├── .travis.yml ├── CMakeLists.txt ├── LICENSE ├── README.rst ├── bin ├── install_travis.sh └── test_travis.sh ├── cmake ├── FindARPACK.cmake ├── FindBDDCML.cmake ├── FindBLOPEX.cmake ├── FindCython.cmake ├── FindFFTW.cmake ├── FindLapack.cmake ├── FindLibint.cmake ├── FindMUMPS.cmake ├── FindNumPy.cmake ├── FindParMETIS.cmake ├── FindPetsc.cmake ├── FindPython.cmake ├── FindSCALAPACK.cmake ├── FindUMFPACK.cmake ├── LibFindMacros.cmake ├── UserOverride.cmake └── cython_test.pyx ├── hfsolver ├── CMakeLists.txt ├── __init__.py ├── c_hfsolver.pxd └── special.pyx ├── src ├── CMakeLists.txt ├── arpack.f90 ├── basis.f90 ├── basis_aux.f90 ├── bsplines.f90 ├── c_hfsolver.f90 ├── c_hfsolver.h ├── c_mkl.c ├── c_petsc.c ├── cints.c ├── cints.h ├── constants.f90 ├── convert_basis.py ├── debye.f90 ├── debye_potential.f90 ├── debye_potential_series.f90 ├── diagrams_gf.py ├── diagrams_mbpt.py ├── drivers.f90 ├── efermi.f90 ├── ewald.f90 ├── fe.f90 ├── fe_mesh.f90 ├── feast.f90 ├── feast │ ├── CMakeLists.txt │ ├── f90_functions_wrapper.f90 │ ├── f90_noruntime_interface.fi │ ├── feast.f90 │ ├── feast_banded.f90 │ ├── feast_dense.f90 │ ├── feast_sparse.f90 │ ├── lbprim.f90 │ ├── lsprim.f90 │ └── point_gauss_legendre.f90 ├── feutils.f90 ├── ffte.f90 ├── ffte │ ├── CMakeLists.txt │ ├── factor.f │ ├── fft235.f │ ├── kernel.f │ ├── param.h │ ├── pzfft3dv.f │ └── zfft3d.f ├── fftw.f90 ├── fourier.f90 ├── gaussians_hfsolver.f90 ├── gaussians_libint.f90 ├── gf.f90 ├── gf2.f90 ├── hartree_screening.f90 ├── hfprint.f90 ├── integration.f90 ├── interp3d.f90 ├── isolve.f90 ├── lapack.f90 ├── linalg.f90 ├── linalg_feast.f90 ├── mbpt.f90 ├── mbpt2.f90 ├── mbpt3.f90 ├── mbpt4.f90 ├── md.f90 ├── mesh.f90 ├── mixings.f90 ├── mkl.f90 ├── mpi2.f90 ├── mpi_dispatch.f90 ├── ofdft.f90 ├── ofdft_fe.f90 ├── ofdft_fft.f90 ├── openmp.dum.f90 ├── openmp.f90 ├── optimize.f90 ├── p6311ss.py ├── p631ss.py ├── petsc.dum.f90 ├── petsc.f90 ├── pffte.f90 ├── pksdft_fft.f90 ├── pofdft_fft.f90 ├── poisson3d_assembly.f90 ├── qc.c ├── qc.f90 ├── qc.h ├── qc_libint.cpp ├── quad_laguerre.f90 ├── quadrature.f90 ├── radialscf.f90 ├── random.f90 ├── scf.f90 ├── solvers.f90 ├── sorting.f90 ├── sparse.f90 ├── special_functions.f90 ├── splines.f90 ├── sto.f90 ├── tests │ ├── CMakeLists.txt │ ├── OFMD Energies.ipynb │ ├── OFMD.input │ ├── analyze_md.f90 │ ├── bessel │ │ ├── common.py │ │ └── test_modified_bessel.py │ ├── bsplines │ │ ├── CMakeLists.txt │ │ ├── Dirac Solutions.ipynb │ │ ├── PPUM Basis.ipynb │ │ ├── PPUM.ipynb │ │ ├── Plot B-splines basis.ipynb │ │ ├── schroed_util.f90 │ │ ├── test_bsplines.f90 │ │ ├── test_dirac.f90 │ │ ├── test_ppum.f90 │ │ └── test_schroed.f90 │ ├── data │ │ └── occ1.dat │ ├── ewald_conv4.f90 │ ├── ewald_convN.f90 │ ├── feast │ │ ├── CMakeLists.txt │ │ ├── test_generalized.f90 │ │ └── test_simple.f90 │ ├── fem │ │ ├── Al.pseudo │ │ ├── CMakeLists.txt │ │ ├── D.pseudo │ │ ├── H.pseudo.gaussian │ │ ├── H.pseudo.gaussian2 │ │ ├── connectivity.py │ │ ├── conv_poisson3d.f90 │ │ ├── converged_energies.f90 │ │ ├── fft_poisson.py │ │ ├── laplace2d_eig.f90 │ │ ├── ofmd.f90 │ │ ├── ofmd_time_propagation.f90 │ │ ├── plots │ │ │ ├── Convergence 1D.ipynb │ │ │ ├── Create H.pseudo.ipynb │ │ │ ├── Enrichment.ipynb │ │ │ ├── FFT Ven.ipynb │ │ │ ├── FFT charged sphere.ipynb │ │ │ ├── Hpsi FFT handling.ipynb │ │ │ ├── Hpsi.ipynb │ │ │ ├── Plot FE.ipynb │ │ │ ├── Plot FFT and FE 1x1x1.ipynb │ │ │ ├── Plot FFT and FE.ipynb │ │ │ ├── Plot H.pseudo.density.ipynb │ │ │ ├── Plot H.pseudo.ipynb │ │ │ ├── Plot pseudo.ipynb │ │ │ ├── Potential FFT deriv + Fortran.ipynb │ │ │ ├── Potential FFT deriv.ipynb │ │ │ ├── Rational Function Fit.ipynb │ │ │ ├── Smoothing noisy time series data.ipynb │ │ │ ├── Sparse matrix plot.ipynb │ │ │ ├── TVTK.ipynb │ │ │ ├── VTK.ipynb │ │ │ ├── Ven.ipynb │ │ │ ├── Vxc derivation.ipynb │ │ │ ├── conv.txt │ │ │ ├── conv_fe1.txt │ │ │ ├── conv_fe1Nq.txt │ │ │ ├── conv_fe2.txt │ │ │ ├── conv_fe3.txt │ │ │ ├── conv_fem.txt │ │ │ ├── fft.ipynb │ │ │ └── reg │ │ │ │ ├── H.pseudo │ │ │ │ ├── RegularizedDensity.dat │ │ │ │ ├── RegularizedPotential.dat │ │ │ │ └── plot.ipynb │ │ ├── poisson2d.f90 │ │ ├── schroed1d.f90 │ │ ├── schroed2d.f90 │ │ ├── schroed3d.f90 │ │ ├── test_fft_ofmd.f90 │ │ ├── test_free_energy.f90 │ │ ├── test_free_energy2.f90 │ │ ├── test_free_energy3.f90 │ │ ├── test_free_energy4.f90 │ │ ├── test_free_energy_bddc.f90 │ │ ├── test_free_energy_fft.f90 │ │ ├── test_free_energy_fft2.f90 │ │ ├── test_functional_derivative.f90 │ │ ├── test_functional_derivative_fft.f90 │ │ ├── test_minimization.f90 │ │ └── test_poisson3d.f90 │ ├── fft │ │ ├── CMakeLists.txt │ │ ├── ks.f90 │ │ ├── nb │ │ │ ├── 3D Double Well.ipynb │ │ │ ├── FFT Aliasing.ipynb │ │ │ ├── Plot conductivity 3D Schroedinger.ipynb │ │ │ ├── Schroedinger 1D.ipynb │ │ │ └── it_min convergence.ipynb │ │ ├── sch1d_time_prop.f90 │ │ ├── test_ffte_par.f90 │ │ ├── test_functional_derivative_min_fft.f90 │ │ ├── test_it_min.f90 │ │ ├── test_it_min_vw1.f90 │ │ ├── test_it_min_vw2.f90 │ │ ├── test_psch3d.f90 │ │ ├── test_rt.f90 │ │ ├── test_sch1d_eig.f90 │ │ ├── test_sch1d_osc.f90 │ │ ├── test_sch3d_eig.f90 │ │ ├── test_sch_rt.f90 │ │ ├── test_vloc.f90 │ │ └── tests_ks │ │ │ ├── 1 │ │ │ ├── CMakeLists.txt │ │ │ ├── POSCAR │ │ │ ├── check_output.py │ │ │ ├── input │ │ │ └── output_ref.json │ │ │ ├── 2 │ │ │ ├── CMakeLists.txt │ │ │ ├── POSCAR │ │ │ ├── check_output.py │ │ │ ├── input │ │ │ └── output_ref.json │ │ │ └── CMakeLists.txt │ ├── md │ │ └── Analyze.ipynb │ ├── nb │ │ ├── Conductivity.ipynb │ │ ├── Diffusion.ipynb │ │ ├── Ewald FFT Convergence.ipynb │ │ ├── Ewald N scaling.ipynb │ │ ├── FFT convergence.ipynb │ │ ├── Gaussian analytic.ipynb │ │ ├── Poisson Gaussian Convergence.ipynb │ │ └── Radial Neutralizing Density.ipynb │ ├── ofmd_fft.f90 │ ├── p631ss.txt │ ├── plot_ra.py │ ├── test_arpack.f90 │ ├── test_basis.f90 │ ├── test_basis_sto.f90 │ ├── test_bessel.f90 │ ├── test_brent.f90 │ ├── test_ewald.f90 │ ├── test_ewald2.f90 │ ├── test_ewald3.f90 │ ├── test_ewald4.f90 │ ├── test_ewald5.f90 │ ├── test_ewald6.f90 │ ├── test_fe_he.f90 │ ├── test_fe_ne.f90 │ ├── test_fe_ra.f90 │ ├── test_fe_ra2.f90 │ ├── test_fermi_dirac.f90 │ ├── test_ffte.f90 │ ├── test_fftw.f90 │ ├── test_fftw_c.c │ ├── test_fm.f90 │ ├── test_fourier.f90 │ ├── test_gaunt.f90 │ ├── test_gaussians_atoms.f90 │ ├── test_gaussians_molecules.f90 │ ├── test_ijkl.f90 │ ├── test_linregress.f90 │ ├── test_md.f90 │ ├── test_mkl.f90 │ ├── test_ofmd_fft_fe.f90 │ ├── test_parpack.f90 │ ├── test_petsc.f90 │ ├── test_poisson_fft.f90 │ ├── test_random.f90 │ ├── test_sparse.f90 │ ├── test_sto.f90 │ ├── test_sto_be.f90 │ ├── test_sto_be3.f90 │ ├── test_sto_be4.f90 │ ├── test_sto_be5.f90 │ ├── test_sto_be6.f90 │ ├── test_sto_be8.f90 │ ├── test_sto_he.f90 │ ├── test_sto_he2.f90 │ ├── test_sto_he3.f90 │ ├── test_sto_he4.f90 │ ├── test_sto_he5.f90 │ ├── test_sto_hm.f90 │ ├── test_sto_mg.f90 │ ├── test_sto_mg6.f90 │ ├── test_sto_ne.f90 │ ├── test_sto_ne4.f90 │ ├── test_sto_ne5.f90 │ ├── test_sto_ne6.f90 │ ├── test_sto_ne7.f90 │ ├── test_sto_ra.f90 │ ├── test_sto_xe.f90 │ ├── test_umfpack.f90 │ ├── test_umfpack_c.c │ ├── test_umfpack_factorize.f90 │ └── thesis │ │ ├── CMakeLists.txt │ │ ├── GTO Convergence.ipynb │ │ ├── Plots.ipynb │ │ ├── STO Convergence.ipynb │ │ ├── be_eigs_D.txt │ │ ├── fe_mg.f90 │ │ ├── fe_mg_Etot.txt │ │ ├── fe_mg_Etot_ET.txt │ │ ├── fe_mg_plot.py │ │ ├── fe_mg_plot_ET.py │ │ ├── fe_ra.f90 │ │ ├── fe_ra_Etot.txt │ │ ├── fe_ra_opt.f90 │ │ ├── fe_ra_plot.py │ │ ├── fe_ra_plot_dofs.py │ │ ├── fe_xe.f90 │ │ ├── mg_eigs_D.txt │ │ ├── sto_be_screen_gf.f90 │ │ ├── sto_be_screen_gf_plot.py │ │ ├── sto_mg_conv.f90 │ │ ├── sto_mg_conv_Etot.txt │ │ ├── sto_mg_screen_gf.f90 │ │ ├── sto_mg_screen_gf_plot.py │ │ ├── sto_xe_Etot.txt │ │ ├── sto_xe_conv.f90 │ │ └── sto_xe_plot_ET.py ├── types.f90 ├── umfpack.dum.f90 ├── umfpack.f90 ├── utils.f90 └── xc.f90 └── utils ├── fparser ├── generate └── units.py /.travis.yml: 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