Psi4
File List
Here is a list of all files with brief descriptions:
o*3coverlap.cc
o*3coverlap.h
o*3d_array.ccRoutines for 3d arrays
o*3d_sort.ccEnter brief description of file here
o*3index.h
o*4mat_irrep_print.ccEnter brief description of file here
o*a_spinad.cc
o*adc.cc
o*adc.h
o*adc_main.cc
o*add_core_ROHF.ccEnter brief description of file here
o*add_core_UHF.ccEnter brief description of file here
o*add_ref.ccEnter brief description of file here
o*add_ref_RHF.ccEnter brief description of file here
o*add_ref_ROHF.ccEnter brief description of file here
o*add_ref_UHF.ccEnter brief description of file here
o*ael.ccEnter brief description of file here
o*aio_handler.cc
o*aiohandler.h
o*mcscf/algebra_interface.cc
o*psimrcc/algebra_interface.cc
o*mcscf/algebra_interface.h
o*psimrcc/algebra_interface.h
o*mcscf/algebra_interface_mangle.h
o*psimrcc/algebra_interface_mangle.h
o*ccenergy/amp_write.ccWrite the amplitudes from ccenergy
o*cceom/amp_write.ccPrint out converged right-hand eigenvectors amp_write_RHF() amp_write_UHF() amp_write_ROHF() int namps = number of amplitudes to be printed
o*ccresponse/amp_write.ccWrite the amplitudes from ccresponse
o*amplitudes.cc
o*amps_write.cc
o*ccenergy/analyze.ccEnter brief description of file here
o*ccresponse/analyze.ccEnter brief description of file here
o*angularmomentum.cc
o*angularmomentum.h
o*ccenergy/AO_contribute.ccEnter brief description of file here
o*dcft/AO_contribute.cc
o*approx_diag_mohess_oo.cc
o*approx_diag_mohess_vo.cc
o*apps.cc
o*apps.h
o*dfocc/arrays.cc
o*occ/arrays.cc
o*dfocc/arrays.h
o*occ/arrays.h
o*atom_data.ccAtom_data.cc : initialize static class members in atom_data.h
o*atom_data.h
o*b2brepl.ccContains code to do block-to-block single replacement lists
o*b_spinad.cc
o*back_trans.cc
o*basisset.cc
o*basisset.h
o*benchmark.cc
o*benchmark.h
o*bend.cc
o*bend.hBEND class declaration
o*bessel.cc
o*bessel.h
o*BL2_AO.ccEnter brief description of file here
o*fnocc/blas.cc
o*psimrcc/blas.cc
o*fnocc/blas.h
o*psimrcc/blas.hA class to perform contractions
o*blas_algorithms.cc
o*blas_compatibile.cc
o*blas_diis.cc
o*blas_interface.cc
o*blas_intfc.ccThe PSI3 BLAS1 interface routines
o*blas_intfc23.ccInterface to all BLAS routinesAutogenerated by Rob Parrish on 1/24/2011
o*blas_intfc23_mangle.hThe PSI3 BLAS2 and BLAS3 interface routines
o*blas_intfc_mangle.hThe PSI3 BLAS1 interface routines
o*blas_mangle.h
o*blas_parser.cc
o*blas_solve.cc
o*libciomr/block_matrix.ccAllocate a blocked (memory-contiguous) 2D matrix of doubles
o*libdpd/block_matrix.ccEnter brief description of file here
o*mcscf/block_matrix.cc
o*block_matrix.h
o*block_vector.cc
o*block_vector.h
o*BT2.ccEnter brief description of file here
o*BT2_AO.ccEnter brief description of file here
o*buf4_axpbycz.ccEnter brief description of file here
o*buf4_axpy.ccEnter brief description of file here
o*buf4_close.ccEnter brief description of file here
o*buf4_copy.ccEnter brief description of file here
o*buf4_dirprd.ccEnter brief description of file here
o*buf4_dot.ccEnter brief description of file here
o*buf4_dot_self.ccEnter brief description of file here
o*buf4_dump.ccEnter brief description of file here
o*buf4_init.ccEnter brief description of file here
o*buf4_mat_irrep_close.ccEnter brief description of file here
o*buf4_mat_irrep_close_block.ccEnter brief description of file here
o*buf4_mat_irrep_init.ccEnter brief description of file here
o*buf4_mat_irrep_init_block.ccEnter brief description of file here
o*buf4_mat_irrep_rd.ccEnter brief description of file here
o*buf4_mat_irrep_rd_block.ccEnter brief description of file here
o*buf4_mat_irrep_row_close.ccEnter brief description of file here
o*buf4_mat_irrep_row_init.ccEnter brief description of file here
o*buf4_mat_irrep_row_rd.ccEnter brief description of file here
o*buf4_mat_irrep_row_wrt.ccEnter brief description of file here
o*buf4_mat_irrep_row_zero.ccEnter brief description of file here
o*buf4_mat_irrep_shift13.ccEnter brief description of file here
o*buf4_mat_irrep_shift31.ccEnter brief description of file here
o*buf4_mat_irrep_wrt.ccEnter brief description of file here
o*buf4_mat_irrep_wrt_block.ccEnter brief description of file here
o*buf4_print.ccEnter brief description of file here
o*buf4_scm.ccEnter brief description of file here
o*buf4_scmcopy.ccEnter brief description of file here
o*buf4_sort.ccEnter brief description of file here
o*buf4_sort_axpy.ccEnter brief description of file here
o*buf4_sort_ooc.ccEnter brief description of file here
o*buf4_symm.ccEnter brief description of file here
o*buf4_symm2.ccEnter brief description of file here
o*buf4_trace.cc
o*buf_close.cc
o*buf_fetch.cc
o*buf_flush.cc
o*buf_init.cc
o*buf_put.cc
o*buf_wrt.cc
o*buf_wrt_mat.cc
o*buf_wrt_val.cc
o*build_A.ccEnter brief description of file here
o*build_A_RHF.ccEnter brief description of file here
o*build_A_ROHF.ccEnter brief description of file here
o*build_A_UHF.ccEnter brief description of file here
o*build_ex_tdensity.ccEnter brief description of file here
o*build_X.ccEnter brief description of file here
o*build_Z.ccEnter brief description of file here
o*build_Z_RHF.ccEnter brief description of file here
o*build_Z_ROHF.ccEnter brief description of file here
o*build_Z_UHF.ccEnter brief description of file here
o*cceom/c_clean.ccEnter brief description of file here
o*cclambda/c_clean.ccEnter brief description of file here
o*c_sort.cc
o*ccdensity/cache.ccEnter brief description of file here
o*ccenergy/cache.ccEnter brief description of file here
o*cceom/cache.ccEnter brief description of file here
o*cchbar/cache.ccEnter brief description of file here
o*cclambda/cache.ccEnter brief description of file here
o*ccresponse/cache.ccEnter brief description of file here
o*cctransort/cache.cc
o*cctriples/cache.ccEnter brief description of file here
o*calc_d.ccEnter brief description of file here
o*cart.ccCart class definition ; for xyz coordinate on an atom
o*cart.hCART class declaration for a cartesian coordinate on an atom
o*cartesianiter.cc
o*cartesianiter.h
o*cc2_faeL2.ccEnter brief description of file here
o*cc2_faeT2.ccEnter brief description of file here
o*cc2_fmiL2.ccEnter brief description of file here
o*cc2_fmiT2.ccEnter brief description of file here
o*cc2_Gai.ccEnter brief description of file here
o*cceom/cc2_hbar_extra.ccEnter brief description of file here
o*cclambda/cc2_hbar_extra.ccEnter brief description of file here
o*ccresponse/cc2_hbar_extra.ccEnter brief description of file here
o*cc2_L1.ccEnter brief description of file here
o*cc2_L2.ccEnter brief description of file here
o*cc2_LHX1Y1.ccEnter brief description of file here
o*cc2_LHX1Y2.ccEnter brief description of file here
