| 3d_array.cc [code] | Routines for 3d arrays |
| 3d_sort.cc [code] | Enter brief description of file here |
| 3dmatrix.cc [code] | Enter brief description of file here |
| 3dmatrix.h [code] | Enter brief description of file here |
| 4mat_irrep_print.cc [code] | Enter brief description of file here |
| add_arr.cc [code] | Add two arrays |
| add_core_ROHF.cc [code] | Enter brief description of file here |
| add_core_UHF.cc [code] | Enter brief description of file here |
| add_mat.cc [code] | Add two matrices |
| add_ref.cc [code] | Enter brief description of file here |
| add_ref_ROHF.cc [code] | Enter brief description of file here |
| add_ref_UHF.cc [code] | Enter brief description of file here |
| ael.c [code] | Enter brief description of file here |
| algebra_interface.cc [code] | |
| algebra_interface.h [code] | |
| am2canon_shell_order.cc [code] | |
| ccenergy/amp_write.cc [code] | Write the amplitudes from ccenergy |
| cceom/amp_write.cc [code] | Enter brief description of file here |
| ccresponse/amp_write.cc [code] | Write the amplitudes from ccresponse |
| cis/amp_write.cc [code] | Enter brief description of file here |
| amps.cc [code] | Enter brief description of file here |
| ccenergy/analyze.cc [code] | Enter brief description of file here |
| ccresponse/analyze.cc [code] | Enter brief description of file here |
| angmom_ints.cc [code] | Enter brief description of file here |
| angmom_ints.h [code] | |
| AO_contribute.cc [code] | Enter brief description of file here |
| atom.cc [code] | Enter brief description of file here |
| atom.h [code] | Enter brief description of file here |
| atom_dummy.cc [code] | |
| atom_num.cc [code] | Determine atomic number for atoms input by the user |
| atom_pos.cc [code] | |
| b2brepl.cc [code] | Contains code to do block-to-block single replacement lists |
| b_sort.cc [code] | Enter brief description of file here |
| backsort.cc [code] | Enter brief description of file here |
| backsort.h [code] | Enter brief description of file here |
| bas_comp_functions.cc [code] | Enter brief description of file here |
| bas_comp_functions.h [code] | Enter brief description of file here |
| lib/libbasis/basisset.cc [code] | Enter brief description of file here |
| bin/cints/Tools/basisset.cc [code] | |
| lib/libbasis/basisset.h [code] | Enter brief description of file here |
| bin/cints/Tools/basisset.h [code] | |
| bend.h [code] | Enter brief description of file here |
| BL2_AO.cc [code] | Enter brief description of file here |
| blas.cc [code] | |
| blas.h [code] | A class to perform contractions |
| blas_algorithms.cc [code] | |
| blas_compatibile.cc [code] | |
| blas_diis.cc [code] | |
| blas_interface.cc [code] | |
| blas_intfc.cc [code] | The PSI3 BLAS interface routines |
| blas_parser.cc [code] | |
| blas_resorting.cc [code] | |
| blas_solve.cc [code] | |
| libciomr/block_matrix.cc [code] | Allocate a blocked (memory-contiguous) 2D matrix of doubles |
| libdpd/block_matrix.cc [code] | Enter brief description of file here |
| block_xy.c [code] | |
| bmat.cc [code] | Enter brief description of file here |
| bmat.h [code] | Enter brief description of file here |
| bond_lengths.h [code] | Atomic covalent radii in picometers |
| bondl.h [code] | Contains bond length array |
| bragg.h [code] | Enter brief description of file here |
| BT2.cc [code] | Enter brief description of file here |
| BT2_AO.cc [code] | Enter brief description of file here |
| buf4_axpbycz.cc [code] | Enter brief description of file here |
| buf4_axpy.cc [code] | Enter brief description of file here |
| buf4_close.cc [code] | Enter brief description of file here |
| buf4_copy.cc [code] | Enter brief description of file here |
| buf4_dirprd.cc [code] | Enter brief description of file here |
| buf4_dot.cc [code] | Enter brief description of file here |
| buf4_dot_self.cc [code] | Enter brief description of file here |
| buf4_dump.cc [code] | Enter brief description of file here |
| buf4_init.cc [code] | Enter brief description of file here |
| buf4_mat_irrep_close.cc [code] | Enter brief description of file here |
| buf4_mat_irrep_close_block.cc [code] | Enter brief description of file here |
| buf4_mat_irrep_init.cc [code] | Enter brief description of file here |
| buf4_mat_irrep_init_block.cc [code] | Enter brief description of file here |
| buf4_mat_irrep_rd.cc [code] | Enter brief description of file here |
| buf4_mat_irrep_rd_block.cc [code] | Enter brief description of file here |
| buf4_mat_irrep_row_close.cc [code] | Enter brief description of file here |
| buf4_mat_irrep_row_init.cc [code] | Enter brief description of file here |
| buf4_mat_irrep_row_rd.cc [code] | Enter brief description of file here |
| buf4_mat_irrep_row_wrt.cc [code] | Enter brief description of file here |
