File List

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

3d_array.cc	Routines for 3d arrays
3d_sort.cc	Enter brief description of file here
3dmatrix.cc	Enter brief description of file here
3dmatrix.h [code]	Enter brief description of file here
4mat_irrep_print.cc	Enter brief description of file here
abi_prefix.hpp [code]
abi_suffix.hpp [code]
add.hpp [code]
add_arr.cc	Add two arrays
add_core_ROHF.cc	Enter brief description of file here
add_core_UHF.cc	Enter brief description of file here
add_mat.cc	Add two matrices
add_ref.cc	Enter brief description of file here
add_ref_RHF.cc	Enter brief description of file here
add_ref_ROHF.cc	Enter brief description of file here
add_ref_UHF.cc	Enter brief description of file here
add_reference.hpp [code]
adl.hpp [code]
adl_barrier.hpp [code]
adt.hpp [code]
ael.cc	Enter brief description of file here
aix.hpp [code]
mcscf/algebra_interface.h [code]
psimrcc/algebra_interface.h [code]
alignment_of.hpp [code]
allocate_T.cc	Localized the SCF MO's
am2canon_shell_order.cc
amigaos.hpp [code]
ccenergy/amp_write.cc	Write the amplitudes from ccenergy
cceom/amp_write.cc	Print out converged right-hand eigenvectors amp_write_RHF() amp_write_UHF() amp_write_ROHF() int namps = number of amplitudes to be printed
ccresponse/amp_write.cc	Write the amplitudes from CCRESPONSE
cis/amp_write.cc	Enter brief description of file here
amplitudes.cc	Compute the mp2 amplitudes
amps.cc	Enter brief description of file here
ccenergy/analyze.cc	Enter brief description of file here
ccresponse/analyze.cc	Enter brief description of file here
and.hpp [code]
angmom_ints.cc	Enter brief description of file here
angmom_ints.h [code]
AO_contribute.cc	Enter brief description of file here
append.hpp [code]
aux_/arity.hpp [code]
limits/arity.hpp [code]
arrays.hpp [code]
assert.hpp [code]
atom.cc	Enter brief description of file here
atom.h [code]	Enter brief description of file here
atom_dummy.cc
atom_num.cc	Determine atomic number for atoms input by the user
/atom_num.cc	Determine atomic number for atoms input by the user
atom_pos.cc
atomic_count.hpp [code]
atomic_count_gcc.hpp [code]
atomic_count_gcc_x86.hpp [code]
atomic_count_pthreads.hpp [code]
atomic_count_sync.hpp [code]
atomic_count_win32.hpp [code]
attribute_noreturn.hpp [code]
auto_link.hpp [code]
auto_rec.hpp [code]
dmc/auto_rec.hpp [code]
b2brepl.cc	Contains code to do block-to-block single replacement lists
b_sort.cc	Enter brief description of file here
backsort.cc	Enter brief description of file here
backsort.h [code]	Enter brief description of file here
bad_weak_ptr.hpp [code]
bas_comp_functions.cc	Enter brief description of file here
bas_comp_functions.h [code]	Enter brief description of file here
lib/libbasis/basisset.cc	Enter brief description of file here
lib/libbasis/basisset.h [code]	Enter brief description of file here
lib/libmints/basisset.h [code]
bin/cints/Tools/basisset.h [code]
beos.hpp [code]
bitand.hpp [code]
BL2_AO.cc	Enter brief description of file here
blas.h [code]	A class to perform contractions
blas_intfc.cc	The PSI3 BLAS interface routines
lib/libciomr/block_matrix.cc	Allocate a blocked (memory-contiguous) 2D matrix of doubles
lib/libdpd/block_matrix.cc	Enter brief description of file here
block_matrix.h [code]
block_vector.h [code]
bmat.cc	Enter brief description of file here
bmat.h [code]	Enter brief description of file here
bondl.h [code]	Contains bond length array
mpl/bool.hpp [code]
preprocessor/logical/bool.hpp [code]
bool_fwd.hpp [code]
bool_trait_def.hpp [code]
bool_trait_undef.hpp [code]
borland.hpp [code]
borland_prefix.hpp [code]
borland_suffix.hpp [code]
bragg.h [code]	Enter brief description of file here
