├── .gitignore ├── Makefile ├── PROFESS3_manual.docx ├── PROFESS3_manual.pdf ├── PROFESS3_structure.pdf ├── README.md ├── Source ├── CBSpline.f90 ├── CINEB.f90 ├── CalForce.f90 ├── CalPotential.f90 ├── CalStress.f90 ├── CellInfo.f90 ├── CellOptimizers.f90 ├── Constants.f90 ├── Ewald.f90 ├── Fourier.f90 ├── Fourier_para_v1.f90 ├── Fourier_v1.f90 ├── Hartree.f90 ├── Initializer.f90 ├── IonElectron.f90 ├── IonElectronSpline.f90 ├── IonOptBFGS.f90 ├── IonOptCG2.f90 ├── IonOptCON.f90 ├── IonOptQui.f90 ├── IonOptimizers.f90 ├── KEDF_CAT.f90 ├── KEDF_DenDec.f90 ├── KEDF_EvW.f90 ├── KEDF_GGA.f90 ├── KEDF_HC10.f90 ├── KEDF_KernelODE.f90 ├── KEDF_MGP.f90 ├── KEDF_MGPkernel.f90 ├── KEDF_Q.f90 ├── KEDF_TF.f90 ├── KEDF_VW.f90 ├── KEDF_WGC.f90 ├── KEDF_WGCD.f90 ├── KEDF_WGCkernel.f90 ├── KEDF_WT.f90 ├── KEDF_WTkernel.f90 ├── LocalPseudoPot.f90 ├── MPI_Functions.f90 ├── MathDCsrch.f ├── MathDCstep.f ├── MathFunctions.f90 ├── MathLBFGS.f ├── MathLNsrch.f90 ├── MathNMS.f90 ├── MathRKsuite.f ├── MathSplines.f90 ├── MolecularDynamics.f90 ├── MolecularDynamicsNPT.f90 ├── MolecularDynamicsNVE.f90 ├── MolecularDynamicsNVT.f90 ├── Neighbor.f90 ├── Optimizer.f90 ├── Output.f90 ├── OutputFiles.f90 ├── PROFESS.f90 ├── PROFESS_CoreDensityG.cpp ├── PlaneWave.f90 ├── ReadAtomDen.f90 ├── ReadInputFile.f90 ├── ReadIonFile.f90 ├── RefreshCell.f90 ├── RefreshIons.f90 ├── Report.f90 ├── RhoConvert.f90 ├── RhoDirBFGS.f90 ├── RhoDirCG.f90 ├── RhoDirNew.f90 ├── RhoLineSearch.f90 ├── RhoOptLOG.f90 ├── RhoOptN.f90 ├── RhoOptSCG.f90 ├── RhoOptSTN.f90 ├── RhoOptimizers.f90 ├── SetupFFT.f90 ├── SetupKEDF.f90 ├── System.f90 ├── Timer.f90 ├── XC_LDA.f90 └── XC_PBE.f90 └── test ├── optCell ├── al_HC.lda.recpot ├── displaced.inpt ├── displaced.ion ├── run.sh └── sampleoutput │ ├── displaced.final.geom │ ├── displaced.out │ └── standard.out ├── optDen ├── Al4.ion ├── al_HC.lda.recpot ├── run.sh ├── sample.output └── test.inpt ├── optDenLap ├── Si1sc.ion ├── si.lda.recpot ├── testPGSL025Si.inpt └── testPGSL025Si.outref └── optIon ├── al_HC.lda.recpot ├── displaced.inpt ├── displaced.ion ├── run.sh └── sampleoutput ├── displaced.final.geom ├── displaced.out └── standard.out /.gitignore: -------------------------------------------------------------------------------- 1 | *.mod 2 | -------------------------------------------------------------------------------- /Makefile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/EACcodes/PROFESS/HEAD/Makefile -------------------------------------------------------------------------------- /PROFESS3_manual.docx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/EACcodes/PROFESS/HEAD/PROFESS3_manual.docx -------------------------------------------------------------------------------- /PROFESS3_manual.pdf: -------------------------------------------------------------------------------- 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