| buf4_mat_irrep_row_zero.cc [code] | Enter brief description of file here |
| buf4_mat_irrep_shift13.cc [code] | Enter brief description of file here |
| buf4_mat_irrep_shift31.cc [code] | Enter brief description of file here |
| buf4_mat_irrep_wrt.cc [code] | Enter brief description of file here |
| buf4_mat_irrep_wrt_block.cc [code] | Enter brief description of file here |
| buf4_print.cc [code] | Enter brief description of file here |
| buf4_scm.cc [code] | Enter brief description of file here |
| buf4_scmcopy.cc [code] | Enter brief description of file here |
| buf4_sort.cc [code] | Enter brief description of file here |
| buf4_sort_axpy.cc [code] | Enter brief description of file here |
| buf4_sort_ooc.cc [code] | Enter brief description of file here |
| buf4_symm.cc [code] | Enter brief description of file here |
| buf4_symm2.cc [code] | Enter brief description of file here |
| buf_close.cc [code] | |
| buf_fetch.cc [code] | |
| buf_flush.cc [code] | |
| buf_init.cc [code] | |
| buf_put.cc [code] | |
| buf_rd.cc [code] | |
| buf_rd_all.cc [code] | |
| buf_rd_all_act.cc [code] | |
| buf_rd_all_mp2r12a.cc [code] | |
| buf_rd_arr.cc [code] | |
| buf_rd_arr2.cc [code] | |
| buf_toend.cc [code] | |
| buf_wrt.cc [code] | |
| buf_wrt_all.cc [code] | |
| buf_wrt_arr.cc [code] | |
| buf_wrt_arr2.cc [code] | |
| buf_wrt_arr_SI.cc [code] | |
| buf_wrt_arr_SI_nocut.cc [code] | |
| buf_wrt_mat.cc [code] | |
| buf_wrt_mp2.cc [code] | |
| buf_wrt_mp2r12a.cc [code] | |
| buf_wrt_val.cc [code] | |
| buf_wrt_val_SI.cc [code] | |
| ccdensity/build_A.cc [code] | Enter brief description of file here |
| cis/build_A.cc [code] | Enter brief description of file here |
| mp2/build_A.cc [code] | Enter brief description of file here |
| response/build_A_RHF.cc [code] | Enter brief description of file here |
| stable/build_A_RHF.cc [code] | Enter brief description of file here |
| ccdensity/build_A_ROHF.cc [code] | Enter brief description of file here |
| response/build_A_ROHF.cc [code] | Enter brief description of file here |
| stable/build_A_ROHF.cc [code] | Enter brief description of file here |
| ccdensity/build_A_UHF.cc [code] | Enter brief description of file here |
| response/build_A_UHF.cc [code] | Enter brief description of file here |
| stable/build_A_UHF.cc [code] | Enter brief description of file here |
| build_abcd_packed.cc [code] | Enter brief description of file here |
| ccsort/build_B_RHF.cc [code] | Enter brief description of file here |
| response/build_B_RHF.cc [code] | Enter brief description of file here |
| build_cart2pureang.cc [code] | Enter brief description of file here |
| build_cdsalc.cc [code] | Enter brief description of file here |
| build_dipder.cc [code] | Evaluate total dipole moment derivatives |
| build_F_RHF.cc [code] | Enter brief description of file here |
| build_hessian.cc [code] | Enter brief description of file here |
| build_libderiv.c [code] | Enter brief description of file here |
| build_libderiv.h [code] | Enter brief description of file here |
| build_libint.c [code] | Enter brief description of file here |
| build_libint.h [code] | Enter brief description of file here |
| build_libr12.c [code] | Enter brief description of file here |
| build_libr12.h [code] | Enter brief description of file here |
| build_so_classes.cc [code] | Enter brief description of file here |
| build_transmat.cc [code] | Enter brief description of file here |
| build_usotao.cc [code] | Enter brief description of file here |
| ccdensity/build_X.cc [code] | Enter brief description of file here |
| mp2/build_X.cc [code] | Enter brief description of file here |
| build_Z.cc [code] | Enter brief description of file here |
| build_Z_ROHF.cc [code] | Enter brief description of file here |
| build_Z_UHF.cc [code] | Enter brief description of file here |
| cceom/c_clean.cc [code] | Enter brief description of file here |
| cclambda/c_clean.cc [code] | Enter brief description of file here |
| c_sort.cc [code] | Enter brief description of file here |
| ccdensity/cache.cc [code] | Enter brief description of file here |
| ccenergy/cache.cc [code] | Enter brief description of file here |
| cceom/cache.cc [code] | Enter brief description of file here |
| cchbar/cache.cc [code] | Enter brief description of file here |
| cclambda/cache.cc [code] | Enter brief description of file here |
| ccresponse/cache.cc [code] | Enter brief description of file here |
| ccsort/cache.cc [code] | Enter brief description of file here |
| cctriples/cache.cc [code] | Enter brief description of file here |
| cis/cache.cc [code] | Enter brief description of file here |
| cusp/cache.cc [code] | Enter brief description of file here |
| mp2/cache.cc [code] | Enter brief description of file here |