o*cc2_sigma.ccEnter brief description of file here
o*cc2_sort_X.ccEnter brief description of file here
o*cc2_t2.ccEnter brief description of file here
o*ccenergy/cc2_Wabei.ccEnter brief description of file here
o*cchbar/cc2_Wabei.ccEnter brief description of file here
o*cc2_WabeiT2.ccEnter brief description of file here
o*cc2_WabijT2.ccEnter brief description of file here
o*cc2_Wmbej.ccEnter brief description of file here
o*ccenergy/cc2_Wmbij.ccEnter brief description of file here
o*cchbar/cc2_Wmbij.ccEnter brief description of file here
o*cc2_WmbijT2.ccEnter brief description of file here
o*cc2_Wmnij.ccEnter brief description of file here
o*cc2_X1.ccEnter brief description of file here
o*cc2_X2.ccEnter brief description of file here
o*cc2_Zmbej.ccEnter brief description of file here
o*cc3.ccEnter brief description of file here
o*cc3_HC1.ccEnter brief description of file here
o*cc3_HC1ET1.ccEnter brief description of file here
o*cc3_HET1.ccEnter brief description of file here
o*cc3_l3l1.ccEnter brief description of file here
o*cc3_l3l2.ccEnter brief description of file here
o*cc3_sigma_RHF.ccEnter brief description of file here
o*cc3_sigma_RHF_ic.ccEnter brief description of file here
o*cc3_sigma_UHF.ccEnter brief description of file here
o*cc3_t3x.ccEnter brief description of file here
o*cc3_t3z.ccEnter brief description of file here
o*cc3_Wabei.ccEnter brief description of file here
o*cc3_Wamef.ccEnter brief description of file here
o*cc3_Wmbij.ccEnter brief description of file here
o*cc3_Wmnie.ccEnter brief description of file here
o*cc3_Wmnij.ccEnter brief description of file here
o*dfocc/cc_energy.cc
o*occ/cc_energy.cc
o*cc_excited.ccDetermine if a wavefunction is a CC-excited wavefunction type
o*ccd_3index_intr.cc
o*ccd_3index_intr_low.cc
o*ccd_F_intr.cc
o*ccd_F_intr_low.cc
o*ccd_iterations.cc
o*ccd_iterations_low.cc
o*ccd_opdm.cc
o*ccd_pdm_3index_intr.cc
o*ccd_t2_amps.cc
o*ccd_t2_amps_low.cc
o*ccd_tpdm.cc
o*ccd_W_intr.cc
o*ccd_W_intr_low.cc
o*ccdensity.ccEnter brief description of file here
o*ccdl_3index_intr.cc
o*ccdl_iterations.cc
o*ccdl_l2_amps.cc
o*ccdl_W_intr.cc
o*ccenergy.ccEnter brief description of file here
o*cceom.ccEnter brief description of file here
o*cchbar.ccEnter brief description of file here
o*dfocc/ccl_energy.cc
o*occ/ccl_energy.cc
o*cclambda.ccEnter brief description of file here
o*cclambda.h
o*ccresponse.ccEnter brief description of file here
o*ccsd.cc
o*ccsd.h
o*ccsd_3index_intr.cc
o*ccsd_3index_intr_low.cc
o*ccsd_F_intr.cc
o*ccsd_F_intr_low.cc
o*ccsd_iterations.cc
o*ccsd_iterations_low.cc
o*ccsd_opdm.cc
o*ccsd_pdm_3index_intr.cc
o*ccsd_t1_amps.cc
o*ccsd_t1_amps_low.cc
o*ccsd_t2_amps.cc
o*ccsd_t2_amps_low.cc
o*ccsd_tpdm.cc
o*ccsd_triples.cc
o*ccsd_W_intr.cc
o*ccsd_W_intr_low.cc
o*ccsdl_3index_intr.cc
o*ccsdl_iterations.cc
o*ccsdl_l1_amps.cc
o*ccsdl_l2_amps.cc
o*ccsdl_W_intr.cc
o*cctransort.cc
o*ccwave.h
o*cd_ints.cc
o*CDJK.cc
o*cdsalclist.cc
o*cdsalclist.h
o*cepa_iterations.cc
o*change_namespace.cc
o*chartab.cc
o*check_ortho.ccEnter brief description of file here
o*cceom/check_sum.ccEnter brief description of file here
o*cclambda/check_sum.ccEnter brief description of file here
o*cholesky.cc
o*cholesky.h
o*ci_tol.hEnter brief description of file here
o*civect.ccCode for the CI vector class
o*civect.hEnter brief description of file here
o*ciwave.cc
o*ciwave.h
o*class_macros.h
o*classify.ccEnter brief description of file here
o*libdpd/close.ccEnter brief description of file here
o*libpsio/close.cc
o*close_plugin.cc
o*combinations.cc
o*combine_ref_sep_tpdm.cc
o*combo_coordinates.ccFunctions for class handling linear combinations of simple internal or cartesian coordinates
o*combo_coordinates.hClass for a collection of linear combinations of simple internal or cartesian coordinates
o*compute_cc.ccArbitrary-order coupled-cluster code
o*compute_energy.cc
o*compute_mpn.ccEnter brief description of file here
o*compute_X.ccEnter brief description of file here
o*libiwl/config.h
o*libpsio/config.h
o*construct_sigma.cc
o*contract222.ccEnter brief description of file here
o*contract244.ccEnter brief description of file here
o*contract422.ccEnter brief description of file here
o*contract424.ccEnter brief description of file here
o*contract442.ccEnter brief description of file here
o*contract444.ccEnter brief description of file here
o*contract444_df.ccEnter brief description of file here
o*conv_mo_tei.cc
o*conv_mo_tei_direct.cc
o*conv_mo_tei_ref.cc
o*conv_mo_tei_ref_direct.cc
o*ccenergy/converged.ccEnter brief description of file here
o*cclambda/converged.ccEnter brief description of file here
o*ccresponse/converged.ccEnter brief description of file here
o*convert.cc
o*convert.h
o*coord_grad.cc
o*coordentry.cc
o*coordentry.h
o*coordinates.hHeader for coordinate classes (simple and combination)
o*core.cc
o*corr_grad.cc
o*corr_grad.h
o*corr_tpdm.cc
o*corrtab.cc
o*corrtab.h
o*count_ijk.ccEnter brief description of file here
o*coupled_pair.cc
o*cov_radii.h
o*create_new_plugin.cc
o*csg.cc
o*csg.h
o*CT2.ccEnter brief description of file here
o*cubature.cc
o*cubature.h
o*cubeprop.cc
o*cubeprop.h
o*cuhf.cc
o*cuhf.h
o*d1diag.ccEnter brief description of file here
o*d2diag.ccEnter brief description of file here
o*d_sort.cc
o*d_spinad.cc
o*david.ccIn-core Davidson-Liu diagonalization of symm matrices
o*dcd.h
o*dcft.cc
o*dcft.h
o*dcft_compute.cc
o*dcft_compute_RHF.cc
o*dcft_compute_UHF.cc
o*dcft_density_RHF.cc
o*dcft_density_UHF.cc
o*dcft_df_tensor.cc
o*dcft_energy_RHF.cc
o*dcft_energy_UHF.cc
o*dcft_gradient.cc
o*dcft_gradient_RHF.cc
o*dcft_gradient_UHF.cc
o*dcft_integrals_RHF.cc
o*dcft_integrals_UHF.cc
o*dcft_intermediates_RHF.cc
o*dcft_intermediates_UHF.cc
o*dcft_lambda_RHF.cc
o*dcft_lambda_UHF.cc
o*dcft_memory.cc
o*dcft_mp2_RHF.cc
o*dcft_mp2_UHF.cc
o*dcft_n_representability.cc
o*dcft_oo_RHF.cc
o*dcft_oo_UHF.cc
o*dcft_qc.cc
o*dcft_scf_RHF.cc
o*dcft_scf_UHF.cc
o*dcft_sort_mo_tpdm.cc
o*dcft_tau_RHF.cc
o*dcft_tau_UHF.cc
o*dcft_triples.cc
o*deanti.ccEnter brief description of file here
o*deanti_RHF.ccEnter brief description of file here
o*deanti_ROHF.ccEnter brief description of file here
o*deanti_UHF.ccEnter brief description of file here
o*debugging.cc
o*debugging.h
o*dcft/defines.h
o*dfocc/defines.h
o*occ/defines.h
o*ccenergy/denom.ccEnter brief description of file here
o*cclambda/denom.ccEnter brief description of file here
o*ccresponse/denom.ccEnter brief description of file here
o*cctransort/denom.cc
o*adc/denominator.cc
o*lib3index/denominator.cc
o*denominator.h
o*densgrid_RHF.ccEnter brief description of file here
o*deriv.cc
o*deriv.h
o*detci.ccDeterminant-based CI program
o*df_cc_residual.cc
o*df_ccsd.cc
o*df_corr.cc
o*df_helper.cc
o*df_helper.h
