','cyclix'])
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SYSTEMS["Tols"].append([1e-5, 5e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%)
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##################################################################################################################
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# < Uncomment 3 lines below and fill in the details for the new systems>
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# SYSTEMS["systemname"].append('??type the system name??')
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# SYSTEMS["Tols"].append([??type the E_tol, F_tol and stress_tol separated by comma??]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%)
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################### Printing #############################################################
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f_report = open("Report.txt",'w')
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f_report.write("*************************************************************************** \n")
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f_report.write("* TEST REPORT (Version 19 August 2024) *\n* Date: "+date_time+" * \n")
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f_report.write("* TEST REPORT (Version 20 March 2025) *\n* Date: "+date_time+" * \n")
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f_report.write("*************************************************************************** \n")
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f_report.write("Tests Passed: "+str(passtests)+"/"+str(passtests+failtests)+"\n")
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f_report.write("Tests Failed: "+str(failtests)+"/"+str(passtests+failtests)+"\n")

‎tests/mlff/HfSe2_cyclix_mlff/high_accuracy/HfSe2_cyclix_mlff.inpt

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# nprocs: 24
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CELL: 29.9559973012 0.0436332312999 14.1131806102
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FD_GRID: 125 51 60
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KPOINT_GRID: 1 1 1
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KPOINT_SHIFT: 0 0 0
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CHEB_DEGREE: 60
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BC: D C P
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EXCHANGE_CORRELATION: GGA_PBE
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TOL_SCF: 1e-4
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SMEARING: 0.001
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ELEC_TEMP_TYPE: fd
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CALC_STRESS: 1
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PRINT_FORCES: 1
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MIXING_VARIABLE: potential
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MIXING_PRECOND: none
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FIX_RAND: 1
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MD_FLAG: 1
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ION_TEMP: 1500
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MD_METHOD: NVK_G
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MD_NSTEP: 10
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MD_TIMESTEP: 2.0
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# MLFF parameters
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MLFF_FLAG: 1
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MLFF_ANGULAR_BASIS: 6 # Lmax (maximum order of spherical harmonics in SOAP)
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MLFF_RADIAL_BASIS: 8 # N_R (Number of raddial basis functions in SOAP)
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MLFF_RCUT_SOAP: 10 # (Cutoff radius for the SOAP descriptor)
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MLFF_MODEL_FOLDER: ./
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MLFF_INITIAL_STEPS_TRAIN: 4 # Initial number of MD steps where DFT calculation is imposed
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MLFF_MAX_STR_STORE: 500 # This is the maximum number of structure for which memory is allocated to store MLFF data
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MLFF_MAX_CONFIG_STORE: 5000 # THis is the maximum number of atomic descriptors per element type that is stored
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MLFF_SCALE_FORCE: 1.0 # Scaling of force relative to energy
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MLFF_SCALE_STRESS: 1.0 # Scaling of stress relative to energy
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MLFF_REGUL_MIN: 1.00E-14 # regularization hyperparameters are chosen such that condition number of matrix to be inverted is less than 1/REGUL_MIN_MLFF
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MLFF_FACTOR_MULTIPLY_SIGMATOL: 1.001 # Parameter to control sigma_tol (always use >1) closer to will result in more DFT calulations
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MLFF_IF_SPARSIFY_BEFORE_TRAIN: 1 # choose 0 if there is no sparsification just before training

‎tests/mlff/HfSe2_cyclix_mlff/high_accuracy/HfSe2_cyclix_mlff.ion

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ATOM_TYPE: Hf
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N_TYPE_ATOM: 4
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PSEUDO_POT: ../../../../psps/72_Hf_12_2.3_3.0_pbe_n_v1.0.psp8
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COORD_FRAC:
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9.4473875707 0.9995707982 0.4999924511
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9.4473875707 0.4995707982 0.2599924511
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9.4473875707 0.9995707982 0.9999924511
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9.4473875707 0.4995707982 0.74999924511
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ATOM_TYPE: Se
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N_TYPE_ATOM: 8
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PSEUDO_POT: ../../../../psps/34_Se_16_1.9_2.1_pbe_n_v1.0.psp8
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COORD_FRAC:
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9.3474910648 0.3334936712 0.49999887801
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9.3474910648 0.8334936712 0.24999887801
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9.5464650969 0.6667939784 0.0000187688
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9.5464650969 0.1667939784 0.25000187688
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9.3474910648 0.3334936712 0.99999887801
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9.3474910648 0.8334936712 0.74999887801
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9.5464650969 0.6667939784 0.5000187688
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9.5464650969 0.1667939784 0.75000187688

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