| response/cache.cc [code] | Enter brief description of file here |
| stable/cache.cc [code] | Enter brief description of file here |
| transqt2/cache.cc [code] | Enter brief description of file here |
| calc_close_basis.cc [code] | Enter brief description of file here |
| calc_close_basis.h [code] | Enter brief description of file here |
| calc_close_basis_u.cc [code] | Enter brief description of file here |
| calc_close_basis_u.h [code] | Enter brief description of file here |
| calc_d.cc [code] | Enter brief description of file here |
| calc_den.cc [code] | Enter brief description of file here |
| calc_den.h [code] | Enter brief description of file here |
| calc_den_fast.cc [code] | Enter brief description of file here |
| calc_den_fast.h [code] | Enter brief description of file here |
| calc_den_new.cc [code] | |
| calc_den_new.h [code] | Enter brief description of file here |
| calc_den_u.cc [code] | |
| calc_den_u.h [code] | Enter brief description of file here |
| calc_grad_fast.cc [code] | |
| calc_grad_fast.h [code] | Enter brief description of file here |
| calc_hd_block.cc [code] | Enter brief description of file here |
| calc_pt_block.cc [code] | Enter brief description of file here |
| calcinfo.h [code] | Enter brief description of file here |
| calculation_options.cc [code] | |
| calculation_options.h [code] | |
| cartesian.cc [code] | Enter brief description of file here |
| cartesian.h [code] | Enter brief description of file here |
| cartesians.cc [code] | Cartesians.cc : contains member functions for cartesian class |
| cartesians.h [code] | Class declaration for cartesian coordinates |
| cartrep.cc [code] | |
| cc.h [code] | Enter brief description of file here |
| cc2_faeL2.cc [code] | Enter brief description of file here |
| cc2_faeT2.cc [code] | Enter brief description of file here |
| cc2_fmiL2.cc [code] | Enter brief description of file here |
| cc2_fmiT2.cc [code] | Enter brief description of file here |
| cc2_Gai.cc [code] | Enter brief description of file here |
| cceom/cc2_hbar_extra.cc [code] | Enter brief description of file here |
| cclambda/cc2_hbar_extra.cc [code] | Enter brief description of file here |
| ccresponse/cc2_hbar_extra.cc [code] | Enter brief description of file here |
| cc2_L1.cc [code] | Enter brief description of file here |
| cc2_L2.cc [code] | Enter brief description of file here |
| cc2_LHX1Y1.cc [code] | Enter brief description of file here |
| cc2_LHX1Y2.cc [code] | Enter brief description of file here |
| cc2_sigma.cc [code] | Enter brief description of file here |
| cc2_sort_X.cc [code] | Enter brief description of file here |
| cc2_t2.cc [code] | Enter brief description of file here |
| ccenergy/cc2_Wabei.cc [code] | Enter brief description of file here |
| cchbar/cc2_Wabei.cc [code] | Enter brief description of file here |
| cc2_WabeiT2.cc [code] | Enter brief description of file here |
| cc2_WabijT2.cc [code] | Enter brief description of file here |
| cc2_Wmbej.cc [code] | Enter brief description of file here |
| ccenergy/cc2_Wmbij.cc [code] | Enter brief description of file here |
| cchbar/cc2_Wmbij.cc [code] | Enter brief description of file here |
| cc2_WmbijT2.cc [code] | Enter brief description of file here |
| cc2_Wmnij.cc [code] | Enter brief description of file here |
| cc2_X1.cc [code] | Enter brief description of file here |
| cc2_X2.cc [code] | Enter brief description of file here |
| cc2_Zmbej.cc [code] | Enter brief description of file here |
| cc3.cc [code] | Enter brief description of file here |
| cc3_HC1.cc [code] | Enter brief description of file here |
| cc3_HC1ET1.cc [code] | Enter brief description of file here |
| cc3_HET1.cc [code] | Enter brief description of file here |
| cc3_l3l1.cc [code] | Enter brief description of file here |
| cc3_l3l2.cc [code] | Enter brief description of file here |
| cc3_RHF.cc [code] | Enter brief description of file here |
| cc3_sigma_RHF.cc [code] | Enter brief description of file here |
| cc3_sigma_RHF_ic.cc [code] | Enter brief description of file here |
| cc3_sigma_UHF.cc [code] | Enter brief description of file here |
| cc3_t3x.cc [code] | Enter brief description of file here |
| cc3_t3z.cc [code] | Enter brief description of file here |
| cc3_UHF.cc [code] | Enter brief description of file here |
| cc3_Wabei.cc [code] | Enter brief description of file here |
| cc3_Wamef.cc [code] | Enter brief description of file here |
| cc3_Wmbij.cc [code] | Enter brief description of file here |
| cc3_Wmnie.cc [code] | Enter brief description of file here |
| cc3_Wmnij.cc [code] | Enter brief description of file here |
| cc_bt2.cc [code] | Enter brief description of file here |
| cc_bt2_thread.cc [code] | Enter brief description of file here |
| cc_bt2_thread_symm.cc [code] | Enter brief description of file here |