broken_compiler_spec.hpp [code]
bsd.hpp [code]
BT2.cc	Enter brief description of file here
BT2_AO.cc	Enter brief description of file here
buf4_axpbycz.cc	Enter brief description of file here
buf4_axpy.cc	Enter brief description of file here
buf4_close.cc	Enter brief description of file here
buf4_copy.cc	Enter brief description of file here
buf4_dirprd.cc	Enter brief description of file here
buf4_dot.cc	Enter brief description of file here
buf4_dot_self.cc	Enter brief description of file here
buf4_dump.cc	Enter brief description of file here
buf4_init.cc	Enter brief description of file here
buf4_mat_irrep_close.cc	Enter brief description of file here
buf4_mat_irrep_close_block.cc	Enter brief description of file here
buf4_mat_irrep_init.cc	Enter brief description of file here
buf4_mat_irrep_init_block.cc	Enter brief description of file here
buf4_mat_irrep_rd.cc	Enter brief description of file here
buf4_mat_irrep_rd_block.cc	Enter brief description of file here
buf4_mat_irrep_row_close.cc	Enter brief description of file here
buf4_mat_irrep_row_init.cc	Enter brief description of file here
buf4_mat_irrep_row_rd.cc	Enter brief description of file here
buf4_mat_irrep_row_wrt.cc	Enter brief description of file here
buf4_mat_irrep_row_zero.cc	Enter brief description of file here
buf4_mat_irrep_shift13.cc	Enter brief description of file here
buf4_mat_irrep_shift31.cc	Enter brief description of file here
buf4_mat_irrep_wrt.cc	Enter brief description of file here
buf4_mat_irrep_wrt_block.cc	Enter brief description of file here
buf4_print.cc	Enter brief description of file here
buf4_scm.cc	Enter brief description of file here
buf4_scmcopy.cc	Enter brief description of file here
buf4_sort.cc	Enter brief description of file here
buf4_sort_axpy.cc	Enter brief description of file here
buf4_sort_ooc.cc	Enter brief description of file here
buf4_symm.cc	Enter brief description of file here
buf4_symm2.cc	Enter brief description of file here
buf_close.cc
buf_fetch.cc
buf_flush.cc
buf_init.cc
buf_put.cc
buf_rd.cc
buf_rd_all.cc
buf_rd_all_act.cc
buf_rd_all_mp2r12a.cc
buf_rd_arr.cc
buf_rd_arr2.cc
buf_toend.cc
buf_wrt.cc
buf_wrt_all.cc
buf_wrt_arr.cc
buf_wrt_arr2.cc
buf_wrt_arr_SI.cc
buf_wrt_arr_SI_nocut.cc
buf_wrt_mat.cc
buf_wrt_mp2.cc
buf_wrt_mp2r12a.cc
buf_wrt_val.cc
buf_wrt_val_SI.cc
ccdensity/build_A.cc	Enter brief description of file here
cis/build_A.cc	Enter brief description of file here
mp2/build_A.cc	Enter brief description of file here
ccdensity/build_A_RHF.cc	Enter brief description of file here
response/build_A_RHF.cc	Enter brief description of file here
stable/build_A_RHF.cc	Enter brief description of file here
ccdensity/build_A_ROHF.cc	Enter brief description of file here
response/build_A_ROHF.cc	Enter brief description of file here
stable/build_A_ROHF.cc	Enter brief description of file here
ccdensity/build_A_UHF.cc	Enter brief description of file here
response/build_A_UHF.cc	Enter brief description of file here
stable/build_A_UHF.cc	Enter brief description of file here
build_abcd_packed.cc	Enter brief description of file here
ccsort/build_B_RHF.cc	Enter brief description of file here
response/build_B_RHF.cc	Enter brief description of file here
build_cart2pureang.cc	Enter brief description of file here
/build_cart2pureang.cc	Enter brief description of file here
build_cdsalc.cc	Enter brief description of file here
/build_cdsalc.cc	Enter brief description of file here
build_dipder.cc	Evaluate total dipole moment derivatives
build_F_RHF.cc	Enter brief description of file here
build_hessian.cc	Enter brief description of file here
build_libderiv.c	Enter brief description of file here