o*df_ref.cc
o*df_scs.cc
o*df_t1_transformation.cc
o*dfep2.cc
o*dfep2.h
o*dfgrad.cc
o*DFJK.cc
o*dfocc.cc
o*dfocc.h
o*dftensor.cc
o*dftensor.h
o*dgeev_eom.ccEnter brief description of file here
o*diag.ccEnter brief description of file here
o*diag_h.cc
o*diagnostic.ccEnter brief description of file here
o*diagonal_mohess_oo.cc
o*diagonal_mohess_vo.cc
o*diagonalize.cc
o*diagSS.ccEnter brief description of file here
o*differentiation.cc
o*ccenergy/diis.ccEnter brief description of file here
o*cclambda/diis.ccEnter brief description of file here
o*ccresponse/diis.ccEnter brief description of file here
o*dfocc/diis.cc
o*fnocc/diis.cc
o*occ/diis.cc
o*diis_RHF.ccEnter brief description of file here
o*diis_ROHF.ccEnter brief description of file here
o*diis_UHF.ccEnter brief description of file here
o*diisentry.cc
o*diisentry.h
o*diismanager.cc
o*diismanager.h
o*dijabL2.ccEnter brief description of file here
o*dijabT2.ccEnter brief description of file here
o*dimension.cc
o*dimension.h
o*dipole.cc
o*dipole.h
o*DirectJK.cc
o*dirprd_block.ccTake a direct product of two matrices
o*DiskJK.cc
o*disp20.cc
o*disp21.cc
o*disp22sdq.cc
o*disp22t.cc
o*disp2ccd.cc
o*disp30.cc
o*dispersion.cc
o*dispersion.h
o*dispersion_defines.h
o*distribute.ccEnter brief description of file here
o*DL2.ccEnter brief description of file here
o*dmrgscf.cc
o*done.cc
o*dot13.ccEnter brief description of file here
o*dot14.ccEnter brief description of file here
o*dot23.ccEnter brief description of file here
o*dot24.ccEnter brief description of file here
o*dot_block.ccTake dot product of two block matrices
o*dpd.cc
o*libdpd/dpd.hEnter brief description of file here
o*occ/dpd.h
o*dpdmospace.cc
o*dpdmospace.h
o*DT2.ccEnter brief description of file here
o*dump_RHF.ccEnter brief description of file here
o*dump_ROHF.ccEnter brief description of file here
o*dump_UHF.ccEnter brief description of file here
o*dx_read.cc
o*dx_write.cc
o*e_sort.cc
o*e_spinad.cc
o*EaT_RHF.cc
o*ecpint.cc
o*ecpint.h
o*effective_mograd.cc
o*efp.cc
o*efp.h
o*efp_solver.cc
o*efp_solver.h
o*efpmultipolepotential.cc
o*efpmultipolepotential.h
o*eigout.ccPrint eigenvectors and eigenvalues
o*eigsort.ccSort eigenvalues and eigenvectors in ascending or descending order
o*eivout.ccPrint eigenvectors and eigenvalues to output file
o*ekt_ea.cc
o*ekt_ip.cc
o*electricfield.cc
o*electricfield.h
o*electrostatic.cc
o*electrostatic.h
o*element_to_Z.hConvert element name or symbol to atomic number
o*elst10.cc
o*elst12.cc
o*elst13.cc
o*ccdensity/energy.ccCalculates the one- and two-electron CC energies using the coresponding one- and two-particle density matrices
o*ccenergy/energy.ccEnter brief description of file here
o*energy_RHF.ccCalculates the one- and two-electron CC energies using the coresponding one- and two-particle density matrices
o*energy_ROHF.ccCalculates the one- and two-electron CC energies using the coresponding one- and two-particle density matrices
o*energy_UHF.ccCalculates the one- and two-electron CC energies using the coresponding one- and two-particle density matrices
o*ep2_ip.cc
o*erd_eri.cc
o*erd_eri.h
o*eri.cc
o*eri.h
o*eribase.cc
o*libdpd/error.ccEnter brief description of file here
o*libpsio/error.cc
o*ET2.ccEnter brief description of file here
o*ET_AAA.ccEnter brief description of file here
o*ET_AAB.ccEnter brief description of file here
o*ET_ABB.ccEnter brief description of file here
o*ET_BBB.ccEnter brief description of file here
o*ET_RHF.cc
o*ET_UHF_AAA.ccEnter brief description of file here
o*ET_UHF_AAB.ccEnter brief description of file here
o*ET_UHF_ABB.ccEnter brief description of file here
o*ET_UHF_BBB.ccEnter brief description of file here
o*ex_oscillator_strength.ccEnter brief description of file here
o*ex_rotational_strength.ccEnter brief description of file here
o*ex_sort_td_rohf.ccEnter brief description of file here
o*ex_sort_td_uhf.ccEnter brief description of file here
o*ex_td_cleanup.ccEnter brief description of file here
o*ex_td_print.ccEnter brief description of file here
o*ex_td_setup.ccEnter brief description of file here
o*ex_tdensity.ccEnter brief description of file here
o*ex_tdensity_intermediates.ccEnter brief description of file here
o*exception.cc
o*exception.h
o*exch-disp20.cc
o*exch-disp30.cc
o*exch-ind-disp30.cc
o*exch-ind20.cc
o*exch-ind30.cc
o*exch10.cc
o*exch11.cc
o*exch12.cc
o*export_benchmarks.cc
o*export_blas_lapack.cc
o*export_cubeprop.cc
o*export_efp.cc
o*export_fock.cc
o*export_functional.cc
o*export_mints.cc
o*export_misc.cc
o*export_oeprop.cc
o*export_options.cc
o*export_plugins.cc
o*export_psio.cc
o*export_wavefunction.cc
o*extern.cc
o*extern.h
o*F.ccEnter brief description of file here
o*f_sort.cc
o*libfunctional/factory.cc
o*libmints/factory.cc
o*factory.h
o*Fae.ccEnter brief description of file here
o*FaeL2.ccEnter brief description of file here
o*FaetT2.ccEnter brief description of file here
o*Fai.ccEnter brief description of file here
o*fb_frag.cc
o*fb_frag.h
o*fd_1_0.ccFd_1_0(): compute gradient using energies and finite-differences
o*fd_freq_0.ccFd_freq_0(): compute frequencies from energies
o*fd_freq_1.ccFd_freq_1(): compute frequencies from gradients
o*fd_geoms_1_0.ccFd_geoms_1_0(): returns geometries necessary for finite-difference computation of gradients from energies; puts undisplaced geometry last in list
o*fd_geoms_freq_0.ccFd_geoms_freq_0(): returns geometries necessary for finite-difference computation of second derivatives from energies; puts undisplaced geometry last in list
o*fd_geoms_freq_1.ccFd_geoms_freq_1(): returns geometries necessary for finite-difference computation of frequencies from gradients; puts undisplaced geometry last in list
o*fd_misc.cc
o*FDD.ccEnter brief description of file here
o*fdds_disp.cc
o*fdds_disp.h
o*file2_axpbycz.ccEnter brief description of file here
o*file2_axpy.ccEnter brief description of file here
o*file2_cache.ccEnter brief description of file here
o*file2_close.ccEnter brief description of file here
o*file2_copy.ccEnter brief description of file here
o*file2_dirprd.ccEnter brief description of file here
o*file2_dot.ccEnter brief description of file here
o*file2_dot_self.ccEnter brief description of file here
o*file2_init.ccEnter brief description of file here
o*file2_mat_close.ccEnter brief description of file here
o*file2_mat_init.ccEnter brief description of file here
o*file2_mat_print.ccEnter brief description of file here
o*file2_mat_rd.ccEnter brief description of file here
o*file2_mat_wrt.ccEnter brief description of file here
o*file2_print.ccEnter brief description of file here
o*file2_scm.ccEnter brief description of file here
o*file2_trace.ccEnter brief description of file here
o*file4_cache.ccEnter brief description of file here
