PSI File List

Here is a list of all documented files with brief descriptions:

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 [code]	Enter brief description of file here
detci/get_mo_info.cc [code]	Enter brief description of file here
ccdensity/get_moinfo.cc [code]	Enter brief description of file here
ccenergy/get_moinfo.cc [code]	Enter brief description of file here
cceom/get_moinfo.cc [code]	Enter brief description of file here
cchbar/get_moinfo.cc [code]	Enter brief description of file here
cclambda/get_moinfo.cc [code]	Enter brief description of file here
ccresponse/get_moinfo.cc [code]	Enter brief description of file here
ccsort/get_moinfo.cc [code]	Enter brief description of file here
cctriples/get_moinfo.cc [code]	Enter brief description of file here
cis/get_moinfo.cc [code]	Enter brief description of file here
mp2/get_moinfo.cc [code]	Enter brief description of file here
response/get_moinfo.cc [code]	Enter brief description of file here
stable/get_moinfo.cc [code]	Enter brief description of file here
transqt2/get_moinfo.cc [code]	Enter brief description of file here
get_mp2nos.cc [code]	Enter brief description of file here
get_nmo.cc [code]	Enter brief description of file here
get_numvols.cc [code]
get_opdm_lbl.cc [code]	Enter brief description of file here
get_optinfo.cc [code]	GET_OPTINFO reads optimization parameters from input.dat
ccdensity/get_params.cc [code]	Enter brief description of file here
ccenergy/get_params.cc [code]	Enter brief description of file here
cceom/get_params.cc [code]	Enter brief description of file here
cchbar/get_params.cc [code]	Enter brief description of file here
cclambda/get_params.cc [code]	Enter brief description of file here
ccresponse/get_params.cc [code]	Enter brief description of file here
ccsort/get_params.cc [code]	Enter brief description of file here
cis/get_params.cc [code]	Enter brief description of file here
mp2/get_params.cc [code]	Enter brief description of file here
response/get_params.cc [code]	Enter brief description of file here
stable/get_params.cc [code]	Enter brief description of file here
transqt2/get_params.cc [code]	Enter brief description of file here
get_rho_params.cc [code]	Enter brief description of file here
get_syminfo.cc [code]	GET_SYMINFO: gets symmetry info from chkpt and char_table.c
get_td_params.cc [code]	Enter brief description of file here
get_volpath.cc [code]
giao.cc [code]	Gauge-Including Atomic Orbitals
giao_deriv.cc [code]	Enter brief description of file here
giao_deriv.h [code]
giao_oe_deriv.cc [code]	Enter brief description of file here
giao_oe_deriv.h [code]
giao_te_deriv.cc [code]	Enter brief description of file here
giao_te_deriv.h [code]
Gibja.cc [code]	Enter brief description of file here
Gijab.cc [code]	Enter brief description of file here
Gijab_ROHF.cc [code]	Enter brief description of file here
Gijab_UHF.cc [code]	Enter brief description of file here
Gijka.cc [code]	Enter brief description of file here
Gijkl.cc [code]	Enter brief description of file here
git.h [code]
GL2.cc [code]	Enter brief description of file here
cints/global.h [code]	Enter brief description of file here
input/global.h [code]	Enter brief description of file here
globaldefs.h [code]	Enter brief description of file here
globals.cc [code]	Enter brief description of file here
ccdensity/globals.h [code]	Enter brief description of file here
ccenergy/globals.h [code]	Enter brief description of file here
cceom/globals.h [code]	Enter brief description of file here
cchbar/globals.h [code]	Enter brief description of file here
cclambda/globals.h [code]	Enter brief description of file here
ccresponse/globals.h [code]	Enter brief description of file here
ccsort/globals.h [code]	Enter brief description of file here
cctriples/globals.h [code]	Enter brief description of file here
cis/globals.h [code]	Enter brief description of file here
cphf/globals.h [code]	Enter brief description of file here
detcas/globals.h [code]	Enter brief description of file here
detcasman/globals.h [code]	Enter brief description of file here
detci/globals.h [code]	Enter brief description of file here
intder/globals.h [code]	Enter brief description of file here
mp2/globals.h [code]	Enter brief description of file here
mp2r12/globals.h [code]	Enter brief description of file here
mvo/globals.h [code]	Enter brief description of file here
nonbonded/globals.h [code]
oeprop/globals.h [code]	Enter brief description of file here
response/globals.h [code]	Enter brief description of file here
stable/globals.h [code]	Enter brief description of file here
transqt/globals.h [code]	Enter brief description of file here
transqt2/globals.h [code]	Enter brief description of file here
gnorm.cc [code]	Enter brief description of file here
gnorm.h [code]	Enter brief description of file here
mvo/gprgid.c [code]
transqt/gprgid.c [code]
cints/gprgid.cc [code]	Program id
cscf/gprgid.cc [code]	Enter brief description of file here
geom/gprgid.cc [code]	Enter brief description of file here
mp2r12/gprgid.cc [code]	Enter brief description of file here
psi3/gprgid.cc [code]	Enter brief description of file here
grad.cc [code]
grad_energy.cc [code]	GRAD_ENERGY computes a file11 entry from energies in chkpt Rollin King, 2002
grad_save.cc [code]	ENERGY_SAVE.CC Rollin King, 2002 function executes if optinfo.mode == MODE_ENERGY_SAVE
gradient.cc [code]	Enter brief description of file here
graphset.cc [code]	Routines needed to maintain the GraphSet Object
grid.cc [code]	Enter brief description of file here
grid_dens_2d.cc [code]	Enter brief description of file here
grid_dens_3d.cc [code]	Enter brief description of file here
grid_init.cc [code]	Enter brief description of file here
grid_init.h [code]	Enter brief description of file here
grid_mo.cc [code]	Enter brief description of file here
grid_oeprop.cc [code]	Enter brief description of file here
grid_unitvec.cc [code]	Enter brief description of file here
cints/Tools/gto.cc [code]
input/gto.cc [code]	Enter brief description of file here
gto.h [code]
guess.cc [code]	Enter brief description of file here
h0block.cc [code]	Some code associated with the H0block structure, which does the preconditioning for the Olsen/Davidson procedure
h0block_ols_upd.c [code]
h_compute.cc [code]	Enter brief description of file here
ccenergy/halftrans.cc [code]	Enter brief description of file here
cclambda/halftrans.cc [code]	Enter brief description of file here
hash.cc [code]	Enter brief description of file here
hash.h [code]
cceom/hbar_extra.cc [code]	Enter brief description of file here
cclambda/hbar_extra.cc [code]	Enter brief description of file here
ccresponse/hbar_extra.cc [code]	Enter brief description of file here
hbar_norms.cc [code]	Enter brief description of file here
hessian.cc [code]	Enter brief description of file here
HET1_Wabef.cc [code]	Enter brief description of file here
hf_fock.cc [code]	Enter brief description of file here
hf_fock.h [code]
hf_fock_thread.cc [code]	Enter brief description of file here
hfwfn.cc [code]	Enter brief description of file here
hfwfn.h [code]	Enter brief description of file here
HXY.cc [code]	Enter brief description of file here
ccdensity/Iab.cc [code]	Enter brief description of file here
mp2/Iab.cc [code]	Enter brief description of file here
ccdensity/Iai.cc [code]	Enter brief description of file here
mp2/Iai.cc [code]	Enter brief description of file here
ict.cc [code]
idmrpt2.cc [code]
idmrpt2.h [code]
idmrpt2_add_matrices.cc [code]
idmrpt2_f_int.cc [code]
idmrpt2_Heff.cc [code]
idmrpt2_Heff_doubles.cc [code]
idmrpt2_Heff_singles.cc [code]
idmrpt2_t1_amps.cc [code]
idmrpt2_t2_amps.cc [code]
ccdensity/idx_error.cc [code]	Enter brief description of file here
ccsort/idx_error.cc [code]	Enter brief description of file here
transqt2/idx_error.cc [code]	Enter brief description of file here
ccdensity/idx_permute.cc [code]	Enter brief description of file here
ccsort/idx_permute.cc [code]	Enter brief description of file here
idx_permute_multipass.cc [code]	Enter brief description of file here
ccsort/idx_permute_presort.cc [code]	Enter brief description of file here
transqt2/idx_permute_presort.cc [code]	Enter brief description of file here
ccdensity/Iia.cc [code]	Enter brief description of file here
mp2/Iia.cc [code]	Enter brief description of file here
ccdensity/Iij.cc [code]	Enter brief description of file here
mp2/Iij.cc [code]	Enter brief description of file here
import_vector.cc [code]	Enter brief description of file here
cscf/includes.h [code]	Enter brief description of file here
oeprop/includes.h [code]	Enter brief description of file here
index.cc [code]
index.h [code]	This class is used to store n-tuples of MOs indices (p,q,r,..)