build_libderiv.h [code]	Enter brief description of file here
build_libint.c	Enter brief description of file here
build_libint.h [code]	Enter brief description of file here
build_libr12.c	Enter brief description of file here
build_libr12.h [code]	Enter brief description of file here
build_so_classes.cc	Enter brief description of file here
/build_so_classes.cc	Enter brief description of file here
build_transmat.cc	Enter brief description of file here
/build_transmat.cc	Enter brief description of file here
build_usotao.cc	Enter brief description of file here
/build_usotao.cc	Enter brief description of file here
ccdensity/build_X.cc	Enter brief description of file here
mp2/build_X.cc	Enter brief description of file here
build_Z.cc	Enter brief description of file here
build_Z_RHF.cc	Enter brief description of file here
build_Z_ROHF.cc	Enter brief description of file here
build_Z_UHF.cc	Enter brief description of file here
cceom/c_clean.cc	Enter brief description of file here
cclambda/c_clean.cc	Enter brief description of file here
c_sort.cc	Enter brief description of file here
ccdensity/cache.cc	Enter brief description of file here
ccenergy/cache.cc	Enter brief description of file here
cceom/cache.cc	Enter brief description of file here
cchbar/cache.cc	Enter brief description of file here
cclambda/cache.cc	Enter brief description of file here
ccresponse/cache.cc	Enter brief description of file here
ccsort/cache.cc	Enter brief description of file here
cctriples/cache.cc	Enter brief description of file here
cis/cache.cc	Enter brief description of file here
cusp/cache.cc	Enter brief description of file here
mp2/cache.cc	Enter brief description of file here
response/cache.cc	Enter brief description of file here
stable/cache.cc	Enter brief description of file here
transqt2/cache.cc	Enter brief description of file here
calc_close_basis.cc	Enter brief description of file here
calc_close_basis.h [code]	Enter brief description of file here
calc_close_basis_u.cc	Enter brief description of file here
calc_close_basis_u.h [code]	Enter brief description of file here
calc_d.cc	Enter brief description of file here
calc_den.cc	Enter brief description of file here
calc_den.h [code]	Enter brief description of file here
calc_den_fast.cc	Enter brief description of file here
calc_den_fast.h [code]	Enter brief description of file here
calc_den_new.cc
calc_den_new.h [code]	Enter brief description of file here
calc_den_u.cc
calc_den_u.h [code]	Enter brief description of file here
calc_grad_fast.cc
calc_grad_fast.h [code]	Enter brief description of file here
calc_hd_block.cc	Enter brief description of file here
calc_pt_block.cc	Enter brief description of file here
calcinfo.h [code]	Enter brief description of file here
cartesian.cc	Enter brief description of file here
cartesian.h [code]	Enter brief description of file here
cartrep.cc
cat.hpp [code]
cc.h [code]	Enter brief description of file here
cc2_faeL2.cc	Enter brief description of file here
cc2_faeT2.cc	Enter brief description of file here
cc2_fmiL2.cc	Enter brief description of file here
cc2_fmiT2.cc	Enter brief description of file here
cc2_Gai.cc	Enter brief description of file here
cceom/cc2_hbar_extra.cc	Enter brief description of file here
cclambda/cc2_hbar_extra.cc	Enter brief description of file here
ccresponse/cc2_hbar_extra.cc	Enter brief description of file here
cc2_L1.cc	Enter brief description of file here
cc2_L2.cc	Enter brief description of file here
cc2_LHX1Y1.cc	Enter brief description of file here
cc2_LHX1Y2.cc	Enter brief description of file here
cc2_sigma.cc	Enter brief description of file here
cc2_sort_X.cc	Enter brief description of file here