o*file4_close.ccEnter brief description of file here
o*file4_init.ccEnter brief description of file here
o*file4_init_nocache.ccEnter brief description of file here
o*file4_mat_irrep_close.ccEnter brief description of file here
o*file4_mat_irrep_init.ccEnter brief description of file here
o*file4_mat_irrep_rd.ccEnter brief description of file here
o*file4_mat_irrep_rd_block.ccEnter brief description of file here
o*file4_mat_irrep_row_close.ccEnter brief description of file here
o*file4_mat_irrep_row_init.ccEnter brief description of file here
o*file4_mat_irrep_row_rd.ccEnter brief description of file here
o*file4_mat_irrep_row_wrt.ccEnter brief description of file here
o*file4_mat_irrep_row_zero.ccEnter brief description of file here
o*file4_mat_irrep_wrt.ccEnter brief description of file here
o*file4_mat_irrep_wrt_block.ccEnter brief description of file here
o*file4_print.ccEnter brief description of file here
o*file_build.ccEnter brief description of file here
o*filemanager.cc
o*filescfg.cc
o*fill_sym_matrix.ccFill a symmetric matrix from a lower triangle
o*findif.h
o*fisapt.cc
o*fisapt.h
o*fittingmetric.cc
o*fjt.cc
o*fjt.h
o*flin.ccLinear equation solver for A * x = b
o*Fme.ccEnter brief description of file here
o*Fmi.ccEnter brief description of file here
o*FmiL2.ccEnter brief description of file here
o*FmitT2.ccEnter brief description of file here
o*fnocc.cc
o*cctransort/fock.cc
o*dfocc/fock.cc
o*fock_alpha.cc
o*fock_beta.cc
o*fock_build.ccEnter brief description of file here
o*fock_so.cc
o*fold.ccEnter brief description of file here
o*fold_RHF.ccEnter brief description of file here
o*fold_ROHF.ccEnter brief description of file here
o*fold_UHF.ccEnter brief description of file here
o*follow_root.ccEnter brief description of file here
o*form_df_ints.ccEnter brief description of file here
o*form_diagonal.ccEnter brief description of file here
o*form_ov.ccForm OV arrays of Bendazzoli and Evangelisti, JCP 98, 3141 (1993)
o*frac.cc
o*frag.ccFragment (molecule) class
o*frag.h
o*frag_apply_frozen_constraints.ccApply constraints specified by given strings
o*frag_disp.ccDisplace fragment geometry only dq changes to values of coordinates
o*frag_H_guess.cc
o*frag_natural.ccFunction in frag class to generate natural combinations. Not yet complete
o*frag_print.ccFRAG member functions for printing and string definitions
o*Frozen.hEnter brief description of file here
o*frozen_natural_orbitals.cc
o*frozen_natural_orbitals.h
o*FSD.ccEnter brief description of file here
o*FT2.ccEnter brief description of file here
o*FT2_cc2.ccEnter brief description of file here
o*functional.cc
o*functional.h
o*ccdensity/G.ccEnter brief description of file here
o*cclambda/G.ccEnter brief description of file here
o*G_norm.ccEnter brief description of file here
o*Gabcd.ccEnter brief description of file here
o*gaussquad.cc
o*gaussquad.h
o*Gciab.ccEnter brief description of file here
o*geom_gradients_io.ccFunctions to read and write the geometry, the gradient and the Hessian
o*get_address.cc
o*get_eom_params.ccEnter brief description of file here
o*get_filename.cc
o*get_frozen.ccEnter brief description of file here
o*get_global_address.cc
o*get_length.cc
o*get_mo_info.ccThis file gets information about MOs and subspaces of them
o*ccdensity/get_moinfo.ccEnter brief description of file here
o*ccenergy/get_moinfo.ccEnter brief description of file here
o*cceom/get_moinfo.ccEnter brief description of file here
o*cchbar/get_moinfo.ccEnter brief description of file here
o*cclambda/get_moinfo.ccEnter brief description of file here
o*ccresponse/get_moinfo.ccEnter brief description of file here
o*cctriples/get_moinfo.ccEnter brief description of file here
o*dfocc/get_moinfo.cc
o*occ/get_moinfo.cc
o*get_numvols.cc
o*ccdensity/get_params.ccEnter brief description of file here
o*ccenergy/get_params.ccEnter brief description of file here
o*cceom/get_params.ccEnter brief description of file here
o*cchbar/get_params.ccEnter brief description of file here
o*cclambda/get_params.ccEnter brief description of file here
o*ccresponse/get_params.ccEnter brief description of file here
o*get_rho_params.ccEnter brief description of file here
o*get_td_params.ccEnter brief description of file here
o*get_volpath.cc
o*get_writer_file_prefix.cc
o*getIntcoFileName.cc
o*getpid.cc
o*gfock.cc
o*gfock_diag.cc
o*gfock_ea.cc
o*gfock_oo.cc
o*gfock_ov.cc
o*gfock_vo.cc
o*gfock_vv.cc
o*gftilde_vv.cc
o*Gibja.ccEnter brief description of file here
o*Gijab.ccEnter brief description of file here
o*Gijab_RHF.ccEnter brief description of file here
o*Gijab_ROHF.ccEnter brief description of file here
o*Gijab_UHF.ccEnter brief description of file here
o*Gijka.ccEnter brief description of file here
o*Gijkl.ccEnter brief description of file here
o*GL2.ccEnter brief description of file here
o*globaldefs.hEnter brief description of file here
o*ccdensity/globals.hEnter brief description of file here
o*cceom/globals.hEnter brief description of file here
o*cchbar/globals.hEnter brief description of file here
o*cclambda/globals.hEnter brief description of file here
o*ccresponse/globals.hEnter brief description of file here
o*cctriples/globals.hEnter brief description of file here
o*optking/globals.h
o*gridblock.h
o*gridblocker.h
o*gshell.cc
o*gshell.h
o*GTFockJK.cc
o*h0block.ccSome code associated with the H0block structure, which does the preconditioning for the Olsen/Davidson procedure
o*half_transform.cc
o*ccenergy/halftrans.ccEnter brief description of file here
o*cclambda/halftrans.ccEnter brief description of file here
o*hamiltonian.cc
o*hamiltonian.h
o*cceom/hbar_extra.ccEnter brief description of file here
o*cclambda/hbar_extra.ccEnter brief description of file here
o*ccresponse/hbar_extra.ccEnter brief description of file here
o*hbar_norms.ccEnter brief description of file here
o*heff.cc
o*heff.h
o*heff_diagonalize.cc
o*HET1_Wabef.ccEnter brief description of file here
o*hf.cc
o*hf.h
o*HXY.ccEnter brief description of file here
o*Iab.ccEnter brief description of file here
o*Iai.ccEnter brief description of file here
o*idmrpt2.cc
o*idmrpt2.h
o*idmrpt2_add_matrices.cc
o*idmrpt2_f_int.cc
o*idmrpt2_Heff.cc
o*idmrpt2_Heff_doubles.cc
o*idmrpt2_Heff_singles.cc
o*idmrpt2_t1_amps.cc
o*idmrpt2_t2_amps.cc
o*dfocc/idp.cc
o*occ/idp.cc
o*idp2.cc
o*idx_error.ccEnter brief description of file here
o*idx_permute.ccEnter brief description of file here
o*Iia.ccEnter brief description of file here
o*Iij.ccEnter brief description of file here
o*import_vector.ccEnter brief description of file here
o*ind-disp30.cc
o*ind20.cc
o*ind22.cc
o*ind30.cc
o*index.cc
o*index.hThis class is used to store n-tuples of MOs indices (p,q,r,..)