indpairs.cc [code]	Enter brief description of file here
indpairs.h [code]	Enter brief description of file here
libchkpt/init.cc [code]
libdpd/init.cc [code]	Enter brief description of file here
libpsio/init.cc [code]
ccenergy/init_amps.cc [code]	Enter brief description of file here
cclambda/init_amps.cc [code]	Enter brief description of file here
init_array.cc [code]
init_close_shell_info.cc [code]	Enter brief description of file here
init_close_shell_info.h [code]	Enter brief description of file here
init_elem_names.cc [code]	Enter brief description of file here
init_globals.cc [code]	Initialise global variables
init_matrix.cc [code]	Initialize a matrix of doubles
init_prun_conc_grid.cc [code]	Enter brief description of file here
init_prun_conc_grid.h [code]	Enter brief description of file here
init_prun_prim_atomic_grid.cc [code]	Enter brief description of file here
init_prun_prim_atomic_grid.h [code]	Enter brief description of file here
init_scf.cc [code]	Enter brief description of file here
init_uhf.cc [code]	Enter brief description of file here
init_unf_conc_grid.cc [code]	Enter brief description of file here
init_unf_conc_grid.h [code]	Enter brief description of file here
init_unf_prim_atomic_grid.cc [code]	Enter brief description of file here
init_unf_prim_atomic_grid.h [code]	Enter brief description of file here
init_X.cc [code]	Enter brief description of file here
initialize.cc [code]	Enter brief description of file here
inline.h [code]	Inline functions, used to compute simple internal values
input.cc [code]	Set up a PSI computation based on user input
input.h [code]	Enter brief description of file here
int_array.cc [code]	This file includes the integer versions of several psi routines for handling arrays and matrices of doubles
int_fjt.cc [code]
int_fjt.h [code]
intco.cc [code]	Enter brief description of file here
intco.h [code]	Enter brief description of file here
intder.cc [code]	Transform Internal Coordinates and their Derivatives
extrema/Internals/internals.cc [code]	Member functions for internals derived base class
optking/internals.cc [code]	INTERNALS.CC member functions for internals class
extrema/Internals/internals.h [code]	Derived class internals declaration
optking/internals.h [code]	Class declaration for internals
internals_B.cc [code]	Member functions of internals derived class associated with the B matrix
detcas/ints.cc [code]	Enter brief description of file here
detci/ints.cc [code]	Enter brief description of file here
invert.cc [code]	Invert a small matrix
invert_RPA_RHF.cc [code]	Enter brief description of file here
io.cc [code]	Enter brief description of file here
iopen.cc [code]
ip_alloc.cc [code]	Enter brief description of file here
ip_cwk.cc [code]	Enter brief description of file here
ip_data.cc [code]	Rudimentary data retrieval routines from the input file
ip_error.cc [code]	Enter brief description of file here
ip_error.h [code]	Enter brief description of file here
ip_global.h [code]	Enter brief description of file here
ip_karray.cc [code]	These routines manipulate keyword arrays. A keyword array differs from a data array in that its indices are indicated by a keyword segment. For example: array:0:1 = 6 is a keyword array element. The count is the upper bound plus 1
ip_lib.h [code]	Enter brief description of file here
ip_print.cc [code]	Enter brief description of file here
ip_read.cc [code]	Enter brief description of file here
ip_types.h [code]	Enter brief description of file here
ipv1_config.cc [code]
irb.cc [code]
irr_labs.cc [code]
irrep.cc [code]	IRREP.CC : symmetrizes set of delocalized internal coordinates also places irreps of coordinates in global array 'irr'
iwl.h [code]
iwl_tebuf.cc [code]	Enter brief description of file here
iwl_tebuf.h [code]
keyword.cc [code]
kinetic.cc [code]	Enter brief description of file here
L1.cc [code]	Enter brief description of file here
L1FL2.cc [code]	Enter brief description of file here
L2.cc [code]	Enter brief description of file here
L3_AAA.cc [code]	Enter brief description of file here
L3_AAB.cc [code]	Enter brief description of file here
label.cc [code]
ccdensity/lag.cc [code]	Enter brief description of file here
mp2/lag.cc [code]	Enter brief description of file here
lagcalc.cc [code]	Routine that does the work for the CI Lagrangian computation
lagr.cc [code]
lambda_residuals.cc [code]	Enter brief description of file here
Lamp_write.cc [code]	Enter brief description of file here
lapack_intfc.cc [code]	Interface to LAPACK routines
LCX.cc [code]	Enter brief description of file here
lebedev_init.cc [code]	Enter brief description of file here
lebedev_init.h [code]	Enter brief description of file here
LHX1Y1.cc [code]	Enter brief description of file here
LHX1Y2.cc [code]	Enter brief description of file here
LHX2Y2.cc [code]	Enter brief description of file here
libciomr.h [code]
lin_bend.h [code]	Class for pairs of orthogonal linear bend coordinates; lin with linval1 is toward an axis perpendicular with A-B-C with maximum overlap with the y-axis; lin with linval2 is orthogonal to this axis
dboc/linalg.cc [code]	Enter brief description of file here
input/linalg.cc [code]	Enter brief description of file here
dboc/linalg.h [code]	Enter brief description of file here
input/linalg.h [code]	Enter brief description of file here
linresp.cc [code]	Enter brief description of file here
Lmag.cc [code]	Enter brief description of file here
lmp2.cc [code]	Enter brief description of file here
Lnorm.cc [code]	Enter brief description of file here
ccenergy/local.cc [code]	Enter brief description of file here
cceom/local.cc [code]	Enter brief description of file here
cclambda/local.cc [code]	Enter brief description of file here
ccresponse/local.cc [code]	Enter brief description of file here
ccsort/local.cc [code]	Enter brief description of file here
cis/local.cc [code]	Enter brief description of file here
cusp/local.cc [code]	Enter brief description of file here
localize/local.cc [code]	Localize the orbitals
ccenergy/Local.h [code]	Enter brief description of file here
cceom/Local.h [code]	Enter brief description of file here
cclambda/Local.h [code]	Enter brief description of file here
ccresponse/Local.h [code]	Enter brief description of file here
ccsort/Local.h [code]	Enter brief description of file here
cis/Local.h [code]	Enter brief description of file here