cc2_t2.cc	Enter brief description of file here
ccenergy/cc2_Wabei.cc	Enter brief description of file here
cchbar/cc2_Wabei.cc	Enter brief description of file here
cc2_WabeiT2.cc	Enter brief description of file here
cc2_WabijT2.cc	Enter brief description of file here
cc2_Wmbej.cc	Enter brief description of file here
ccenergy/cc2_Wmbij.cc	Enter brief description of file here
cchbar/cc2_Wmbij.cc	Enter brief description of file here
cc2_WmbijT2.cc	Enter brief description of file here
cc2_Wmnij.cc	Enter brief description of file here
cc2_X1.cc	Enter brief description of file here
cc2_X2.cc	Enter brief description of file here
cc2_Zmbej.cc	Enter brief description of file here
cc3.cc	Enter brief description of file here
cc3_HC1.cc	Enter brief description of file here
cc3_HC1ET1.cc	Enter brief description of file here
cc3_HET1.cc	Enter brief description of file here
cc3_l3l1.cc	Enter brief description of file here
cc3_l3l2.cc	Enter brief description of file here
cc3_RHF.cc	Enter brief description of file here
cc3_sigma_RHF.cc	Enter brief description of file here
cc3_sigma_RHF_ic.cc	Enter brief description of file here
cc3_sigma_UHF.cc	Enter brief description of file here
cc3_t3x.cc	Enter brief description of file here
cc3_t3z.cc	Enter brief description of file here
cc3_UHF.cc	Enter brief description of file here
cc3_Wabei.cc	Enter brief description of file here
cc3_Wamef.cc	Enter brief description of file here
cc3_Wmbij.cc	Enter brief description of file here
cc3_Wmnie.cc	Enter brief description of file here
cc3_Wmnij.cc	Enter brief description of file here
cc_bt2.cc	Enter brief description of file here
cc_bt2_thread.cc	Enter brief description of file here
cc_bt2_thread_symm.cc	Enter brief description of file here
cc_excited.cc	Determine if a wavefunction is a CC-excited wavefunction type
cc_memcheck.cc	Enter brief description of file here
cc_wfn.cc	Check if wavefunction is coupled-cluster type
ccdensity.cc	Enter brief description of file here
ccenergy.cc	Enter brief description of file here
cceom.cc	Enter brief description of file here
ccfiles.h [code]
cchbar.cc	Enter brief description of file here
ccinfo.cc	Enter brief description of file here
ccinfo.h [code]
cclambda.cc	Enter brief description of file here
ccresponse.cc	Enter brief description of file here
ccsort.cc	Enter brief description of file here
ccvecs.cc
cdsalc.cc	Enter brief description of file here
cdsalc.h [code]
cdsalc2cd.cc
cdsalcpi.cc
char_table.cc	Character table class
check.hpp [code]
check_conv.cc	Check the LMP2 convergence
detci/check_energy.cc	Check the SCF energy
mp2/check_energy.cc	Check the SCF energy (only RHF working for now)
check_max_am.cc	Enter brief description of file here
check_ortho.cc	Enter brief description of file here
check_rot.cc	Check MO rotation to make sure C cols haven't swapped
cceom/check_sum.cc	Enter brief description of file here
cclambda/check_sum.cc	Enter brief description of file here
checked_delete.hpp [code]
chkpt.h [code]
chkpt.hpp [code]
chkpt_params.h [code]
ci_energy.cc	Compute the CI Lagrangian
ci_overlap.cc	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	Check if wavefunction is CI-type
cis.cc	Enter brief description of file here
civect.cc	Code for the CI vector class
civect.h [code]	Enter brief description of file here
clag.cc	Main file for CI Lagrangian computation
clag.h [code]	Header file for CI Lagrangian program
class.cc	Enter brief description of file here
class.h [code]	Enter brief description of file here
class_macros.h [code]
ccdensity/classify.cc	Enter brief description of file here
ccsort/classify.cc	Enter brief description of file here
cscf/cleanup.cc	Enter brief description of file here