| cc_excited.cc [code] | Determine if a wavefunction is a CC-excited wavefunction type |
| cc_memcheck.cc [code] | Enter brief description of file here |
| cc_wfn.cc [code] | Check if wavefunction is coupled-cluster type |
| ccdensity.cc [code] | Enter brief description of file here |
| ccenergy.cc [code] | Enter brief description of file here |
| cceom.cc [code] | Enter brief description of file here |
| cchbar.cc [code] | Enter brief description of file here |
| ccinfo.cc [code] | Enter brief description of file here |
| ccinfo.h [code] | |
| cclambda.cc [code] | Enter brief description of file here |
| ccresponse.cc [code] | Enter brief description of file here |
| ccsort.cc [code] | Enter brief description of file here |
| ccvecs.cc [code] | |
| cdsalc.cc [code] | Enter brief description of file here |
| cdsalc.h [code] | |
| cdsalc2cd.cc [code] | |
| cdsalcpi.cc [code] | |
| extrema/Math_Tools/char_table.cc [code] | Character table class |
| optking/char_table.cc [code] | This file contains functions which provide information from the group character tables as given in Cotton |
| detci/check_energy.cc [code] | Check the SCF energy |
| mp2/check_energy.cc [code] | Check the SCF energy (only RHF working for now) |
| check_max_am.cc [code] | Enter brief description of file here |
| check_ortho.cc [code] | Enter brief description of file here |
| check_rot.cc [code] | Check MO rotation to make sure C cols haven't swapped |
| cceom/check_sum.cc [code] | Enter brief description of file here |
| cclambda/check_sum.cc [code] | Enter brief description of file here |
| chkpt.h [code] | |
| chkpt.hpp [code] | |
| ci_energy.cc [code] | Compute the CI Lagrangian |
| ci_overlap.cc [code] | Enter brief description of file here |
| ci_overlap.h [code] | Enter brief description of file here |
| ci_tol.h [code] | Enter brief description of file here |
| ci_wfn.cc [code] | Check if wavefunction is CI-type |
| cis.cc [code] | Enter brief description of file here |
| civect.cc [code] | Code for the CI vector class |
| civect.h [code] | Enter brief description of file here |
| clag.cc [code] | Main file for CI Lagrangian computation |
| clag.h [code] | Header file for CI Lagrangian program |
| ccdensity/classify.cc [code] | Enter brief description of file here |
| ccsort/classify.cc [code] | Enter brief description of file here |
| cscf/cleanup.cc [code] | Enter brief description of file here |
| detcas/cleanup.cc [code] | Enter brief description of file here |
| transqt/cleanup.cc [code] | Enter brief description of file here |
| libchkpt/close.cc [code] | |
| libdpd/close.cc [code] | Enter brief description of file here |
| libpsio/close.cc [code] | |
| clsdpi.cc [code] | |
| cmatsplit.cc [code] | Enter brief description of file here |
| combinate.cc [code] | Enter brief description of file here |
| combinate.h [code] | Enter brief description of file here |
| common.cc [code] | |
| common.h [code] | Enter brief description of file here |
| compute_B.cc [code] | This function constructs the B matrix for a set of salcs |
| compute_cc.cc [code] | Arbitrary-order coupled-cluster code |
| compute_density.cc [code] | Compute the density for Hartree-Fock wavefunctions |
| compute_eri.cc [code] | Enter brief description of file here |
| compute_eri.h [code] | |
| compute_G.cc [code] | This function computes G via BuB^t where u is a diagonal matrix of inverse masses |
| compute_H.cc [code] | This function reads in Force Constants H from PSIF_OPTKING (in redundant internal coodinates) does a BFGS update on H inverts H to form H_inv and returns H_inv |
| compute_q.cc [code] | Returns the values of salcs given the simple internals and salc_set the value of the simple internals must already be computed |
| compute_scf_opdm.cc [code] | Enter brief description of file here |
| compute_scf_opdm.h [code] | |
| compute_X.cc [code] | Enter brief description of file here |
| libchkpt/config.h [code] | |
| libpsio/config.h [code] | |
| connectivity.cc [code] | Enter brief description of file here |
| constants.h [code] | Enter brief description of file here |
| contr.cc [code] | |
| contr_full.cc [code] | |
| contract222.cc [code] | Enter brief description of file here |
| contract244.cc [code] | Enter brief description of file here |
| contract422.cc [code] | Enter brief description of file here |
| contract424.cc [code] | Enter brief description of file here |
| contract442.cc [code] | Enter brief description of file here |
| contract444.cc [code] | Enter brief description of file here |
| ccenergy/converged.cc [code] | Enter brief description of file here |
| cclambda/converged.cc [code] | Enter brief description of file here |
| ccresponse/converged.cc [code] | Enter brief description of file here |