local_guess.cc [code]	Enter brief description of file here
local_magnetic.cc [code]	Enter brief description of file here
local_polar.cc [code]	Enter brief description of file here
Lsave.cc [code]	Enter brief description of file here
ltdensity.cc [code]	Enter brief description of file here
ltdensity_intermediates.cc [code]	Enter brief description of file here
lubksb.cc [code]
ludcmp.cc [code]
cints/main.cc [code]	Integral Computation Module
oeprop/main.cc [code]	Enter brief description of file here
psimrcc/main.cc [code]
main.h [code]
make_disp.cc [code]	Displaces along all coordinates + and - by disp_size need to save geometry to last step for gradients by energy
make_disp_cart.cc [code]	Displaces + and - along all cartesian coordinates
manybody.cc [code]
manybody.h [code]
mat_in.cc [code]	Read in a matrix from an input stream (deprecated)
mat_print.cc [code]	Print a matrix to a file in a formatted style
math_tools.cc [code]	Member functions for math tools concrete class
math_tools.h [code]	Math tools concrete class header file
psimrcc/matrix.cc [code]
psirb/matrix.cc [code]
matrix.h [code]
matrix_addressing.cc [code]
matrix_memory_and_io.cc [code]
matrixtmp.cc [code]
matrixtmp.h [code]
max_am.cc [code]
mcscf.cc [code]
mcscf.h [code]
libderiv/mem_man.c [code]	Enter brief description of file here
libint/mem_man.c [code]	Enter brief description of file here
libr12/mem_man.c [code]	Enter brief description of file here
libderiv/mem_man.h [code]	Enter brief description of file here
libint/mem_man.h [code]	Enter brief description of file here
libr12/mem_man.h [code]	Enter brief description of file here
memfree.cc [code]	Enter brief description of file here
memory.cc [code]
memory_manager.cc [code]
memory_manager.h [code]
detci/misc.cc [code]	Enter brief description of file here
intder/misc.cc [code]	Enter brief description of file here
oeprop/misc.cc [code]	Enter brief description of file here
optking/misc.cc [code]	Miscellaneous little matrix and print functions
mitrush_iter.cc [code]	Mitrushenkov iterative scheme for RAS CI's
mitrush_update.cc [code]
mkpt2.cc [code]	Enter brief description of file here
mkpt2.h [code]
mkpt2_ints.cc [code]	Enter brief description of file here
mkpt2_ints.h [code]	Enter brief description of file here
mkpt2_ints_thread.cc [code]	Enter brief description of file here
mmult.cc [code]	Multiply two matrices (superceded by C_DGEMM)
mo_overlap.cc [code]	Enter brief description of file here
mo_overlap.h [code]	Enter brief description of file here
mocube.cc [code]	Make Gaussian-compatible cube file
mocube.h [code]	Enter brief description of file here
mohess.cc [code]	Enter brief description of file here
cints/Tools/moinfo.cc [code]
dboc/moinfo.cc [code]	Enter brief description of file here
psimrcc/moinfo.cc [code]
cints/Tools/moinfo.h [code]
dboc/moinfo.h [code]	Enter brief description of file here
mp2/moinfo.h [code]	Enter brief description of file here
psimrcc/moinfo.h [code]	This class stores all the info regarding MOs
ccdensity/MOInfo.h [code]	Enter brief description of file here
ccenergy/MOInfo.h [code]	Enter brief description of file here
cceom/MOInfo.h [code]	Enter brief description of file here
cchbar/MOInfo.h [code]	Enter brief description of file here
cclambda/MOInfo.h [code]	Enter brief description of file here
ccresponse/MOInfo.h [code]	Enter brief description of file here
ccsort/MOInfo.h [code]	Enter brief description of file here
cctriples/MOInfo.h [code]	Enter brief description of file here
cis/MOInfo.h [code]	Enter brief description of file here
mp2r12/MOInfo.h [code]	MOInfo structure header file
mvo/MOInfo.h [code]	MOInfo structure of checkpoint information
response/MOInfo.h [code]	MOInfo structure with checkpoint information about MO's
stable/MOInfo.h [code]	MOInfo structure with info about MO's from checkpoint
transqt/MOInfo.h [code]	MOInfo structure
transqt2/MOInfo.h [code]	MOInfo structure with information about MO's from checkpoint
moinfo_corr.cc [code]	Enter brief description of file here
moinfo_corr.h [code]
moinfo_mappings.cc [code]
moinfo_model_space.cc [code]
moinfo_slaterdeterminant.cc [code]
moinfo_system_tuning.cc [code]
cints/Tools/molecule.cc [code]
intder/molecule.cc [code]	Enter brief description of file here
cints/Tools/molecule.h [code]
dboc/molecule.h [code]	Enter brief description of file here
intder/molecule.h [code]	Enter brief description of file here
moment_deriv1.cc [code]	Enter brief description of file here
moment_deriv1.h [code]
moment_ints.cc [code]	Enter brief description of file here
moment_ints.h [code]
cints/MP2/mp2.cc [code]	Enter brief description of file here
cis/mp2.cc [code]	Enter brief description of file here
mp2/mp2.cc [code]	Canonical evaluation of MP2 energy and gradients
mp2.h [code]
mp2_energy.cc [code]	Enter brief description of file here
cints/MP2R12/mp2r12.cc [code]	Enter brief description of file here
mp2r12/mp2r12.cc [code]	MP2-R12 energy evaluation
mp2r12.h [code]
mp2r12_energy.cc [code]	Enter brief description of file here
mpn.cc [code]	Enter brief description of file here
mprefxyz.cc [code]	Enter brief description of file here
mrcc.cc [code]
mrcc.h [code]
mrcc_add_matrices.cc [code]
mrcc_bwccsd.cc [code]
mrcc_canonicalization.cc [code]
mrcc_compute.cc [code]
mrcc_energy.cc [code]
mrcc_f_int.cc [code]
mrcc_Heff.cc [code]
mrcc_mkccsd.cc [code]
mrcc_mkccsd_residual.cc [code]
mrcc_t1_amps.cc [code]
mrcc_t2_amps.cc [code]
mrcc_t3_amps.cc [code]
mrcc_t3_amps_diag34.cc [code]
mrcc_t_amps.cc [code]
mrcc_tau.cc [code]
mrcc_w_int.cc [code]
mrcc_w_t3_int.cc [code]
mrcc_z_int.cc [code]
mvo.cc [code]	Compute modified virtual orbitals, etc
mxmb.cc [code]	Wrapper for the mmult function
nallatom.cc [code]
nao.cc [code]
natom.cc [code]
ncalcs.cc [code]
new_d1diag.cc [code]	Enter brief description of file here
new_geom.cc [code]	NEW_GEOM performs the back-transformation to cartesian coordinates. It computes a new cartesian geometry from an old cartesian geometry and a set of internal coordinate displacements it returns 1 if a new cartesian geometry was successfully determined
newmm_rking.cc [code]	Matrix multiplication routine (deprecated)
nfzc.cc [code]
nfzv.cc [code]
nirreps.cc [code]
nmo.cc [code]
nonbonded.cc [code]
nonbonded.h [code]
ccdensity/norm.cc [code]	Enter brief description of file here