o*index_iterator.cc
o*index_iterator.hThis class is used to iterate over n-tuples of MOs indices (p,q,r,..)
o*index_types.h
o*libdpd/init.ccEnter brief description of file here
o*libpsio/init.cc
o*ccenergy/init_amps.ccEnter brief description of file here
o*cclambda/init_amps.ccEnter brief description of file here
o*init_array.cc
o*init_matrix.ccInitialize a matrix of doubles
o*init_tensors.cc
o*init_X.ccEnter brief description of file here
o*int_array.ccThis file includes the integer versions of several psi routines for handling arrays and matrices of doubles
o*integral.cc
o*integral.h
o*integral_class.hThis class is used to specify a class of integrals
o*integraliter.cc
o*integralparameters.cc
o*integralparameters.h
o*integrals.cc
o*integrals.h
o*integraltransform.cc
o*integraltransform.h
o*integraltransform_dpd_id.cc
o*integraltransform_functors.h
o*integraltransform_moinfo.cc
o*integraltransform_oei.cc
o*integraltransform_sort_mo_tpdm.cc
o*integraltransform_sort_so_tei.cc
o*integraltransform_sort_so_tpdm.cc
o*integraltransform_tei.cc
o*integraltransform_tei_1st_half.cc
o*integraltransform_tei_2nd_half.cc
o*integraltransform_tpdm.cc
o*integraltransform_tpdm_restricted.cc
o*integraltransform_tpdm_unrestricted.cc
o*interfrag.cc
o*interfrag.h
o*interfrag_orient.ccFunction moves the geometry of fragment B so that the interfragment coordinates have the given values
o*ints.ccEnter brief description of file here
o*intvector.cc
o*invert.ccInvert a small matrix
o*io.h
o*IRC_data.h
o*irrep.cc
o*iwl.h
o*iwl.hpp
o*jk.cc
o*jk.h
o*jk_grad.cc
o*jk_grad.h
o*kappa_diag_hess.cc
o*kappa_msd.cc
o*dfocc/kappa_orb_resp.cc
o*occ/kappa_orb_resp.cc
o*kappa_orb_resp_iter.cc
o*kappa_orb_resp_pcg.cc
o*ccdensity/kinetic.ccComputes the kinetic energy and the virial ratio for CC wave functions
o*libmints/kinetic.cc
o*kinetic.h
o*L1.ccEnter brief description of file here
o*L1FL2.ccEnter brief description of file here
o*L2.ccEnter brief description of file here
o*L3_AAA.ccEnter brief description of file here
o*L3_AAB.ccEnter brief description of file here
o*lag.ccEnter brief description of file here
o*lambda_residuals.ccEnter brief description of file here
o*Lamp_write.ccEnter brief description of file here
o*lapack_intfc.ccInterface to all LAPACK routinesAutogenerated by Rob Parrish on 1/23/2011
o*lapack_intfc.hInterface to LAPACK routinesRollin A. King and T. Daniel Crawford August 2001 - January 2002
o*lapack_intfc_mangle.hThe PSI3 LAPACK interface routines
o*lccd_iterations.cc
o*lccd_pdm_3index_intr.cc
o*lccd_t2_amps.cc
o*lccd_W_intr.cc
o*LCX.ccEnter brief description of file here
o*LHX1Y1.ccEnter brief description of file here
o*LHX1Y2.ccEnter brief description of file here
o*LHX2Y2.ccEnter brief description of file here
o*libciomr.h
o*libmoinfo.h
o*liboptions.cc
o*liboptions.h
o*liboptions_python.h
o*libpsi4util.h
o*LibXCfunctional.cc
o*LibXCfunctional.h
o*lindh_guess.cc
o*linear.cc
o*linear_algebra.ccLinear algebra functions which call lapack and blas are in global namespace and preceded with opt
o*linear_algebra.h
o*linresp.ccEnter brief description of file here
o*Lmag.ccEnter brief description of file here
o*lmp2.ccEnter brief description of file here
o*Lnorm.ccEnter brief description of file here
o*load_plugin.cc
o*ccenergy/local.ccEnter brief description of file here
o*cceom/local.ccEnter brief description of file here
o*cclambda/local.ccEnter brief description of file here
o*ccresponse/local.ccEnter brief description of file here
o*libmints/local.cc
o*local.h
o*ccenergy/Local.hEnter brief description of file here
o*cceom/Local.hEnter brief description of file here
o*cclambda/Local.hEnter brief description of file here
o*ccresponse/Local.hEnter brief description of file here
o*local2.cc
o*local2.h
o*local_guess.ccEnter brief description of file here
o*long_int_array.ccThis file includes the long integer versions of several psi routines for handling arrays and matrices of doubles
o*lowmemory_triples.cc
o*lreri.cc
o*lreri.h
o*Lsave.ccEnter brief description of file here
o*ltdensity.ccEnter brief description of file here
o*ltdensity_intermediates.ccEnter brief description of file here
o*lubksb.cc
o*ludcmp.cc
o*dcft/main.cc
o*dfocc/main.cc
o*occ/main.cc
o*psimrcc/main.cc
o*main.h
o*maketab.cc
o*dfocc/manager.cc
o*occ/manager.cc
o*manager_cd.cc
o*manybody.ccThe base class for all the many-body methods
o*manybody.h
o*manybody_denominators.ccThe base class for all the many-body methods
o*masses.h
o*mat_print.ccPrint a matrix to a file in a formatted style
o*libmints/matrix.cc
o*psimrcc/matrix.cc
o*libmints/matrix.h
o*psimrcc/matrix.h
o*matrix_addressing.cc
o*matrix_base.cc
o*matrix_base.h
o*matrix_memory_and_io.cc
o*matrix_types.h
o*matrixtmp.cc
o*matrixtmp.h
o*mcscf.cc
o*mcscf.h
o*mem.cc
o*mem.h
o*memcheck.cc
o*memfree.ccEnter brief description of file here
o*memory_manager.cc
o*memory_manager.h
o*mintshelper.cc
o*mintshelper.h
o*misc.ccEnter brief description of file here
o*mitrush_iter.ccMitrushenkov iterative scheme for RAS CI's
o*model_space.cc
o*model_space.hThis class stores all the basic info regarding the model space
o*model_space_build.cc
o*dfocc/mograd.cc
o*occ/mograd.cc
o*moinfo.cc
o*moinfo.h
o*ccdensity/MOInfo.hEnter brief description of file here
o*ccenergy/MOInfo.hEnter brief description of file here
o*cceom/MOInfo.hEnter brief description of file here
o*cchbar/MOInfo.hEnter brief description of file here
o*cclambda/MOInfo.hEnter brief description of file here
o*ccresponse/MOInfo.hEnter brief description of file here
o*cctriples/MOInfo.hEnter brief description of file here
o*moinfo_base.cc
o*moinfo_base.hThis class stores all the basic info regarding MOs
o*moinfo_mappings.cc
o*moinfo_model_space.cc
o*moinfo_scf.cc
o*moinfo_scf.hThis class stores all the basic info regarding MOs
o*moinfo_slaterdeterminant.cc
o*libmints/molecule.cc
o*optking/molecule.cc
o*libmints/molecule.h
o*optking/molecule.h
o*molecule_backstep.cc
o*molecule_fragments.ccFunctions to handle fragments
o*molecule_irc_step.cc
o*molecule_linesearch_step.ccGenerates geometries for a line-search in internal coordinates. Currently, a static line search merely displaces against the gradient in internal coordinates generating N geometries. The other two keywords control the min and the max of the largest internal coordinate displacement
o*molecule_nr_step.cc
o*molecule_prfo_step.cc
o*molecule_print.ccMolecule class functions for printing and string descriptions
o*molecule_read_coords.ccRead internal coordinates from file
o*molecule_rfo_step.cc
o*molecule_sd_step.ccSteepest-descent step for molecule