| coord_base.cc [code] | Constructor and member functions for coordinate base class |
| coord_base.h [code] | Coordinate base class declarations (coord_base and coord_base_carts) |
| coord_base_carts.cc [code] | Member function definitions |
| coord_base_io.cc [code] | File read and write functions common to all coordinate types |
| correlate.cc [code] | Enter brief description of file here |
| count_ijk.cc [code] | Enter brief description of file here |
| count_uniques.cc [code] | Enter brief description of file here |
| cphf.cc [code] | Enter brief description of file here |
| ccsort/cphf_B.cc [code] | Enter brief description of file here |
| cphf/cphf_B.cc [code] | Enter brief description of file here |
| ccsort/cphf_F.cc [code] | Enter brief description of file here |
| cphf/cphf_F.cc [code] | Enter brief description of file here |
| cphf_X.cc [code] | Enter brief description of file here |
| cscf.cc [code] | Enter brief description of file here |
| CT2.cc [code] | Enter brief description of file here |
| cusp.cc [code] | Enter brief description of file here |
| d1diag.cc [code] | Enter brief description of file here |
| d_corr.cc [code] | Enter brief description of file here |
| d_sort.cc [code] | Enter brief description of file here |
| d_spinad.cc [code] | Enter brief description of file here |
| data_structs.h [code] | Enter brief description of file here |
| david.cc [code] | In-core Davidson-Liu diagonalization of symm matrices |
| dboc.cc [code] | Driver program for computing the Diagonal Born-Oppenheimer Correction |
| dcr.cc [code] | Enter brief description of file here |
| dcr.h [code] | |
| ccdensity/deanti.cc [code] | Enter brief description of file here |
| mp2/deanti.cc [code] | Enter brief description of file here |
| deanti_ROHF.cc [code] | Enter brief description of file here |
| deanti_UHF.cc [code] | Enter brief description of file here |
| debugging.cc [code] | |
| debugging.h [code] | |
| cints/defines.h [code] | Enter brief description of file here |
| dboc/defines.h [code] | Enter brief description of file here |
| extrema/defines.h [code] | define parameters |
| input/defines.h [code] | Enter brief description of file here |
| mp2r12/defines.h [code] | Enter brief description of file here |
| deloc.cc [code] | Member functions for deloc (delocalized internals) derived class |
| deloc.h [code] | Header file for the deloc (delocalized internals) class |
| deloc_symm.cc [code] | Symmetry related functions |
| delocalize.cc [code] | This function forms a set of delocalized, symmetry-adapted internal coordinates, given a set of simples and their s-vectors. The new coordinates will not mix coordinates of different types if mix_types == 1 |
| cusp/delta.cc [code] | Enter brief description of file here |
| mocube/delta.cc [code] | Enter brief description of file here |
| ccenergy/denom.cc [code] | Enter brief description of file here |
| cclambda/denom.cc [code] | Enter brief description of file here |
| ccresponse/denom.cc [code] | Enter brief description of file here |
| ccsort/denom.cc [code] | Enter brief description of file here |
| cis/denom.cc [code] | Enter brief description of file here |
| deriv1.cc [code] | Driver for the computation of first derivatives |
| deriv1.h [code] | Deriv1 header |
| deriv1_quartet_data.cc [code] | Enter brief description of file here |
| deriv1_quartet_data.h [code] | Enter brief description of file here |
| deriv2.cc [code] | Driver for second derivative integrals |
| deriv2.h [code] | |
| deriv_io.cc [code] | Enter brief description of file here |
| detcas.cc [code] | Orbital optimizer for detci |
| detcasman.cc [code] | Determinant CASSCF/MCSCF manager |
| detci.cc [code] | Determinant-based CI program |
| dets.h [code] | Enter brief description of file here |
| dft_init.cc [code] | Enter brief description of file here |
| dft_init.h [code] | Enter brief description of file here |
| dft_inputs.cc [code] | Enter brief description of file here |
| dgeev_eom.cc [code] | Enter brief description of file here |
| cceom/diag.cc [code] | Enter brief description of file here |
| cis/diag.cc [code] | Enter brief description of file here |
| diag_A_RHF.cc [code] | Enter brief description of file here |
| diag_A_ROHF.cc [code] | Enter brief description of file here |
| diag_A_UHF.cc [code] | Enter brief description of file here |
| diagnostic.cc [code] | Enter brief description of file here |
| diagSS.cc [code] | Enter brief description of file here |
| ccenergy/diis.cc [code] | Enter brief description of file here |
| cclambda/diis.cc [code] | Enter brief description of file here |
| ccresponse/diis.cc [code] | Enter brief description of file here |
| cscf/diis.cc [code] | Enter brief description of file here |