cceom/norm.cc [code]	Enter brief description of file here
norm_HC1.cc [code]	Enter brief description of file here
norm_HET1.cc [code]	Enter brief description of file here
norm_quartet.cc [code]	Enter brief description of file here
norm_quartet.h [code]
normalize.cc [code]	Normalize a set of vectors
nprim.cc [code]
nshell.cc [code]
nso.cc [code]
nsymhf.cc [code]
num_unique_atom.cc [code]
num_unique_shell.cc [code]
occ_fun.cc [code]	Enter brief description of file here
odometer.cc [code]	Enter brief description of file here
odometer.h [code]	Enter brief description of file here
oe_deriv1.cc [code]	Computation of the one-electron integral derivatives
oe_deriv1.h [code]
oe_deriv1_darwin1.cc [code]	Compute the derivative of the one-electron Darwin relativistic correction
oe_deriv1_darwin1_test.cc [code]
oe_deriv1_ints.cc [code]	Enter brief description of file here
oe_deriv1_ints.h [code]	Enter brief description of file here
oe_deriv1_mvc.cc [code]
oe_deriv1_mvc_test.cc [code]
oe_deriv1_osrr.cc [code]	Enter brief description of file here
oe_deriv1_osrr.h [code]
oe_deriv2.cc [code]	One-electron integral second derivatives
oe_deriv2.h [code]
oe_deriv2_osrr.cc [code]	Enter brief description of file here
oe_deriv2_osrr.h [code]
oe_ints.cc [code]	One-electron integrals
oe_ints.h [code]
cints/Default_Ints/oe_osrr.cc [code]	Enter brief description of file here
input/oe_osrr.cc [code]	Enter brief description of file here
oe_osrr.h [code]	Enter brief description of file here
oe_osrr_float.cc [code]	Enter brief description of file here
oeprop.cc [code]	Compute One-Electron Properties
oeprop_ints.cc [code]	Enter brief description of file here
oeprop_ints.h [code]
og_addr.cc [code]	Enter brief description of file here
oldcalc.cc [code]	Enter brief description of file here
olsen_update.cc [code]
olsengraph.cc [code]	Enter brief description of file here
olsenupdt.cc [code]	Enter brief description of file here
onepdm.cc [code]	Enter brief description of file here
detci/opdm.cc [code]	Enter brief description of file here
mp2/opdm.cc [code]	Enter brief description of file here
open.cc [code]
open_check.cc [code]
openpi.cc [code]
operation.cc [code]
operation.h [code]
operation_compute.cc [code]
operation_contraction.cc [code]
operation_sort.cc [code]
opt.cc [code]	Main optking function OPT.CC Rollin King, begun 1999 command-line internal specifier what it does --opt_step MODE_OPT_STEP take an ordinary geometry optimization step --disp_nosymm MODE_DISP_NOSYMM displaces along all internals, assumes no sym --disp_irrep MODE_DISP_IRREP displaces along all internals labeled as IRREP --disp_load MODE_DISP_LOAD load a previous displacement from PSIF to chkpt --disp_user MODE_DISP_USER perform displacements given in input --load_ref MODE_LOAD_REF load undisplaced reference geometry into chkpt --freq_energy MODE_FREQ_ENERGY not yet supported --grad_energy MODE_GRAD_ENERGY use energies in chkpt to compute a gradient --freq_grad_nosymm MODE_FREQ_GRAD_NOSYMM use grads in chkpt to compute freqs, assumes no sym --freq_grad_irrep MODE_FREQ_GRAD_IRREP use grads in chkpt to compute IRREP freqs --grad_save MODE_GRAD_SAVE save the gradient in chkpt to PSIF list --energy_save MODE_ENERGY_SAVE save the energy in chkpt to PSIF list --reset_prefix MODE_RESET_PREFIX only reset the prefix of PSIF --disp_num_plus MODE_DISP_NUM_PLUS only increment the current displacement number PSIF --delete_binaries MODE_DELETE_BINARIES just delete binary files --test_B MODE_TEST_BMAT build B matrix and test numerically --points optinfo.points save the energy in chkpt to PSIF list --disp_num optinfo.disp_num displacement index (by default read from PSIF) --irrep optinfo.irrep the irrep (1,2,...) being displaced or computed
opt.h [code]	Opt.h header file
opt_step.cc [code]	OPT_STEP.CC takes geometry steps using gradients -- optking's default operation
optrot.cc [code]	Enter brief description of file here
orb_mix.cc [code]	Enter brief description of file here
orbspi.cc [code]
ortho_Rs.cc [code]	Enter brief description of file here
oscillator_strength.cc [code]	Enter brief description of file here
osrecur.cc [code]	Enter brief description of file here
osrecur.h [code]	Enter brief description of file here
out_of_core.cc [code]	Enter brief description of file here
out_of_plane.h [code]	Class for out-of-plane angles
lib/libbasis/overlap.cc [code]	Enter brief description of file here
bin/cclambda/overlap.cc [code]	Enter brief description of file here
bin/dboc/overlap.cc [code]	Enter brief description of file here
bin/input/overlap.cc [code]	Enter brief description of file here
bin/oeprop/overlap.cc [code]	Enter brief description of file here
overlap.h [code]	Enter brief description of file here
overlap_float.cc [code]	Enter brief description of file here
overlap_LAMPS.cc [code]	Enter brief description of file here
override_occ.cc [code]
packit_c.cc [code]	Enter brief description of file here
packit_o.cc [code]	Enter brief description of file here
pade.cc [code]	Enter brief description of file here
pade.h [code]	Enter brief description of file here
pair_energies.cc [code]	Enter brief description of file here
detcas/params.cc [code]	Enter brief description of file here
detci/params.cc [code]	Enter brief description of file here
intder/params.cc [code]	Enter brief description of file here
dboc/params.h [code]	Enter brief description of file here
detcas/params.h [code]	Enter brief description of file here
intder/params.h [code]	Enter brief description of file here
mp2/params.h [code]	Enter brief description of file here
mvo/params.h [code]	Enter brief description of file here
ccdensity/Params.h [code]	Enter brief description of file here
ccenergy/Params.h [code]	Enter brief description of file here
cceom/Params.h [code]	Enter brief description of file here
cchbar/Params.h [code]	Enter brief description of file here
cclambda/Params.h [code]	Enter brief description of file here
ccresponse/Params.h [code]	Enter brief description of file here
ccsort/Params.h [code]	Enter brief description of file here
cctriples/Params.h [code]	Enter brief description of file here
cis/Params.h [code]	Enter brief description of file here
mp2r12/Params.h [code]	Enter brief description of file here
response/Params.h [code]	Enter brief description of file here
stable/Params.h [code]	Enter brief description of file here