detcas/cleanup.cc	Enter brief description of file here
transqt/cleanup.cc	Enter brief description of file here
libchkpt/close.cc
libdpd/close.cc	Enter brief description of file here
libpsio/close.cc
clsdpi.cc
cmath.hpp [code]
cmatsplit.cc	Enter brief description of file here
codegear.hpp [code]
combinate.cc	Enter brief description of file here
combinate.h [code]	Enter brief description of file here
comeau.hpp [code]
comma.hpp [code]
comma_if.hpp [code]
punctuation/comma_if.hpp [code]
common.h [code]	Enter brief description of file here
common_edg.hpp [code]
compaq_cxx.hpp [code]
compl.hpp [code]
complex.hpp [code]
compute_cc.cc	Arbitrary-order coupled-cluster code
compute_density.cc	Compute the density for Hartree-Fock wavefunctions
compute_eri.cc	Enter brief description of file here
compute_eri.h [code]
compute_scf_opdm.cc	Enter brief description of file here
compute_scf_opdm.h [code]
compute_X.cc	Enter brief description of file here
libchkpt/config.h [code]
libiwl/config.h [code]
libpsio/config.h [code]
config.hpp [code]
preprocessor/config/config.hpp [code]
type_traits/config.hpp [code]
connectivity.cc	Enter brief description of file here
constants.h [code]	Enter brief description of file here
contr.cc
contr_full.cc
contract222.cc	Enter brief description of file here
contract244.cc	Enter brief description of file here
contract422.cc	Enter brief description of file here
contract424.cc	Enter brief description of file here
contract442.cc	Enter brief description of file here
contract444.cc	Enter brief description of file here
ccenergy/converged.cc	Enter brief description of file here
cclambda/converged.cc	Enter brief description of file here
ccresponse/converged.cc	Enter brief description of file here
coord_base.cc	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	Member function definitions
coord_base_io.cc	File read and write functions common to all coordinate types
correlate.cc	Enter brief description of file here
/correlate.cc	Enter brief description of file here
count_ijk.cc	Enter brief description of file here
count_uniques.cc	Enter brief description of file here
/count_uniques.cc	Enter brief description of file here
counter.hpp [code]
cov_radii.h [code]
cphf.cc	Enter brief description of file here
ccsort/cphf_B.cc	Enter brief description of file here
cphf/cphf_B.cc	Enter brief description of file here
ccsort/cphf_F.cc	Enter brief description of file here
cphf/cphf_F.cc	Enter brief description of file here
cphf_X.cc	Enter brief description of file here
cscf.cc	Enter brief description of file here
CT2.cc	Enter brief description of file here
ctps.hpp [code]
current_function.hpp [code]
cusp.cc	Enter brief description of file here
cv_traits_impl.hpp [code]
cygwin.hpp [code]
d1diag.cc	Enter brief description of file here
d_corr.cc	Enter brief description of file here
d_sort.cc	Enter brief description of file here
d_spinad.cc	Enter brief description of file here
data.hpp [code]
data_structs.h [code]	Enter brief description of file here
david.cc	In-core Davidson-Liu diagonalization of symm matrices
dboc.cc	Driver program for computing the Diagonal Born-Oppenheimer Correction
dcr.cc	Enter brief description of file here
dcr.h [code]
ccdensity/deanti.cc	Enter brief description of file here
mp2/deanti.cc	Enter brief description of file here
deanti_RHF.cc	Enter brief description of file here
deanti_ROHF.cc	Enter brief description of file here
deanti_UHF.cc	Enter brief description of file here
debugging.h [code]
dec.hpp [code]
def.hpp [code]
def_params_tail.hpp [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
input3/defines.h [code]	Enter brief description of file here