o*molecule_tests.cc
o*mom.cc
o*mospace.cc
o*mospace.h
o*dfmp2/mp2.cc
o*fnocc/mp2.cc
o*mp2.h
o*mp2_ccsd.cc
o*mp2_ccsd.h
o*mp2_ccsd_add_matrices.cc
o*mp2_ccsd_amps.cc
o*mp2_ccsd_f_int.cc
o*mp2_ccsd_t1_amps.cc
o*mp2_ccsd_t2_amps.cc
o*mp2_ccsd_w_int.cc
o*mp2_ccsd_z_int.cc
o*mp2_direct.cc
o*mp2_energy.ccEnter brief description of file here
o*mp3_pdm_3index_intr.cc
o*mp3_W_intr.cc
o*mrcc/mrcc.cc
o*psimrcc/mrcc.cc
o*mrcc.h
o*mrcc_add_matrices.cc
o*mrcc_compute.cc
o*mrcc_energy.cc
o*mrcc_f_int.cc
o*mrcc_Heff.cc
o*mrcc_pert_cbs.cc
o*mrcc_pert_triples.cc
o*mrcc_t1_amps.cc
o*mrcc_t2_amps.cc
o*mrcc_t_amps.cc
o*mrcc_tau.cc
o*mrcc_w_int.cc
o*mrcc_z_int.cc
o*mrccsd_t.cc
o*mrccsd_t.h
o*mrccsd_t_compute.cc
o*mrccsd_t_compute_restricted.cc
o*mrccsd_t_compute_spin_adapted.cc
o*mrccsd_t_form_matrices.cc
o*mrccsd_t_heff.cc
o*mrccsd_t_heff_a.cc
o*mrccsd_t_heff_a_restricted.cc
o*mrccsd_t_heff_ab.cc
o*mrccsd_t_heff_ab_restricted.cc
o*mrccsd_t_heff_b.cc
o*mrccsd_t_heff_b_restricted.cc
o*mrccsd_t_heff_restricted.cc
o*mrccsd_t_setup.cc
o*multiarr.h
o*multipoles.cc
o*multipoles.h
o*multipolesymmetry.cc
o*multipolesymmetry.h
o*nabla.cc
o*nabla.h
o*new_d1diag.ccEnter brief description of file here
o*newmm_rking.ccMatrix multiplication routine (deprecated)
o*ccdensity/norm.ccEnter brief description of file here
o*cceom/norm.ccEnter brief description of file here
o*norm_HC1.ccEnter brief description of file here
o*norm_HET1.ccEnter brief description of file here
o*normalize.ccNormalize a set of vectors
o*dfocc/occ_iterations.cc
o*occ/occ_iterations.cc
o*occwave.cc
o*occwave.h
o*ocepa_g_int.cc
o*ocepa_response_pdms.cc
o*ocepa_t2_1st_sc.cc
o*odometer.ccEnter brief description of file here
o*odometer.hEnter brief description of file here
o*oei_grad.cc
o*oeprop.cc
o*oeprop.h
o*og_addr.ccEnter brief description of file here
o*olccd_tpdm.cc
o*olddf.cc
o*olsengraph.ccEnter brief description of file here
o*olsenupdt.ccEnter brief description of file here
o*omp2_ip_poles.cc
o*omp2_opdm.cc
o*omp2_response_pdms.cc
o*omp2_t2_1st.cc
o*omp2_tpdm.cc
o*omp3_g_int.cc
o*omp3_ip_poles.cc
o*omp3_opdm.cc
o*omp3_response_pdms.cc
o*omp3_t2_1st_general.cc
o*omp3_t2_1st_sc.cc
o*omp3_tpdm.cc
o*onebody.cc
o*onebody.h
o*onepdm.ccEnter brief description of file here
o*oofp.ccOofp class
o*oofp.h
o*detci/opdm.ccEnter brief description of file here
o*fnocc/opdm.cc
o*open.cc
o*open_check.cc
o*operation.cc
o*operation.h
o*operation_compute.cc
o*operation_contraction.cc
o*operation_sort.cc
o*opt_data.ccOPT_DATA associated functions that do not do i/o
o*opt_data.h
o*opt_data_io.cc
o*opt_except.h
o*opt_params.h
o*optking.cc
o*optrot.ccCompute optical rotations using the CC linear response formalism
o*orbitalspace.cc
o*orbitalspace.h
o*ortho_Rs.ccEnter brief description of file here
o*orthog.cc
o*orthog.h
o*oscillator_strength.ccEnter brief description of file here
o*osrecur.cc
o*osrecur.h
o*cceom/overlap.ccEnter brief description of file here
o*cclambda/overlap.ccEnter brief description of file here
o*libmints/overlap.cc
o*overlap.h
o*overlap_LAMPS.ccEnter brief description of file here
o*package.h
o*pair_energies.ccEnter brief description of file here
o*pair_index.cc
o*pairnum.cc
o*pairs.hEnter brief description of file here
o*params.ccEnter brief description of file here
o*ccdensity/Params.hEnter brief description of file here
o*ccenergy/Params.hEnter brief description of file here
o*cceom/Params.hEnter brief description of file here
o*cchbar/Params.hEnter brief description of file here
o*cclambda/Params.hEnter brief description of file here
o*ccresponse/Params.hEnter brief description of file here
o*cctriples/Params.hEnter brief description of file here
o*path.cc
o*path.h
o*pertbar.ccEnter brief description of file here
o*petitelist.cc
o*petitelist.h
o*src/psi4/optking/physconst.h
o*include/psi4/physconst.h
o*pitzer2qt.cc
o*PK_workers.cc
o*PK_workers.h
o*PKJK.cc
o*PKmanagers.cc
o*PKmanagers.h
o*plugin.h
o*pointgrp.cc
o*pointgrp.h
o*points.cc
o*points.h
o*polar.ccEnter brief description of file here
o*pople.ccPople's method for solving linear equations
o*potential.cc
o*potential.h
o*potentialint.cc
o*potentialint.h
o*pragma.h
o*precondition.ccEnter brief description of file here
o*prepare4grad.cc
o*prepare_tensors.cc
o*preppert.ccEnter brief description of file here
o*liboptions/print.cc
o*optking/print.cc
o*print.hHeader for print functions
o*print_array.ccPrint a lower-triangle array of doubles
o*print_mat.ccPrint a matrix of doubles
o*print_X.ccEnter brief description of file here
o*printing.ccEnter brief description of file here
o*priority.ccEnter brief description of file here
o*probabil.ccContains some probability functions
o*process.cc
o*process.h
o*projections.ccEnter brief description of file here
o*pseudoenergy.ccEnter brief description of file here
o*pseudopolar.ccEnter brief description of file here
o*pseudospectral.cc
o*pseudospectral.h
o*psi4-dec.h
o*psifiles.h
o*psimath.cc
o*psimath.h
o*psimrcc.cc
o*psimrcc.h
o*psio.h
o*psio.hpp
o*PsiOutStream.cc
o*PsiOutStream.h
o*psipcm.cc
o*psipcm.h
o*purge.ccEnter brief description of file here
o*pybind11.h
o*python.cc
o*qchf.cc
o*qt.hHeader file for the Quantum Trio LibraryDavid Sherrill 1994
o*quadratic.cc
o*quadrupole.cc
o*quadrupole.h
o*ras_set.ccObtain orbital space and reordering for CI/MCSCF wavefunctions
o*rdone.cc
o*read.cc
o*read_entry.cc
o*read_guess.ccEnter brief description of file here
o*read_options.cc
o*ref_grad.cc
o*reference.ccEnter brief description of file here
o*rel_potential.cc
o*rel_potential.h
o*relax_D.ccEnter brief description of file here
o*relax_I.ccEnter brief description of file here
o*relax_I_RHF.ccEnter brief description of file here
o*relax_I_ROHF.ccEnter brief description of file here
o*relax_I_UHF.ccEnter brief description of file here
o*rename_file.cc
o*reorder_qt.ccObtain the QT orbital reordering array between Pitzer and correlated order
o*rep.cc
o*resort_gamma.ccEnter brief description of file here
o*resort_tei.ccEnter brief description of file here
o*response.cc
o*restart.ccEnter brief description of file here
o*restart_with_root.ccEnter brief description of file here
o*rhf.cc
o*rhf.h
o*roa.ccCompute the three tensors needed for Raman Optical Activity
o*rohf.cc
o*rohf.h
o*rotate.ccEnter brief description of file here
o*rotational_strength.ccEnter brief description of file here
o*rsp.ccDiagonalize a symmetric matrix in packed (lower triangular) form
o*rtdensity.ccEnter brief description of file here
o*rw.cc
o*rzero.ccEnter brief description of file here