transqt/Params.h [code]	Enter brief description of file here
transqt2/Params.h [code]	Enter brief description of file here
parse_var.cc [code]	Enter brief description of file here
cints/parsing.cc [code]	Parse the input file and command line for CINTS specific options
input/parsing.cc [code]	Enter brief description of file here
oeprop/parsing.cc [code]	Enter brief description of file here
parsing.h [code]	Parsing header file
pertbar.cc [code]	Enter brief description of file here
phase_check.cc [code]
phases.cc [code]	Enter brief description of file here
cusp/phi.cc [code]	Enter brief description of file here
mocube/phi.cc [code]	Enter brief description of file here
polar.cc [code]	Enter brief description of file here
polarize.cc [code]	Enter brief description of file here
pople.cc [code]	Pople's method for solving linear equations
populate.cc [code]	Enter brief description of file here
precondition.cc [code]	Enter brief description of file here
prefix.cc [code]
dboc/print.cc [code]	Enter brief description of file here
oeprop/print.cc [code]	Enter brief description of file here
print_array.cc [code]	Print a lower-triangle array of doubles
print_evals.cc [code]	Enter brief description of file here
print_grid.cc [code]	Enter brief description of file here
print_mat.cc [code]	Print a matrix of doubles
print_X.cc [code]	Enter brief description of file here
print_zmat.cc [code]	PRINT_ZMAT() printout z-matrix
printing.cc [code]	Enter brief description of file here
prints.cc [code]	Enter brief description of file here
prints.h [code]
ccenergy/priority.cc [code]	Enter brief description of file here
mp2/priority.cc [code]	Enter brief description of file here
probabil.cc [code]	Contains some probability functions
projection.cc [code]	Enter brief description of file here
projections.cc [code]	Enter brief description of file here
prototypes.h [code]	Enter brief description of file here
pseudoenergy.cc [code]	Enter brief description of file here
pseudopolar.cc [code]	Enter brief description of file here
psi3.cc [code]	Enter brief description of file here
psi_start.cc [code]	Initialize input, output, file prefix, etc
psi_stop.cc [code]	Close input and output, stop input parser
psiclean.cc [code]	Delete scratch files
psimrcc.cc [code]
psimrcc.h [code]
psio.h [code]
psio.hpp [code]
psirb.cc [code]	PSI3 Ruby driver module
psirb.h [code]
puream.cc [code]
purge.cc [code]	Enter brief description of file here
qt.h [code]	Header file for the Quantum Trio Library
quartet_data.cc [code]	Enter brief description of file here
quartet_data.h [code]
quartet_permutations.cc [code]	Enter brief description of file here
quartet_permutations.h [code]
r12_quartet_data.cc [code]	Enter brief description of file here
r12_quartet_data.h [code]
r12_te_ints.cc [code]	Enter brief description of file here
r12_te_ints.h [code]
r_vrr_build.c [code]	Enter brief description of file here
rad_extent.cc [code]	Enter brief description of file here
rad_extent.h [code]
ras_set.cc [code]	Obtain orbital space and reordering for CI/MCSCF wavefunctions
rccsd.cc [code]	Enter brief description of file here
rci.cc [code]	Enter brief description of file here
lib/libiwl/rdone.cc [code]
bin/cscf/rdone.cc [code]	Enter brief description of file here
lib/libiwl/rdtwo.cc [code]
bin/cscf/rdtwo.cc [code]	Enter brief description of file here
read.cc [code]
read11.cc [code]	Enter brief description of file here
read_basis.cc [code]	Enter brief description of file here
read_basset.cc [code]	Enter brief description of file here
read_cart.cc [code]	Enter brief description of file here
read_charges.cc [code]	Enter brief description of file here
read_chkpt.cc [code]	Enter brief description of file here
read_constraints.cc [code]	READ_CONSTRAINTS reads constraints from "FIXED_INTCO" section of input or intco files, the constrained internals must already be present in the list of all of the simple internal coordinates
read_dens.cc [code]	Enter brief description of file here
read_density.cc [code]	Enter brief description of file here
read_entry.cc [code]
read_gen_opdm.cc [code]	Enter brief description of file here
read_gen_opdm.h [code]
geom/read_geom.cc [code]	Enter brief description of file here
intder/read_geom.cc [code]	Enter brief description of file here
read_geomdat.cc [code]	Enter brief description of file here
read_guess.cc [code]	Enter brief description of file here
read_lag.cc [code]	Enter brief description of file here
read_mo_spaces.cc [code]
read_scf_occ_evec.cc [code]	Enter brief description of file here
read_scf_occ_evec.h [code]
read_scf_opdm.cc [code]	Enter brief description of file here
read_scf_opdm.h [code]
read_zmat.cc [code]	Enter brief description of file here
recursion.cc [code]	Enter brief description of file here
ref.cc [code]
ref_orbs.cc [code]	Enter brief description of file here
reference.cc [code]	Enter brief description of file here
relax_D.cc [code]	Enter brief description of file here
ccdensity/relax_I.cc [code]	Enter brief description of file here
mp2/relax_I.cc [code]	Enter brief description of file here
relax_I_ROHF.cc [code]	Enter brief description of file here
relax_I_UHF.cc [code]	Enter brief description of file here
relax_opdm.cc [code]	Enter brief description of file here
reorder_qt.cc [code]	Obtain the QT orbital reordering array between Pitzer and correlated order
reorient.cc [code]	Enter brief description of file here
resort_gamma.cc [code]	Enter brief description of file here
resort_tei.cc [code]	Enter brief description of file here
response.cc [code]	Module to compute various response properties
restart.cc [code]	Enter brief description of file here
restart_with_root.cc [code]	Enter brief description of file here
rhf.cc [code]	Enter brief description of file here
rhfwfn.h [code]	Enter brief description of file here
rmp2_energy.cc [code]	Enter brief description of file here
rmp2_energy.h [code]	Enter brief description of file here
rmp2_energy_thread.cc [code]	Enter brief description of file here
rmp2r12_energy.cc [code]	Enter brief description of file here
rmp2r12_energy.h [code]
rmp2r12_energy_thread.cc [code]	Enter brief description of file here
roci.cc [code]	Enter brief description of file here
rohf.cc [code]	Enter brief description of file here
rootfind.cc [code]	Simple root finding methods
