巨化学
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2021-02-17
01:40:40
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巨化学 （179个子文件） 
FindEigen3.cmake 3KB FindSCALAPACK.cmake 2KB fypp_sources.cmake 1KB adc_mvp_aoriadc2.cpp 61KB jkdf.cpp 35KB piv_cd.cpp 27KB locorb_boys.cpp 23KB adc_compute.cpp 20KB aofactory.cpp 20KB fitting_qr.cpp 20KB z_full.cpp 19KB integrals.cpp 16KB z_mem.cpp 15KB aoloader.cpp 14KB adc_diag.cpp 13KB mp_compute.cpp 12KB hfguess.cpp 12KB basis.cpp 12KB fitting_pari.cpp 10KB hfscf.cpp 10KB locorb_pao.cpp 8KB adc_init.cpp 8KB parser.cpp 7KB hfdiagfock.cpp 6KB molecule.cpp 6KB jkdf_robust.cpp 6KB main.cpp 6KB SVD.cpp 5KB fitting.cpp 4KB jkexact.cpp 4KB fock_builder.cpp 4KB hermitian_eigen_solver.cpp 4KB io.cpp 3KB LLT.cpp 3KB adc_mvp_aoriadc1.cpp 3KB screening.cpp 2KB adc_mvp_common.cpp 2KB z_common.cpp 1KB jkcommon.cpp 1KB orthogonalizer.cpp 1KB locorb_chol.cpp 847B davidson.cpp 1B laplace_minimax_c.F 2KB dd128_linalg.F90 25KB dd128_arithmetics.F90 23KB lap_paraopt.F90 12KB laplace_minimax.F90 9KB lap_maehly.F90 8KB lap_rddata.F90 4KB lap_rderror.F90 3KB test_laplace.F90 3KB lap_numlap.F90 2KB lap_rmsd.F90 2KB dbcsr_btensor.hpp.fypp 45KB dbcsr_tensor_ops.hpp.fypp 28KB dbcsr_matrix.hpp.fypp 23KB jkbuilder.hpp.fypp 20KB dbcsr_tensor.hpp.fypp 19KB dbcsr_common.hpp.fypp 12KB adc_mvp.hpp.fypp 9KB megalochem.fypp 7KB molecule.hpp.fypp 6KB z_builder.hpp.fypp 5KB fortran_utils.f.fypp 2KB dbcsr_matrix_ops.hpp.fypp 2KB fortran_utils.hpp.fypp 798B .gitignore 80B .gitignore 6B laplace_minimax.h 784B consts.h 635B json.hpp 791KB matplotlibcpp.hpp 82KB scheduler.hpp 27KB davidson.hpp 20KB scalapack.hpp 14KB dbcsr_conversions.hpp 13KB data_handler.hpp 9KB params.hpp 7KB diis.hpp 6KB hf_wfn.hpp 6KB laplace_helper.hpp 5KB basis.hpp 5KB rcm.hpp 5KB registry.hpp 4KB hfmod.hpp 4KB valid_keys.hpp 4KB mpi_log.hpp 4KB integrals.hpp 3KB laplace.hpp 3KB options.hpp 3KB aofactory.hpp 2KB mpi_time.hpp 2KB screening.hpp 2KB lapack.hpp 2KB aoloader.hpp 2KB fockmod.hpp 2KB adcmod.hpp 2KB json_fwd.hpp 2KB fitting.hpp 2KB locorb.hpp 2KB共 179 条
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