├── CMakeLists.txt ├── CONTRIBUTORS ├── Doxyfile ├── LICENSE ├── Makefile ├── README-cmake.md ├── README.md ├── cmake ├── FindTargetLAPACK.cmake ├── autocmake_omp.cmake ├── autocmake_safeguards.cmake ├── custom_static_library.cmake ├── libefpConfig.cmake.in └── psi4OptionsTools.cmake ├── config ├── devel.inc ├── gcc-atlas-openmpi.inc ├── gcc-atlas.inc ├── gcc-netlib-openmpi.inc ├── gcc-netlib.inc ├── intel-openmpi.inc └── intel.inc ├── efpmd ├── README.md ├── libff │ ├── Makefile │ ├── ff.c │ └── ff.h ├── libopt │ ├── License.txt │ ├── Makefile │ ├── blas.f │ ├── lbfgsb.f │ ├── linpack.f │ ├── opt.c │ ├── opt.h │ └── timer.f ├── parallel.png ├── src │ ├── Makefile │ ├── cfg.c │ ├── cfg.h │ ├── common.c │ ├── common.h │ ├── efield.c │ ├── energy.c │ ├── grad.c │ ├── gtest.c │ ├── hess.c │ ├── main.c │ ├── md.c │ ├── msg.c │ ├── msg.h │ ├── opt.c │ ├── parse.c │ ├── phys.h │ ├── rand.c │ ├── rand.h │ └── sp.c └── tools │ ├── cubegen.pl │ └── trajectory.pl ├── fraglib ├── acetone.efp ├── c2h5oh.efp ├── c6h6.efp ├── ccl4.efp ├── ch3oh.efp ├── ch4.efp ├── cl2.efp ├── databases │ ├── 2aminopyridine.efp │ ├── README.md │ ├── acetamide-gp.efp │ ├── acetamide-hb.efp │ ├── aceticacid-gp.efp │ ├── aceticacid-hb.efp │ ├── adenine-stack.efp │ ├── adenine-wc.efp │ ├── ammonia.efp │ ├── benzene.efp │ ├── cyclopentane.efp │ ├── ethene.efp │ ├── ethyne.efp │ ├── formamide.efp │ ├── formicacid.efp │ ├── hydrogencyanide.efp │ ├── indole.efp │ ├── methane.efp │ ├── methanol.efp │ ├── methylamine.efp │ ├── neopentane.efp │ ├── nmethylacetamide.efp │ ├── pentane.efp │ ├── phenol.efp │ ├── pyrazine.efp │ ├── pyridine.efp │ ├── pyridone.efp │ ├── thymine-stack.efp │ ├── thymine-wc.efp │ ├── uracil-gp.efp │ ├── uracil.efp │ └── water.efp ├── dcm.efp ├── dmso.efp ├── ethane.efp ├── h2.efp ├── h2o.efp ├── makefp.inp ├── nh3.efp ├── pentacene.efp └── tetracene.efp ├── interface ├── efp.f90 └── readme.txt ├── src ├── Makefile ├── aidisp.c ├── balance.c ├── balance.h ├── clapack.c ├── clapack.h ├── disp.c ├── efp.c ├── efp.h ├── elec.c ├── elec.h ├── electerms.c ├── int.c ├── int.h ├── intshift.h ├── log.c ├── log.h ├── mathutil.h ├── parse.c ├── pol.c ├── poldirect.c ├── private.h ├── stream.c ├── stream.h ├── swf.c ├── swf.h ├── terms.h ├── util.c ├── util.h └── xr.c └── tests ├── Makefile ├── benchmark ├── water-125-grad.in ├── water-125-sp.in ├── water-3375-grad.in └── water-3375-sp.in ├── constraint_1.in ├── constraint_2.in ├── constraint_3.in ├── crambin ├── crambin.efp ├── crambin.xyz └── opt.in ├── disp_1a.in ├── disp_1b.in ├── disp_1c.in ├── disp_2a.in ├── disp_2b.in ├── disp_3a.in ├── disp_3b.in ├── efield.in ├── elec_1a.in ├── elec_1b.in ├── elec_1c.in ├── elec_2a.in ├── elec_2b.in ├── elec_3a.in ├── elec_3b.in ├── grad_1.in ├── hess_1.in ├── md_1.in ├── md_2.in ├── md_3.in ├── opt_1.in ├── pol_1a.in ├── pol_1b.in ├── pol_2a.in ├── pol_2b.in ├── pol_3a.in ├── pol_3b.in ├── qm_1a.in ├── qm_1b.in ├── qm_2a.in ├── qm_2b.in ├── run.sh ├── sp_1.in ├── total_1a.in ├── 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