rot_inv.cc [code]	Routines for determining the rotational invariance of gradients
rot_inv.h [code]
rotate.cc [code]	Enter brief description of file here
rotate_orbs.cc [code]	Enter brief description of file here
rotate_vector.cc [code]	Enter brief description of file here
rotation.cc [code]	Enter brief description of file here
rotation.h [code]	Enter brief description of file here
rotational_strength.cc [code]	Enter brief description of file here
rottype.cc [code]
rref.cc [code]
rsp.cc [code]	Diagonalize a symmetric matrix in packed (lower triangular) form
rtdensity.cc [code]	Enter brief description of file here
ruby.cc [code]	Contains Ruby initialization and some global functions
runcmd.cc [code]	Enter brief description of file here
rw.cc [code]
rzero.cc [code]	Enter brief description of file here
s1.cc [code]	Enter brief description of file here
s1v.cc [code]	Enter brief description of file here
s2.cc [code]	Enter brief description of file here
s2v.cc [code]	Enter brief description of file here
s3.cc [code]	Enter brief description of file here
s3_block_bz.cc [code]	Enter brief description of file here
s3_block_vect.c [code]
s3_vector.c [code]
s3v.cc [code]	Enter brief description of file here
salc.cc [code]	SALC.CC : constructor functions for salc_set
salc.h [code]	Class for salcs
save_X.cc [code]	Enter brief description of file here
scf.cc [code]
scf_check.cc [code]	Enter brief description of file here
scf_input.cc [code]	Enter brief description of file here
scf_iter.cc [code]	Enter brief description of file here
scf_iter_2.cc [code]	Enter brief description of file here
scf_parsing.cc [code]	Enter brief description of file here
scf_parsing.h [code]
schmidt.cc [code]	Gram-Schmidt orthogonalize a set of vectors
lib/libqt/schmidt_add.cc [code]	Gram-Schmidt orthogonalize vector and add to set
bin/cceom/schmidt_add.cc [code]	Enter brief description of file here
schmit.cc [code]	Enter brief description of file here
schmit_uhf.cc [code]	Enter brief description of file here
schwartz.cc [code]	Enter brief description of file here
schwartz.h [code]
sdot.cc [code]	Enter brief description of file here
sem.cc [code]	Enter brief description of file here
sem_test.cc [code]	Enter brief description of file here
semicanonical.cc [code]	Enter brief description of file here
/semicanonical.cc [code]	Enter brief description of file here
set_ciblks.cc [code]	Enter brief description of file here
set_default.cc [code]	Enter brief description of file here
setup.cc [code]	Enter brief description of file here
setup_io.cc [code]	Enter brief description of file here
an/setup_io.cc [code]	Set up and shut down I/O for detcasman
setup_io.h [code]	Enter brief description of file here
an/setup_io.h [code]	Enter brief description of file here
setup_LR.cc [code]	Enter brief description of file here
SG1.h [code]	Enter brief description of file here
shalf.cc [code]	Enter brief description of file here
shell.cc [code]	Enter brief description of file here
shell.h [code]	Enter brief description of file here
shell_block_matrix.cc [code]	Enter brief description of file here
shell_block_matrix.h [code]
shell_pairs.cc [code]	Enter brief description of file here
shell_pairs.h [code]
shell_transm.cc [code]
shells_per_am.cc [code]
shift.cc [code]	Shifts SCF eigenvalues corresponding to SOCC orbitals for ZAPTn
sigma.cc [code]	Routines to compute sigma = H * c
sigma_full.cc [code]	Enter brief description of file here
sigmaCC3.cc [code]	Enter brief description of file here
sigmaCC3_RHF.cc [code]	Enter brief description of file here
sigmaDD.cc [code]	Enter brief description of file here
sigmaDS.cc [code]	Enter brief description of file here
sigmaSD.cc [code]	Enter brief description of file here
sigmaSS.cc [code]	Enter brief description of file here
simple.h [code]	Simple coordinate concrete class declaration and definition
slater.cc [code]	Some of the Slater determinant routines
slaterd.cc [code]	Enter brief description of file here
slaterd.h [code]	Enter brief description of file here
slaterdset.cc [code]	Utility functions for importing/exporting sets of Slater determinants from the CI codes
slaterdset.h [code]	Header file for SlaterDetSets
sloc.cc [code]
sloc_new.cc [code]
small_fns.cc [code]	Enter brief description of file here
small_fns.h [code]
small_functions.cc [code]	Small utility functions
snuc.cc [code]
snumg.cc [code]
solve_pep.cc [code]	Solve a 2x2 pseudo-eigenvalue problem
sopi.cc [code]
lib/libqt/sort.cc [code]	Sort eigenvalues and eigenvectors into ascending order
bin/psimrcc/sort.cc [code]
sort.h [code]
ccenergy/sort_amps.cc [code]	Enter brief description of file here
cceom/sort_amps.cc [code]	Enter brief description of file here
cchbar/sort_amps.cc [code]	Enter brief description of file here
cclambda/sort_amps.cc [code]	Enter brief description of file here
mp2/sort_amps.cc [code]	Enter brief description of file here
sort_C.cc [code]	Enter brief description of file here
sort_I.cc [code]	Enter brief description of file here
sort_in_core.cc [code]
sort_lamps.cc [code]	Enter brief description of file here
sort_ltd_rohf.cc [code]	Enter brief description of file here
sort_ltd_uhf.cc [code]	Enter brief description of file here
sort_mrpt2.cc [code]
sort_oei.cc [code]	Enter brief description of file here
sort_opdm.cc [code]	Enter brief description of file here
sort_out_of_core.cc [code]
ccresponse/sort_pert.cc [code]	Enter brief description of file here
ccsort/sort_pert.cc [code]	Enter brief description of file here
sort_rtd_rohf.cc [code]	Enter brief description of file here
sort_rtd_uhf.cc [code]	Enter brief description of file here
sort_tei.cc [code]	Enter brief description of file here
sort_twopdm.cc [code]	Enter brief description of file here
sort_X.cc [code]	Enter brief description of file here
sortbuf.cc [code]
sortev.cc [code]	Enter brief description of file here
sortI.cc [code]	Enter brief description of file here
sortI_ROHF.cc [code]	Enter brief description of file here
sortI_UHF.cc [code]	Enter brief description of file here
sortone.cc [code]	Enter brief description of file here
sortone_ROHF.cc [code]	Enter brief description of file here
sortone_UHF.cc [code]	Enter brief description of file here
ccenergy/spinad_amps.cc [code]	Enter brief description of file here
cclambda/spinad_amps.cc [code]	Enter brief description of file here
sprim.cc [code]
sq.cc [code]