| detcas/diis.cc [code] | Enter brief description of file here |
| diis2_uhf.cc [code] | Enter brief description of file here |
| diis_RHF.cc [code] | Enter brief description of file here |
| diis_ROHF.cc [code] | Enter brief description of file here |
| diis_UHF.cc [code] | Enter brief description of file here |
| dijabL2.cc [code] | Enter brief description of file here |
| dijabT2.cc [code] | Enter brief description of file here |
| ccdensity/dipole.cc [code] | Enter brief description of file here |
| mp2/dipole.cc [code] | Enter brief description of file here |
| direct_cc.cc [code] | Enter brief description of file here |
| dirprd_block.cc [code] | Take a direct product of two matrices |
| disp.cc [code] | |
| disp_freq_energy_cart.cc [code] | DISP_FREQ_ENERGY_CART makes symmetry-adapted cartesian coordinates and displaces along them to setup frequencies by energy points Formulas for finite differences 3-point - diagonal O(1/h^2): [f(1,0) + f(-1,0) - 2f(0,0)]/(h^2) [which is same as : [f(2,0) + f(-2,0) - 2f(0,0)]/(4h^2) 3-point - off-diagonal O(1/h^2): old-way: [f(1,1) - f(1,-1) - f(-1,1) + f(-1,-1)]/(4h^2) O(1/h^2): new-way: [f(1,1)+f(-1,-1)+2f(0,0) -f(1,0) -f(-1,0) -f(0,1) -f(0,-1)]/(2h^2) |
| disp_freq_grad_cart.cc [code] | Disp_freq_grad_cart(): makes cartesian displacements for each atom displaces + and - along all cartesian coordinates |
| disp_irrep.cc [code] | |
| disp_user.cc [code] | DISP_USER only performs input-specified displacements |
| displacements.cc [code] | Enter brief description of file here |
| displacements.h [code] | Enter brief description of file here |
| ccdensity/distribute.cc [code] | Enter brief description of file here |
| ccsort/distribute.cc [code] | Enter brief description of file here |
| DL2.cc [code] | Enter brief description of file here |
| dmat.cc [code] | Enter brief description of file here |
| dmat_2.cc [code] | Enter brief description of file here |
| dmatuhf.cc [code] | Enter brief description of file here |
| domain_print.cc [code] | Enter brief description of file here |
| done.cc [code] | |
| dot.cc [code] | Take dot product between two matrices |
| dot13.cc [code] | Enter brief description of file here |
| dot14.cc [code] | Enter brief description of file here |
| dot23.cc [code] | Enter brief description of file here |
| dot24.cc [code] | Enter brief description of file here |
| dot_block.cc [code] | Take dot product of two block matrices |
| dpd.h [code] | Enter brief description of file here |
| DT2.cc [code] | Enter brief description of file here |
| dump_ROHF.cc [code] | Enter brief description of file here |
| dump_UHF.cc [code] | Enter brief description of file here |
| e_labeled.cc [code] | |
| e_sort.cc [code] | Enter brief description of file here |
| e_spinad.cc [code] | Enter brief description of file here |
| e_t.cc [code] | |
| ecalc.cc [code] | Enter brief description of file here |
| eccsd.cc [code] | |
| ecorr.cc [code] | |
| efzc.cc [code] | |
| eigout.cc [code] | Print eigenvectors and eigenvalues |
| eigsort.cc [code] | Sort eigenvalues and eigenvectors in ascending or descending order |
| eivout.cc [code] | Print eigenvectors and eigenvalues to output file |
| emit_d1hrr_build.c [code] | Enter brief description of file here |
| emit_d1hrr_build_macro.c [code] | Enter brief description of file here |
| emit_deriv12_managers.c [code] | Enter brief description of file here |
| emit_deriv1_managers.c [code] | Enter brief description of file here |
| emit_deriv_build.c [code] | Enter brief description of file here |
| emit_deriv_build_macro.c [code] | Enter brief description of file here |
| emit_gr_order.c [code] | Enter brief description of file here |
| emit_grt_order.c [code] | Enter brief description of file here |
| emit_hrr_build.c [code] | Enter brief description of file here |
| emit_hrr_build_macro.c [code] | Enter brief description of file here |
| emit_hrr_t_build.c [code] | Enter brief description of file here |
| emit_order.c [code] | Enter brief description of file here |
| emit_vrr_build.c [code] | Enter brief description of file here |
| emit_vrr_build_macro.c [code] | Enter brief description of file here |
| emit_vrr_r_build.c [code] | Enter brief description of file here |
| emit_vrr_t1_build.c [code] | Enter brief description of file here |
| emit_vrr_t2_build.c [code] | Enter brief description of file here |
| emp2.cc [code] | |
| empirical_H.cc [code] | This function generates an empirical guess Hessian from a given set of salcs according to Schlegel, Theor. Chim. Acta, 66, 333 (1984) |
| ccdensity/energy.cc [code] | Enter brief description of file here |
| ccenergy/energy.cc [code] | Enter brief description of file here |
| mp2/energy.cc [code] | Enter brief description of file here |