mp2r12/defines.h [code]	Enter brief description of file here
deloc.cc	Member functions for deloc (delocalized internals) derived class
deloc.h [code]	Header file for the deloc (delocalized internals) class
deloc_symm.cc	Symmetry related functions
cusp/delta.cc	Enter brief description of file here
mocube/delta.cc	Enter brief description of file here
ccenergy/denom.cc	Enter brief description of file here
cclambda/denom.cc	Enter brief description of file here
ccresponse/denom.cc	Enter brief description of file here
ccsort/denom.cc	Enter brief description of file here
cis/denom.cc	Enter brief description of file here
deriv1.cc	Driver for the computation of first derivatives
deriv1.h [code]	Deriv1 header
deriv1_quartet_data.cc	Enter brief description of file here
deriv1_quartet_data.h [code]	Enter brief description of file here
deriv2.cc	Driver for second derivative integrals
deriv2.h [code]
deriv_io.cc	Enter brief description of file here
detcas.cc	Orbital optimizer for detci
detcasman.cc	Determinant CASSCF/MCSCF manager
detci.cc	Determinant-based CI program
dets.h [code]	Enter brief description of file here
dft_init.cc	Enter brief description of file here
dft_init.h [code]	Enter brief description of file here
dft_inputs.cc	Enter brief description of file here
dgeev_eom.cc	Enter brief description of file here
cceom/diag.cc	Enter brief description of file here
cis/diag.cc	Enter brief description of file here
diag_A_RHF.cc	Enter brief description of file here
diag_A_ROHF.cc	Enter brief description of file here
diag_A_UHF.cc	Enter brief description of file here
diagnostic.cc	Enter brief description of file here
diagSS.cc	Enter brief description of file here
digitalmars.hpp [code]
ccenergy/diis.cc	Enter brief description of file here
cclambda/diis.cc	Enter brief description of file here
ccresponse/diis.cc	Enter brief description of file here
cscf/diis.cc	Enter brief description of file here
detcas/diis.cc	Enter brief description of file here
lmp2/diis.cc	Compute the lmp2 energy
diis2_uhf.cc	Enter brief description of file here
diis_RHF.cc	Enter brief description of file here
diis_ROHF.cc	Enter brief description of file here
diis_UHF.cc	Enter brief description of file here
dijabL2.cc	Enter brief description of file here
dijabT2.cc	Enter brief description of file here
dinkumware.hpp [code]
bin/ccdensity/dipole.cc	Enter brief description of file here
bin/mp2/dipole.cc	Enter brief description of file here
dipole.h [code]
dipquad.cc	Enter brief description of file here
direct_cc.cc	Enter brief description of file here
direct_transf.cc	Localized the SCF MO's
dirprd_block.cc	Take a direct product of two matrices
disp.cc
disp_irrep.cc
displacements.cc	Enter brief description of file here
displacements.h [code]	Enter brief description of file here
ccdensity/distribute.cc	Enter brief description of file here
ccsort/distribute.cc	Enter brief description of file here
DL2.cc	Enter brief description of file here
dmat.cc	Enter brief description of file here
dmat_2.cc	Enter brief description of file here
dmatuhf.cc	Enter brief description of file here
domain_print.cc	Enter brief description of file here
domains.cc	Localized the SCF MO's
domains_print.cc	Print the domains
done.cc
lib/libciomr/dot.cc	Take dot product between two matrices
bin/response/dot.cc	Enter brief description of file here
dot13.cc	Enter brief description of file here
dot14.cc	Enter brief description of file here
dot23.cc	Enter brief description of file here
dot24.cc	Enter brief description of file here
dot_block.cc	Take dot product of two block matrices
dpd.h [code]	Enter brief description of file here
DT2.cc	Enter brief description of file here