sq.h [code]
sq_rsp.cc [code]	Diagnoalize a symmetrix square matrix
sq_to_tri.cc [code]	Convert square matrix to lower triangle packing
sqoperator.cc [code]
sqoperator.h [code]
sqproduct.cc [code]
sqproduct.h [code]
sqsort.cc [code]
sqsort.h [code]
squlli.cc [code]
squlli.h [code]
sqvector.cc [code]
sqvector.h [code]
ssq.cc [code]	Compute expectation value of S^2
stable.cc [code]	Module to calculate eigenvalues and eigenvectors of the molecular orbital Hessian
statespi.cc [code]
static.h [code]	Static variables
ccenergy/status.cc [code]	Enter brief description of file here
cchbar/status.cc [code]	Enter brief description of file here
cclambda/status.cc [code]	Enter brief description of file here
step.cc [code]	Enter brief description of file here
stretch.h [code]	Class for stretches
stringblocks.cc [code]	Enter brief description of file here
stringblocks.h [code]	Enter brief description of file here
stringlist.cc [code]	Code to form the CI space as strings with all single replacements
strncpy.cc [code]	Override strncpy to ensure strings are terminated
structs.h [code]	Enter brief description of file here
stype.cc [code]
sym_label.cc [code]
sym_operations.cc [code]	Enter brief description of file here
symm.cc [code]	Enter brief description of file here
symm.h [code]
cints/Default_Deriv2/symmetrize.cc [code]
detci/oldcode/symmetrize.cc [code]
symmetrize.h [code]
symmetrize_deriv1.cc [code]	Enter brief description of file here
symmetrize_deriv1.h [code]
symmetry.cc [code]	Symmetry related functions
symoper.cc [code]
t1.cc [code]	Enter brief description of file here
t1_vrr_build.c [code]	Enter brief description of file here
t2.cc [code]	Enter brief description of file here
t2_vrr_build.c [code]	Enter brief description of file here
T3_AAA.cc [code]	Enter brief description of file here
T3_AAB.cc [code]	Enter brief description of file here
T3_RHF.cc [code]	Enter brief description of file here
T3_RHF_ic.cc [code]	Enter brief description of file here
task.cc [code]
ccenergy/tau.cc [code]	Enter brief description of file here
cchbar/tau.cc [code]	Enter brief description of file here
ccenergy/taut.cc [code]	Enter brief description of file here
cchbar/taut.cc [code]	Enter brief description of file here
taylor_fm_eval.cc [code]	Enter brief description of file here
taylor_fm_eval.h [code]
td_cleanup.cc [code]	Enter brief description of file here
td_print.cc [code]	Enter brief description of file here
td_setup.cc [code]	Enter brief description of file here
tdensity.cc [code]	Enter brief description of file here
te_deriv1_corr.cc [code]	Enter brief description of file here
te_deriv1_corr.h [code]
te_deriv1_ints.cc [code]	Enter brief description of file here
te_deriv1_ints.h [code]
te_deriv1_print.cc [code]	Enter brief description of file here
te_deriv1_scf.cc [code]	Enter brief description of file here
te_deriv1_scf.h [code]	Enter brief description of file here
te_deriv1_scf_thread.cc [code]	Enter brief description of file here
te_deriv1_scf_thread_symm.cc [code]	Enter brief description of file here
te_deriv2_scf.cc [code]	Enter brief description of file here
te_deriv2_scf.h [code]
te_deriv2_scf_symm.cc [code]	Enter brief description of file here
te_ints.cc [code]	Two-electron integrals
te_ints.h [code]
test_B.cc [code]	TEST_BMAT.CC : compares analytic and numerical B matrices
test_bfgs.cc [code]	Enter brief description of file here
thetas.cc [code]	Enter brief description of file here
time.cc [code]	DETCI-specific timing routines
timer.cc [code]	Obtain user and system timings for blocks of code
tmpl.h [code]	Enter brief description of file here
tocclean.cc [code]
toclast.cc [code]
toclen.cc [code]
tocprint.cc [code]
tocread.cc [code]
tocscan.cc [code]
tocwrite.cc [code]
torsion.h [code]	Class for torsions
tpdm.cc [code]	Compute the two-particle density matrix (TPDM)
tpool.cc [code]	Thread pools
tpool.h [code]	Enter brief description of file here
tqli.cc [code]	Diagonalizes a tridiagonal matrix output by tred2
trace42_13.cc [code]	Enter brief description of file here
trans4_close.cc [code]	Enter brief description of file here
trans4_init.cc [code]	Enter brief description of file here
trans4_mat_irrep_close.cc [code]	Enter brief description of file here
trans4_mat_irrep_init.cc [code]	Enter brief description of file here
trans4_mat_irrep_rd.cc [code]	Enter brief description of file here
trans4_mat_irrep_shift13.cc [code]	Enter brief description of file here
trans4_mat_irrep_shift31.cc [code]	Enter brief description of file here
trans4_mat_irrep_wrt.cc [code]	Enter brief description of file here
trans_mu.cc [code]	Enter brief description of file here
transdip.cc [code]	Enter brief description of file here
cints/Tools/transform.cc [code]
intder/transform.cc [code]	Enter brief description of file here
mvo/transform.cc [code]	Enter brief description of file here
psimrcc/transform.cc [code]
cints/Tools/transform.h [code]
intder/transform.h [code]	Enter brief description of file here
psimrcc/transform.h [code]
transform_block.cc [code]
transform_mrpt2.cc [code]
transform_one.cc [code]	Enter brief description of file here
transform_two.cc [code]	Enter brief description of file here
transform_two_backtr_uhf.cc [code]	Enter brief description of file here
transform_two_mp2.cc [code]	Enter brief description of file here
transform_two_mp2r12a_gr.cc [code]	Enter brief description of file here
transform_two_mp2r12a_t.cc [code]	Enter brief description of file here
transform_two_uhf.cc [code]	Enter brief description of file here
transL.cc [code]	Enter brief description of file here
transmat.cc [code]	Enter brief description of file here
transmat.h [code]
transone.cc [code]	Enter brief description of file here
transp.cc [code]	Enter brief description of file here
ccresponse/transpert.cc [code]	Enter brief description of file here
ccsort/transpert.cc [code]	Enter brief description of file here
transqt.cc [code]	The SO-to-MO integral transformation program
/transqt.cc [code]	Integral Transformation Program
transtwo_rhf.cc [code]	Enter brief description of file here
transtwo_uhf.cc [code]	Enter brief description of file here
tred2.cc [code]	Converts a symmetric matrix to tridiagonal form for use in tqli
tri_to_sq.cc [code]	Converts lower triangle to square matrix
triples.cc [code]	Enter brief description of file here