| energy_save.cc [code] | ENERGY_SAVE.CC Rollin King, 2002 function executes if optinfo.mode == MODE_GRAD_SAVE |
| enuc.cc [code] | |
| enuc_deriv1.cc [code] | Compute the energy derivative of the nuclear repulsion |
| enuc_deriv1.h [code] | |
| enuc_deriv2.cc [code] | Second derivatives of the nuclear repulsion |
| enuc_deriv2.h [code] | |
| eref.cc [code] | |
| eri.cc [code] | Inefficient electron repulsion integral evaluation By Edward Valeev |
| errchk.cc [code] | Enter brief description of file here |
| lib/libdpd/error.cc [code] | Enter brief description of file here |
| lib/libpsio/error.cc [code] | |
| bin/psimrcc/error.cc [code] | |
| error.h [code] | |
| escf.cc [code] | |
| ET2.cc [code] | Enter brief description of file here |
| ET_AAA.cc [code] | Enter brief description of file here |
| ET_AAB.cc [code] | Enter brief description of file here |
| ET_ABB.cc [code] | Enter brief description of file here |
| ET_BBB.cc [code] | Enter brief description of file here |
| ET_RHF.cc [code] | Enter brief description of file here |
| ET_UHF_AAA.cc [code] | Enter brief description of file here |
| ET_UHF_AAB.cc [code] | Enter brief description of file here |
| ET_UHF_ABB.cc [code] | Enter brief description of file here |
| ET_UHF_BBB.cc [code] | Enter brief description of file here |
| etot.cc [code] | |
| evals.cc [code] | |
| exist.cc [code] | |
| exps.cc [code] | |
| extrema.cc [code] | Main function and related small functions for extrema |
| extrema.h [code] | Included header files, function declarations, and variables |
| F.cc [code] | Enter brief description of file here |
| f_act.cc [code] | Enter brief description of file here |
| f_sort.cc [code] | Enter brief description of file here |
| f_spinad.cc [code] | Enter brief description of file here |
| Fab.cc [code] | Compute CI singles for excited states |
| Fae.cc [code] | Enter brief description of file here |
| FaeL2.cc [code] | Enter brief description of file here |
| FaetT2.cc [code] | Enter brief description of file here |
| Fai.cc [code] | Enter brief description of file here |
| FDD.cc [code] | Enter brief description of file here |
| felement.cc [code] | |
| ffile.cc [code] | Open PSI ASCII or small local binary (non-libpsio) files for reading/writing |
| fgeom.cc [code] | |
| Fij.cc [code] | Enter brief description of file here |
| file11.cc [code] | Enter brief description of file here |
| file11.h [code] | |
| file2_axpbycz.cc [code] | Enter brief description of file here |
| file2_axpy.cc [code] | Enter brief description of file here |
| file2_cache.cc [code] | Enter brief description of file here |
| file2_close.cc [code] | Enter brief description of file here |
| file2_copy.cc [code] | Enter brief description of file here |
| file2_dirprd.cc [code] | Enter brief description of file here |
| file2_dot.cc [code] | Enter brief description of file here |
| file2_dot_self.cc [code] | Enter brief description of file here |
| file2_init.cc [code] | Enter brief description of file here |
| file2_mat_close.cc [code] | Enter brief description of file here |
| file2_mat_init.cc [code] | Enter brief description of file here |
| file2_mat_print.cc [code] | Enter brief description of file here |
| file2_mat_rd.cc [code] | Enter brief description of file here |
| file2_mat_wrt.cc [code] | Enter brief description of file here |
| file2_print.cc [code] | Enter brief description of file here |
| file2_scm.cc [code] | Enter brief description of file here |
| file2_trace.cc [code] | Enter brief description of file here |
| file4_cache.cc [code] | Enter brief description of file here |
| file4_close.cc [code] | Enter brief description of file here |
| file4_init.cc [code] | Enter brief description of file here |
| file4_init_nocache.cc [code] | Enter brief description of file here |
| file4_mat_irrep_close.cc [code] | Enter brief description of file here |
| file4_mat_irrep_init.cc [code] | Enter brief description of file here |
| file4_mat_irrep_rd.cc [code] | Enter brief description of file here |
| file4_mat_irrep_rd_block.cc [code] | Enter brief description of file here |
| file4_mat_irrep_row_close.cc [code] | Enter brief description of file here |
| file4_mat_irrep_row_init.cc [code] | Enter brief description of file here |
| file4_mat_irrep_row_rd.cc [code] | Enter brief description of file here |
| file4_mat_irrep_row_wrt.cc [code] | Enter brief description of file here |
| file4_mat_irrep_row_zero.cc [code] | Enter brief description of file here |
| file4_mat_irrep_wrt.cc [code] | Enter brief description of file here |
| file4_mat_irrep_wrt_block.cc [code] | Enter brief description of file here |
| file4_print.cc [code] | Enter brief description of file here |
| ccdensity/file_build.cc [code] | Enter brief description of file here |