o*s1v.ccCode to compute the sigma1 contribution to sigma
o*s2_response.cc
o*s2v.ccCode to compute the sigma2 contribution of sigma
o*s3_block_bz.ccEnter brief description of file here
o*s3v.ccCode to compute the sigma_3 part of sigma
o*sad.cc
o*sad.h
o*sapt.cc
o*sapt.h
o*sapt0.cc
o*sapt0.h
o*sapt2.cc
o*sapt2.h
o*sapt2p.cc
o*sapt2p.h
o*sapt2p3.cc
o*sapt2p3.h
o*save_X.ccEnter brief description of file here
o*sblock_matrix.cc
o*sblock_matrix.h
o*sblock_vector.cc
o*sblock_vector.h
o*scatter.ccCompute the three tensors needed for Raman Optical Activity
o*scatter2.ccHandle the three tensors needed for Raman Optical Activity Scattering
o*scf.cc
o*scf.h
o*scf_canonicalize_MO.cc
o*scf_check.cc
o*scf_check_orthonormality.cc
o*scf_compute_energy.cc
o*scf_density_matrix.cc
o*scf_diis.cc
o*scf_energy.cc
o*scf_F.cc
o*scf_Feff.cc
o*scf_G.cc
o*scf_grad.cc
o*scf_grad.h
o*scf_guess_occupation.cc
o*scf_initial_guess.cc
o*scf_iterate_scf_equations.cc
o*scf_pairs.cc
o*scf_print_eigenvectors_and_MO.cc
o*scf_read_so_oei.cc
o*scf_read_so_tei.cc
o*scf_S_inverse_sqrt.cc
o*scf_save_info.cc
o*schmidt.ccGram-Schmidt orthogonalize a set of vectors
o*cceom/schmidt_add.ccEnter brief description of file here
o*libqt/schmidt_add.ccGram-Schmidt orthogonalize vector and add to set
o*sem.ccEnter brief description of file here
o*sem_test.ccEnter brief description of file here
o*dfocc/semi_canonic.cc
o*occ/semi_canonic.cc
o*separable_tpdm.cc
o*set_ciblks.ccEnter brief description of file here
o*set_params.ccSet optimization parameters
o*setup_LR.ccEnter brief description of file here
o*shellrotation.cc
o*shellrotation.h
o*sieve.cc
o*sieve.h
o*sigma.ccRoutines to compute sigma = H * c
o*sigma_full.ccEnter brief description of file here
o*sigmaCC3.ccEnter brief description of file here
o*sigmaCC3_RHF.ccEnter brief description of file here
o*sigmaDD.ccEnter brief description of file here
o*sigmaDS.ccEnter brief description of file here
o*sigmaSD.ccEnter brief description of file here
o*sigmaSS.ccEnter brief description of file here
o*siminteri.cc
o*siminteri.h
o*simple_base.hSimple internal coordinate base class
o*slater.ccSome of the Slater determinant routines
o*slater_determinant.cc
o*slater_determinant.hThis class stores all the basic info regarding a Slater determinant
o*slater_matel.ccEnter brief description of file here
o*slaterd.ccEnter brief description of file here
o*slaterd.hEnter brief description of file here
o*slaterdset.hHeader file for SlaterDetSetsEdward Valeev, June 2002
o*sobasis.cc
o*sobasis.h
o*sointegral.cc
o*sointegral_onebody.h
o*sointegral_twobody.h
o*solidharmonics.cc
o*solve_pep.ccSolve a 2x2 pseudo-eigenvalue problem
o*solver.cc
o*solver.h
o*sort.cc
o*sort.h
o*ccenergy/sort_amps.ccEnter brief description of file here
o*cceom/sort_amps.ccEnter brief description of file here
o*cchbar/sort_amps.ccEnter brief description of file here
o*cclambda/sort_amps.ccEnter brief description of file here
o*sort_C.ccEnter brief description of file here
o*sort_lamps.ccEnter brief description of file here
o*sort_ltd_rohf.ccEnter brief description of file here
o*sort_ltd_uhf.ccEnter brief description of file here
o*sort_mrpt2.cc
o*sort_out_of_core.cc
o*sort_pert.ccEnter brief description of file here
o*sort_rtd_rohf.ccEnter brief description of file here
o*sort_rtd_uhf.ccEnter brief description of file here
o*sort_tei_rhf.cc
o*sort_tei_uhf.cc
o*sort_X.ccEnter brief description of file here
o*sortI.ccEnter brief description of file here
o*sortI_RHF.ccEnter brief description of file here
o*sortI_ROHF.ccEnter brief description of file here
o*sortI_UHF.ccEnter brief description of file here
o*sortintegrals.cc
o*sortone.ccEnter brief description of file here
o*sortone_RHF.ccEnter brief description of file here
o*sortone_ROHF.ccEnter brief description of file here
o*sortone_UHF.ccEnter brief description of file here
o*soscf.cc
o*soscf.h
o*special_matrices.cc
o*special_matrices.h
o*ccenergy/spinad_amps.ccEnter brief description of file here
o*cclambda/spinad_amps.ccEnter brief description of file here
o*split.ccString parsing code for orbital indices, taken from Justin Turney's AMBIT code
o*sq_rsp.ccDiagnoalize a symmetrix square matrix
o*sq_to_tri.ccConvert square matrix to lower triangle packing
o*stability.cc
o*stability.h
o*ccenergy/status.ccEnter brief description of file here
o*cchbar/status.ccEnter brief description of file here
o*cclambda/status.ccEnter brief description of file here
o*stl_string.cc
o*stre.ccStretch class definition
o*stre.hSTRE class declaration
o*stringlist.ccCode to form the CI space as strings with all single replacements
o*structs.hEnter brief description of file here
o*superfunctional.cc
o*superfunctional.h
o*svd.cc
o*symop.cc
o*t1.ccEnter brief description of file here
o*t1_1st.cc
o*t1_1st_sc.cc
o*t1_ijab.ccEnter brief description of file here
o*t2.ccEnter brief description of file here
o*t2_1st_gen.cc
o*t2_1st_sc.cc
o*t2_1st_scs_gen.cc
o*t2_1st_scs_sc.cc
o*t2_2nd_gen.cc
o*t2_2nd_general.cc
o*dfocc/t2_2nd_sc.cc
o*occ/t2_2nd_sc.cc
o*t2_amps.cc
o*t2_mp2_direct.cc
o*T3_AAA.ccEnter brief description of file here
o*T3_AAB.ccEnter brief description of file here
o*T3_grad_RHF.ccComputes T3-dependent terms needed in cclambda and ccdensity for (T) contributions to the CCSD(T) energy gradient
o*T3_grad_UHF_AAA.ccEnter brief description of file here
o*T3_grad_UHF_AAB.ccEnter brief description of file here
o*T3_grad_UHF_BBA.ccEnter brief description of file here
o*T3_grad_UHF_BBB.ccEnter brief description of file here
o*T3_RHF.ccEnter brief description of file here
o*T3_RHF_ic.ccEnter brief description of file here
o*T3_UHF_AAA.ccEnter brief description of file here
o*T3_UHF_AAB.ccEnter brief description of file here
o*T3_UHF_ABC.cc
o*ccenergy/tau.ccEnter brief description of file here
o*cchbar/tau.ccEnter brief description of file here
o*ccenergy/taut.ccEnter brief description of file here
o*cchbar/taut.ccEnter brief description of file here
o*td_cleanup.ccEnter brief description of file here
o*td_print.ccEnter brief description of file here
o*td_setup.ccEnter brief description of file here
o*tdensity.ccEnter brief description of file here
o*tei_grad_corr.cc
o*tei_grad_ref.cc
o*tei_sort_iabc.cc
o*tensors.cc
o*tensors.h
o*test_abc_loops.cc
o*thce.cc
o*thce.h
o*thermo.ccCompute thermodynamic quantities