tsave.cc [code]	Enter brief description of file here
tstart.cc [code]	Controls starting and stopping of timers
ccdensity/twopdm.cc [code]	Enter brief description of file here
mp2/twopdm.cc [code]	Enter brief description of file here
U.cc [code]	Enter brief description of file here
ua2a.cc [code]
uhf.cc [code]	Enter brief description of file here
uhf_iter.cc [code]	Enter brief description of file here
ump2r12_energy_aa.cc [code]
ump2r12_energy_bb.cc [code]
ump2r12_energy_thread_aa.cc [code]
ump2r12_energy_thread_bb.cc [code]
ccenergy/update.cc [code]	Enter brief description of file here
cclambda/update.cc [code]	Enter brief description of file here
update_X.cc [code]	Enter brief description of file here
us2s.cc [code]
usotao.cc [code]
usotbf.cc [code]
utilities.cc [code]
utilities.h [code]
v.cc [code]	Enter brief description of file here
V.cc [code]	Enter brief description of file here
vector.cc [code]	Contains C code for vector operations
vibration.cc [code]	Enter brief description of file here
volseek.cc [code]
vrr_build.c [code]	Enter brief description of file here
WabefDD.cc [code]	Enter brief description of file here
Wabei.cc [code]	Enter brief description of file here
Wabei_AAAA_UHF.cc [code]	Enter brief description of file here
Wabei_ABAB_UHF.cc [code]	Enter brief description of file here
Wabei_BABA_UHF.cc [code]	Enter brief description of file here
Wabei_BBBB_UHF.cc [code]	Enter brief description of file here
Wabei_RHF.cc [code]	Enter brief description of file here
Wabei_RHF_FT2_a.cc [code]	Enter brief description of file here
Wabei_ROHF.cc [code]	Enter brief description of file here
WabeiL1.cc [code]	Enter brief description of file here
WabejDS.cc [code]	Enter brief description of file here
Wabij.cc [code]	Enter brief description of file here
Wamef.cc [code]	Enter brief description of file here
WamefSD.cc [code]	Enter brief description of file here
WbmfeDS.cc [code]	Enter brief description of file here
WefabL2.cc [code]	Enter brief description of file here
weighting.cc [code]
weighting.h [code]	Enter brief description of file here
WejabL2.cc [code]	Enter brief description of file here
WijmbL2.cc [code]	Enter brief description of file here
WijmnL2.cc [code]	Enter brief description of file here
WmaijDS.cc [code]	Enter brief description of file here
ccenergy/Wmbej.cc [code]	Enter brief description of file here
cchbar/Wmbej.cc [code]	Enter brief description of file here
WmbejDD.cc [code]	Enter brief description of file here
WmbejL2.cc [code]	Enter brief description of file here
WmbejT2.cc [code]	Enter brief description of file here
Wmbij.cc [code]	Enter brief description of file here
WmnefDD.cc [code]	Enter brief description of file here
Wmnie.cc [code]	Enter brief description of file here
WmnieSD.cc [code]	Enter brief description of file here
Wmnij.cc [code]	Enter brief description of file here
WmnijDD.cc [code]	Enter brief description of file here
WmnijT2.cc [code]	Enter brief description of file here
WnmjeDS.cc [code]	Enter brief description of file here
write.cc [code]
write_data.cc [code]	Enter brief description of file here
write_entry.cc [code]
write_Rs.cc [code]	Enter brief description of file here
write_scf_to_chkpt.cc [code]	Enter brief description of file here
write_to_chkpt.cc [code]	Enter brief description of file here
wrtone.cc [code]
wrttwo.cc [code]
X1.cc [code]	Enter brief description of file here
X2.cc [code]	Enter brief description of file here
x_Gabcd.cc [code]	Enter brief description of file here
x_Gciab.cc [code]	Enter brief description of file here
x_Gciab_uhf.cc [code]	Enter brief description of file here
x_Gibja.cc [code]	Enter brief description of file here
x_Gibja_uhf.cc [code]	Enter brief description of file here
x_Gijab.cc [code]	Enter brief description of file here
x_Gijab_ROHF.c [code]	Enter brief description of file here
x_Gijab_uhf.cc [code]	Enter brief description of file here
x_Gijka.cc [code]	Enter brief description of file here
x_Gijka_uhf.cc [code]	Enter brief description of file here
x_Gijkl.cc [code]	Enter brief description of file here
x_oe_intermediates.cc [code]	Enter brief description of file here
x_oe_intermediates_rhf.cc [code]	Enter brief description of file here
x_onepdm.cc [code]	Enter brief description of file here
x_onepdm_uhf.cc [code]	Enter brief description of file here
x_te_intermediates.cc [code]	Enter brief description of file here
x_te_intermediates_rhf.cc [code]	Enter brief description of file here
x_V.cc [code]	Enter brief description of file here
x_xi1.cc [code]	Enter brief description of file here
x_xi1_connected.cc [code]	Enter brief description of file here
x_xi1_rhf.cc [code]	Enter brief description of file here
x_xi1_uhf.cc [code]	Enter brief description of file here
x_xi2.cc [code]	Enter brief description of file here
x_xi2_rhf.cc [code]	Enter brief description of file here
x_xi2_uhf.cc [code]	Enter brief description of file here
x_xi_check.cc [code]	Enter brief description of file here
x_xi_intermediates.cc [code]	Enter brief description of file here
xc_fock.cc [code]	Enter brief description of file here
xc_fock.h [code]	Enter brief description of file here
xc_fock_u.cc [code]	Enter brief description of file here
xc_fock_u.h [code]	Enter brief description of file here
xc_grad_fock.cc [code]	Enter brief description of file here
xc_grad_fock.h [code]	Enter brief description of file here
yoshimine.cc [code]	Enter brief description of file here
yoshimine.h [code]	Enter brief description of file here
ccenergy/Z.cc [code]	Enter brief description of file here
cis/Z.cc [code]	Enter brief description of file here
zentry.cc [code]
zero.cc [code]	Zero arrays or matrices of doubles
zero_pdm.cc [code]	Enter brief description of file here
lib/libchkpt/zmat.cc [code]
bin/extrema/Zmat/zmat.cc [code]	Member functions for z-matrix derived class
zmat.h [code]	Header file for the zmat class
zmat_to_intco.cc [code]	ZMAT_TO_INTCO() determine simples from z-matrix coordinates may not work for dummy atoms
zmat_transform.cc [code]	Zmat transformation functions
ZT2.cc [code]	Enter brief description of file here
cphf/zval_to_symbol.cc [code]	Enter brief description of file here
optking/zval_to_symbol.cc [code]	ZVAL_TO_SYMBOL() return atom symbol
zvals.cc [code]
Zvector.cc [code]	Enter brief description of file here

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