├── .gitattributes ├── .github └── workflows │ └── ci.yml ├── .gitignore ├── .readthedocs.yaml ├── AMES_CS2_Pot_Alex.f90 ├── README.md ├── accuracy.f90 ├── diag.f90 ├── dipole.f90 ├── docs ├── Makefile ├── make.bat ├── requirements.txt └── source │ ├── KEO.rst │ ├── basic-fun_XY2.rst │ ├── basic_functions_example.rst │ ├── basissets.rst │ ├── benchmarks.rst │ ├── checkpoints.rst │ ├── compile.rst │ ├── conf.py │ ├── dipoles.rst │ ├── favicon.ico │ ├── features.rst │ ├── frames.rst │ ├── glossary.rst │ ├── img │ ├── A2B2.jpg │ ├── C2H4.jpg │ ├── C2H4_coords.jpg │ ├── C2H4_zmat.jpg │ ├── CH3Cl.jpg │ ├── CH4_zmat-4.jpg │ ├── CH4_zmat-4_s.jpg │ ├── H2CO.jpg │ ├── H2CO_zmat-2.jpg │ ├── H2CS_coords.jpg │ ├── H2O2-bisector.jpg │ ├── H2O2_3_dysplays.jpg │ ├── HOOH_frame_DMF.jpg │ ├── HOOH_zmat.jpg │ ├── NH2D.png │ ├── NH3.jpg │ ├── NHD2.png │ ├── PH3.jpg │ ├── X2Y2_zmat-2.jpg │ ├── X2Y2_zmat_2.jpg │ ├── XY2-bisect_r-alpha.jpg │ ├── XY2-r-rho-z.jpg │ ├── XY2.jpg │ ├── XY2_dm-pq.jpg │ ├── XY2_rot_from_Eckart.jpg │ ├── XY3_DMF_frame_rigid.jpg │ ├── XY3_equil_delta.jpg │ ├── XY3_zmat_0.jpg │ ├── XY3_zmat_1.jpg │ ├── XY4.jpg │ ├── XYZ-R2-Z-R1-RHO.jpg │ ├── XYZ-pqy_DM.jpg │ ├── XYZ-r1.jpg │ ├── XYZ-r2.jpg │ ├── XYZ.jpg │ ├── XYZ_frame_R1-Z-R2-RHO.jpg │ ├── block_diag_small.png │ └── umbrella.jpg │ ├── index.rst │ ├── input │ ├── 14N-1H3__BYTe__TROVE__step1.inp │ ├── 14N2-16O__TYM__TROVE-input-step1.model │ ├── 16O-12C-32S__OYT8__TROVE.model │ ├── 1H2-12C-16O__AYTY__TROVE.inp │ ├── 1H3-16O_p__eXeL__model-TROVE.inp │ ├── 31P-1H3__SAlTY__TROVE.model │ ├── 39K-16O-1H__OYT4_model_TROVE.inp │ ├── 7Li-16O-1H__OYT7__TROVE.model │ ├── CO2_bisect_xyz_step1.inp │ ├── CaOH_Koput_step1.inp │ ├── H2CS_zxy2_morse_cos_step1.inp │ ├── H2S_EKE_basic-functions_step1.inp │ ├── HOOH_step1.inp │ ├── KOH_OYT4_model_TROVE.inp │ ├── NH3_BYTe_morbid_11_step1.inp │ ├── NH3_BYTe_step1.inp │ ├── SO2_morbid_step1.inp │ ├── SiH2_XY2_MORSE_COS_step1.inp │ ├── external.chk │ ├── h2s_step1.inp │ ├── kinetic.chk │ ├── lioh_trove_koput_step1.inp │ ├── ocs_cbs-hl-ref02-pes_new-dip_step1.inp │ ├── potential.chk │ └── trans-31P2-1H2__OY-Trans__TROVE.inp │ ├── intro.rst │ ├── kinetic.rst │ ├── license.rst │ ├── linelist.rst │ ├── molecules.rst │ ├── newmolecules.rst │ ├── outputs.rst │ ├── potentials.rst │ ├── quantumnumbers.rst │ ├── quickstart.rst │ ├── references.rst │ ├── refinement.rst │ ├── richmol.rst │ ├── symmetry.rst │ ├── theory.rst │ └── zmatrix.rst ├── exe └── j-trove_1210_linux.x.zip ├── extfield.f90 ├── fields.f90 ├── fwigxjpf.f90 ├── grid.f90 ├── input.f90 ├── inputs ├── C3H6 │ ├── C3H6_sym_11.inp │ ├── C3H6_sym_12.inp │ └── C3H6_sym_rho_12.inp ├── CH3OH │ ├── CH3OH_01.inp │ ├── CH3OH_Bowman_01.inp │ ├── CH3OH_Bowman_02.inp │ ├── CH3OH_PES_CH3OH_1d-11_pot4_01_step1c.inp │ └── ch3oh_r-tau-chi_02.inp ├── CO2 │ ├── CO2-AMES-13_C2v_P12_step1.inp │ ├── CO2-AMES-13_C2v_P12_step1b.inp │ ├── CO2-AMES-13_C2v_P12_step2.inp │ ├── CO2-AMES-13_C2v_P12_step3_J0.inp │ ├── CO2-AMES-13_C2v_P12_step3_J1.inp │ ├── CO2-AMES-13_C2v_P12_step3_J4.inp │ ├── co2_gtens_corr_step1s.inp │ ├── co2_gtensnucl_step1.inp │ └── g-tensors │ │ ├── README │ │ ├── trove_extf.inp │ │ ├── trove_extf_cor.inp │ │ └── trove_extf_nuc.inp ├── H2CO │ └── h2co_iso_01.inp ├── H2CS │ ├── H2CS_Andrey_PES2_rigid_01b_basic.inp │ └── kinetic.chk ├── H2O │ └── H2O_EKE_SR1_P56_K40_J1_step1.inp ├── H2S │ ├── h2s_01_step1a.inp │ ├── h2s_01_step2a.inp │ ├── h2s_01_step3a.inp │ └── h2s_01_step4a.inp ├── HCN │ └── HCN-PES6_DMS_02_J40_step1.inp └── SiH2 │ ├── 28Si-1H2__CATS__TROVE_step1.inp │ ├── 28Si-1H2__CATS__TROVE_step2.inp │ ├── 28Si-1H2__CATS__TROVE_step3_J0.inp │ ├── 28Si-1H2__CATS__TROVE_step3_J1.inp │ ├── 28Si-1H2__CATS__TROVE_step3_J2.inp │ └── 28Si-1H2__CATS__TROVE_step4_J0-5.inp ├── kin_abcd.f90 ├── kin_x2y2.f90 ├── kin_xy2.f90 ├── kin_zxy2.f90 ├── lapack.f90 ├── license.md ├── ltp2011_water_dipole_surface.f90 ├── makefile ├── manual ├── CombinedManual.pdf ├── CombinedManual.tex ├── Intro.tex ├── Linelists.tex ├── Molecules.tex ├── Newfeat.tex ├── Newmol.tex ├── Outputs.tex ├── Quickstart.tex ├── Science.bst ├── Theory.tex ├── pot_expand.pdf └── refinement.tex ├── me_bnd.f90 ├── me_numer.f90 ├── me_rot.f90 ├── me_str.f90 ├── mol_abcd.f90 ├── mol_c2h4.f90 ├── mol_c2h6.f90 ├── mol_c3h6.f90 ├── mol_ch3oh.f90 ├── mol_ch4.f90 ├── mol_user.f90 ├── mol_x2y2.f90 ├── mol_xy.f90 ├── mol_xy2.f90 ├── mol_xy3.f90 ├── mol_xy4.f90 ├── mol_zxy2.f90 ├── mol_zxy3.f90 ├── molecules.f90 ├── moltype.f90 ├── perturbation.f90 ├── plasma.f90 ├── pot_CH3OH_Bowman.f90 ├── pot_CO2.f90 ├── pot_CS2_ames1.f90 ├── pot_DVR3D.f90 ├── pot_H2CO_Nikitin.f90 ├── pot_H2O_Conway.f90 ├── pot_H2O_DMBE.f90 ├── pot_H2O_DVR3D_PES40K.f90 ├── pot_H3p.f90 ├── pot_H3p_MiZATeP.f90 ├── pot_HCN.f90 ├── pot_HCN_Harris.f90 ├── pot_N2O.f90 ├── pot_NH3_Egorov.f90 ├── pot_NH3_Roman.f90 ├── pot_abcd.f90 ├── pot_c2h4.f90 ├── pot_c2h6.f90 ├── pot_c3.f90 ├── pot_c3h6.f90 ├── pot_ch3oh.f90 ├── pot_ch4.f90 ├── pot_ext_const.f90 ├── pot_h216o.f ├── pot_so2.f90 ├── pot_triatom.f90 ├── pot_x2y2.f90 ├── pot_xy2.f90 ├── pot_xy3.f90 ├── pot_xy4.f90 ├── pot_zxy2.f90 ├── pot_zxy3.f90 ├── prop_xy2.f90 ├── prop_xy2_quad.f90 ├── prop_xy2_spinrot.f90 ├── prop_xy2_spinspin.f90 ├── refinement.f90 ├── richmol_data.f90 ├── rotme_cart_tens.f90 ├── symmetry.f90 ├── test ├── Pipfile ├── Pipfile.lock ├── compare_results.py ├── download_benchmarks.sh ├── run_regression_tests.sh ├── scripts │ └── H2CO │ │ ├── compare_results.sh │ │ └── run_benchmark.sh └── setup.py ├── this_is_makefile └── makefile_dial_intel ├── timer.f90 ├── tran.f90 ├── trove.f90 └── wigxjpf-1.5 ├── CHANGELOG ├── COPYING ├── COPYING.LESSER ├── Makefile ├── README ├── cfg └── wigxjpf_config.h ├── example ├── csimple.c ├── csimple.good ├── evaltable.huge.good ├── evaltable.large.good ├── evaltable.sh ├── evaltable.small.good ├── fsimple.f ├── fsimple.good ├── pysimple.good ├── pysimple.py └── wigxjpf.c ├── inc ├── fpsimplexj.h ├── wigxjpf.h └── wigxjpf_quadmath.h ├── pywigxjpf ├── __init__.py ├── pywigxjpf.py └── setup.py └── src ├── c_wrap.c ├── c_wrap.h ├── c_wrap_float128.c ├── calc.c ├── calc.h ├── calc_dbl.h ├── calc_float128.c ├── calc_minmax.h ├── fortran_wrap.c ├── fpsimple.c ├── fpsimple_log.c ├── fpsimple_precalc.c ├── fwigxjpf.f ├── multi_word_int.h ├── multi_word_int_dbl.h ├── multi_word_int_float128.h ├── prime_factor.c ├── prime_factor.h ├── test_cc_dbl.c └── trivial_zero.c /.gitattributes: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Trovemaster/TROVE/HEAD/.gitattributes -------------------------------------------------------------------------------- /.github/workflows/ci.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Trovemaster/TROVE/HEAD/.github/workflows/ci.yml -------------------------------------------------------------------------------- /.gitignore: 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