o*timer.ccObtain user and system timings for blocks of codeTIMER.CC: These functions allow one to obtain user and system timings for arbitrary blocks of code. If a code block is called repeatedly during the course of program execution, the timer functions will report the block's cumulative execution time and the number of calls. In addition, one may time multiple code blocks simultaneously, and even ``overlap'' timers. Timing data is written to the file "timer.dat" at the end of timer execution, i.e., when timer_done() is called
o*tocclean.cc
o*tocdel.cc
o*toclast.cc
o*toclen.cc
o*tocprint.cc
o*tocread.cc
o*tocscan.cc
o*tocwrite.cc
o*tors.ccTors class
o*tors.hTORS class declaration
o*tpdm.ccCompute the two-particle density matrix (TPDM)
o*tpdm_ref_corr_opdm.cc
o*tpdm_tilde.cc
o*tqli.ccDiagonalizes a tridiagonal matrix output by tred2
o*trace42_13.ccEnter brief description of file here
o*tracelessquadrupole.cc
o*tracelessquadrupole.h
o*trans4_close.ccEnter brief description of file here
o*trans4_init.ccEnter brief description of file here
o*trans4_mat_irrep_close.ccEnter brief description of file here
o*trans4_mat_irrep_init.ccEnter brief description of file here
o*trans4_mat_irrep_rd.ccEnter brief description of file here
o*trans4_mat_irrep_shift13.ccEnter brief description of file here
o*trans4_mat_irrep_shift31.ccEnter brief description of file here
o*trans4_mat_irrep_wrt.ccEnter brief description of file here
o*trans_ints_rhf.cc
o*trans_ints_rmp2.cc
o*trans_ints_uhf.cc
o*trans_ints_ump2.cc
o*transdip.ccEnter brief description of file here
o*libmints/transform.cc
o*psimrcc/transform.cc
o*transform.h
o*transform_block.cc
o*transform_mrpt2.cc
o*transform_presort.cc
o*transform_read_so.cc
o*transL.ccEnter brief description of file here
o*transp.ccEnter brief description of file here
o*transpose_integrals.cc
o*tred2.ccConverts a symmetric matrix to tridiagonal form for use in tqli
o*tri_to_sq.ccConverts lower triangle to square matrix
o*cctriples/triples.ccEnter brief description of file here
o*fnocc/triples.cc
o*tsave.ccEnter brief description of file here
o*tstart.ccControls starting and stopping of timers
o*twobody.cc
o*twobody.h
o*twopdm.ccEnter brief description of file here
o*typedefs.h
o*types.h
o*uhf.cc
o*uhf.h
o*ccenergy/update.ccEnter brief description of file here
o*cclambda/update.ccEnter brief description of file here
o*update_hfmo.cc
o*dfocc/update_mo.cc
o*occ/update_mo.cc
o*update_X.ccEnter brief description of file here
o*updater.ccContains methods for updating the CC equations
o*updater.h
o*updater_bw.cc
o*updater_mk.ccContains methods for updating the CC equations
o*usapt0.cc
o*usapt0.h
o*utils.cc
o*v.cc
o*V.ccEnter brief description of file here
o*v.h
o*v3d.ccV3d functions
o*v3d.hFunctions for real-space vectors of length 3
o*v_2nd_order.cc
o*V_cc2.ccEnter brief description of file here
o*v_int.cc
o*detci/vector.ccContains C code for vector operations
o*libmints/vector.cc
o*vector.h
o*vector3.h
o*vector_base.cc
o*vector_base.h
o*volseek.cc
o*w_1st_order.cc
o*w_int.cc
o*WabefDD.ccEnter brief description of file here
o*Wabei.ccEnter brief description of file here
o*Wabei_AAAA_UHF.ccEnter brief description of file here
o*Wabei_ABAB_UHF.ccEnter brief description of file here
o*Wabei_BABA_UHF.ccEnter brief description of file here
o*Wabei_BBBB_UHF.ccEnter brief description of file here
o*Wabei_RHF.ccEnter brief description of file here
o*Wabei_RHF_FT2_a.ccEnter brief description of file here
o*Wabei_ROHF.ccEnter brief description of file here
o*WabeiL1.ccEnter brief description of file here
o*WabejDS.ccEnter brief description of file here
o*Wabij.ccEnter brief description of file here
o*Wamef.ccEnter brief description of file here
o*WamefSD.ccEnter brief description of file here
o*wavefunction.cc
o*wavefunction.h
o*WbmfeDS.ccEnter brief description of file here
o*WefabL2.ccEnter brief description of file here
o*WejabL2.ccEnter brief description of file here
o*WijmbL2.ccEnter brief description of file here
o*WijmnL2.ccEnter brief description of file here
o*WmaijDS.ccEnter brief description of file here
o*ccenergy/Wmbej.ccEnter brief description of file here
o*cchbar/Wmbej.ccEnter brief description of file here
o*WmbejDD.ccEnter brief description of file here
o*WmbejL2.ccEnter brief description of file here
o*WmbejT2.ccEnter brief description of file here
o*Wmbij.ccEnter brief description of file here
o*WmnefDD.ccEnter brief description of file here
o*Wmnie.ccEnter brief description of file here
o*WmnieSD.ccComputes the H-bar SD block contribution of Wmnie to a Sigma vector[i]
o*Wmnij.ccEnter brief description of file here
o*WmnijDD.ccEnter brief description of file here
o*WmnijT2.ccEnter brief description of file here
o*WnmjeDS.ccEnter brief description of file here
o*dfmp2/wrapper.cc
o*fisapt/wrapper.cc
o*gdma_interface/wrapper.cc
o*libfock/wrapper.cc
o*sapt/wrapper.cc
o*scfgrad/wrapper.cc
o*wrapper.h
o*write.cc
o*write_entry.cc
o*write_Rs.ccEnter brief description of file here
o*writer.cc
o*writer.h
o*writer_file_prefix.h
o*wrtone.cc
o*X1.ccEnter brief description of file here
o*X2.ccEnter brief description of file here
o*x2cint.cc
o*x2cint.h
o*x_Gabcd.ccEnter brief description of file here
o*x_Gciab.ccEnter brief description of file here
o*x_Gciab_uhf.ccEnter brief description of file here
o*x_Gibja.ccEnter brief description of file here
o*x_Gibja_uhf.ccEnter brief description of file here
o*x_Gijab.ccEnter brief description of file here
o*x_Gijab_uhf.ccEnter brief description of file here
o*x_Gijka.ccEnter brief description of file here
o*x_Gijka_uhf.ccEnter brief description of file here
o*x_Gijkl.ccEnter brief description of file here
o*x_oe_intermediates.ccEnter brief description of file here
o*x_oe_intermediates_rhf.ccEnter brief description of file here
o*x_onepdm.ccEnter brief description of file here
o*x_onepdm_uhf.ccEnter brief description of file here
o*x_te_intermediates.ccEnter brief description of file here
o*x_te_intermediates_rhf.ccEnter brief description of file here
o*x_V.ccEnter brief description of file here
o*x_xi1.ccEnter brief description of file here
o*x_xi1_connected.ccEnter brief description of file here
o*x_xi1_rhf.ccEnter brief description of file here
o*x_xi1_uhf.ccEnter brief description of file here
o*x_xi2.ccEnter brief description of file here
o*x_xi2_rhf.ccEnter brief description of file here
o*x_xi2_uhf.ccEnter brief description of file here
o*x_xi_check.ccEnter brief description of file here
o*x_xi_intermediates.ccEnter brief description of file here
o*Z.ccEnter brief description of file here
o*dfocc/z_vector.cc
o*occ/z_vector.cc
o*z_vector_cg.cc
o*z_vector_pcg.cc
o*z_vector_solver.cc
o*zero.ccZero arrays or matrices of doubles
o*zero_disk.cc
o*zero_pdm.ccEnter brief description of file here
\*ZT2.ccEnter brief description of file here