| ccsort/file_build.cc [code] | Enter brief description of file here |
| file_build_multipass.cc [code] | Enter brief description of file here |
| ccsort/file_build_presort.cc [code] | Enter brief description of file here |
| transqt2/file_build_presort.cc [code] | Enter brief description of file here |
| filescfg.cc [code] | |
| fill_sym_matrix.cc [code] | Fill a symmetric matrix from a lower triangle |
| filter.cc [code] | Filter out unneeded frozen core/virt integrals |
| find_symmetry.cc [code] | Enter brief description of file here |
| findit.cc [code] | Enter brief description of file here |
| findit_uhf.cc [code] | Enter brief description of file here |
| fjt.cc [code] | Enter brief description of file here |
| fjt.h [code] | |
| Fkc.cc [code] | Enter brief description of file here |
| flin.cc [code] | Linear equation solver for A * x = b |
| dboc/float.h [code] | Enter brief description of file here |
| input/float.h [code] | Enter brief description of file here |
| Fme.cc [code] | Enter brief description of file here |
| Fmi.cc [code] | Enter brief description of file here |
| FmiL2.cc [code] | Enter brief description of file here |
| FmitT2.cc [code] | Enter brief description of file here |
| fndcor.cc [code] | Get the amount of core memory available from input |
| ccsort/fock.cc [code] | Enter brief description of file here |
| cints/Fock/fock.cc [code] | Enter brief description of file here |
| fock.h [code] | |
| fock_build.cc [code] | Enter brief description of file here |
| ccdensity/fold.cc [code] | Enter brief description of file here |
| mp2/fold.cc [code] | Enter brief description of file here |
| fold_ROHF.cc [code] | Enter brief description of file here |
| fold_UHF.cc [code] | Enter brief description of file here |
| follow_evec_UHF.cc [code] | Enter brief description of file here |
| follow_root.cc [code] | Enter brief description of file here |
| form_diagonal.cc [code] | Enter brief description of file here |
| form_fock_full.cc [code] | Enter brief description of file here |
| form_ov.cc [code] | Form OV arrays of Bendazzoli and Evangelisti, JCP 98, 3141 (1993) |
| form_vec.cc [code] | Enter brief description of file here |
| formg2.cc [code] | Enter brief description of file here |
| formg_direct.cc [code] | Enter brief description of file here |
| formgc.cc [code] | Enter brief description of file here |
| formgo.cc [code] | Enter brief description of file here |
| fragment.cc [code] | Six coordinates for non-bonded fragments |
| fragment.h [code] | Six coordinates for non-bonded fragments |
| free_grid_structs.cc [code] | Enter brief description of file here |
| free_grid_structs.h [code] | Enter brief description of file here |
| freeze_orbs.cc [code] | Enter brief description of file here |
| freq_energy_cart.cc [code] | Freq_energy_cart(): computes frequencies from energies generated by cartesian displacements - formulas are in disp_freq_energy_cart.cc |
| freq_grad.cc [code] | Freq_grad_irrep(): computes frequencies from gradients for an irrep block freq_grad_nosymm(): computes frequencies from gradients for all coordinates ignoring symmetry |
| freq_grad_cart.cc [code] | Freq_grad_cart(): computes frequencies from gradients and cartesian disps |
| Frozen.h [code] | Enter brief description of file here |
| frozen_core.cc [code] | Enter brief description of file here |
| frzcpi.cc [code] | |
| frzvpi.cc [code] | |
| FSD.cc [code] | Enter brief description of file here |
| FT2.cc [code] | Enter brief description of file here |
| FT2_cc2.cc [code] | Enter brief description of file here |
| functional.cc [code] | |
| functional.h [code] | Enter brief description of file here |
| functional_u.cc [code] | |
| functional_u.h [code] | Enter brief description of file here |
| functions.cc [code] | Enter brief description of file here |
| ccdensity/G.cc [code] | Enter brief description of file here |
| cclambda/G.cc [code] | Enter brief description of file here |
| G_norm.cc [code] | Enter brief description of file here |
| Gabcd.cc [code] | Enter brief description of file here |
| Gciab.cc [code] | Enter brief description of file here |
| genci.cc [code] | |
| genci.h [code] | |
| gencic.cc [code] | |
| lib/libchkpt/geom.cc [code] | |
| bin/dboc/geom.cc [code] | Enter brief description of file here |
| bin/geom/geom.cc [code] | Compute geometrical parameters |
| get_address.cc [code] | |
| get_canonical.cc [code] | Enter brief description of file here |
| get_eom_params.cc [code] | Enter brief description of file here |
| get_filename.cc [code] | |
| get_frozen.cc [code] | Enter brief description of file here |
| get_frzpi.cc [code] | Get frozen core/virtuals per irrep |
| get_global_address.cc [code] | |
| get_length.cc [code] | |
| detcas/get_mo_info.cc |