dtp.hpp [code]
dump_RHF.cc	Enter brief description of file here
dump_ROHF.cc	Enter brief description of file here
dump_UHF.cc	Enter brief description of file here
e_labeled.cc
e_sort.cc	Enter brief description of file here
e_spinad.cc	Enter brief description of file here
e_t.cc
eat.hpp [code]
ecalc.cc	Enter brief description of file here
eccsd.cc
ecorr.cc
efzc.cc
eigout.cc	Print eigenvectors and eigenvalues
eigsort.cc	Sort eigenvalues and eigenvectors in ascending or descending order
eivout.cc	Print eigenvectors and eigenvalues to output file
array/elem.hpp [code]
tuple/elem.hpp [code]
element_to_Z.h [code]	Convert element name or symbol to atomic number
emit_d1hrr_build.c	Enter brief description of file here
emit_d1hrr_build_macro.c	Enter brief description of file here
emit_deriv12_managers.c	Enter brief description of file here
emit_deriv1_managers.c	Enter brief description of file here
emit_deriv_build.c	Enter brief description of file here
emit_deriv_build_macro.c	Enter brief description of file here
emit_gr_order.c	Enter brief description of file here
emit_grt_order.c	Enter brief description of file here
emit_hrr_build.c	Enter brief description of file here
emit_hrr_build_macro.c	Enter brief description of file here
emit_hrr_t_build.c	Enter brief description of file here
emit_order.c	Enter brief description of file here
emit_vrr_build.c	Enter brief description of file here
emit_vrr_build_macro.c	Enter brief description of file here
emit_vrr_r_build.c	Enter brief description of file here
emit_vrr_t1_build.c	Enter brief description of file here
emit_vrr_t2_build.c	Enter brief description of file here
emp2.cc
empty.hpp [code]
facilities/empty.hpp [code]
ccdensity/energy.cc	Calculates the one- and two-electron CC energies using the coresponding one- and two-particle density matrices
ccenergy/energy.cc	Enter brief description of file here
lmp2/energy.cc	Compute the lmp2 energy
mp2/energy.cc	Enter brief description of file here
energy_RHF.cc	Calculates the one- and two-electron CC energies using the coresponding one- and two-particle density matrices
energy_ROHF.cc	Calculates the one- and two-electron CC energies using the coresponding one- and two-particle density matrices
energy_UHF.cc	Calculates the one- and two-electron CC energies using the coresponding one- and two-particle density matrices
enuc.cc
enuc_deriv1.cc	Compute the energy derivative of the nuclear repulsion
enuc_deriv1.h [code]
enuc_deriv2.cc	Second derivatives of the nuclear repulsion
enuc_deriv2.h [code]
enum.hpp [code]
enum_params.hpp [code]
repetition/enum_params.hpp [code]
eref.cc
libqt/eri.cc	Inefficient electron repulsion integral evaluation By Edward Valeev
eri.h [code]
errchk.cc	Enter brief description of file here
libdpd/error.cc	Enter brief description of file here
libpsio/error.cc
error.hpp [code]
escf.cc
ET2.cc	Enter brief description of file here
ET_AAA.cc	Enter brief description of file here
ET_AAB.cc	Enter brief description of file here
ET_ABB.cc	Enter brief description of file here
ET_BBB.cc	Enter brief description of file here
ET_UHF_AAA.cc	Enter brief description of file here
ET_UHF_AAB.cc	Enter brief description of file here
ET_UHF_ABB.cc	Enter brief description of file here
ET_UHF_BBB.cc	Enter brief description of file here
eti.hpp [code]
etot.cc
evals.cc
exception.h [code]
exception.hpp [code]
exist.cc
exist_add_prefix.cc
expr_iif.hpp [code]
exps.cc
extrema.cc	Main function and related small functions for extrema
extrema.h [code]	Included header files, function declarations, and variables
F.cc	Enter brief description of file here
f_act.cc	Enter brief description of file here
f_sort.cc	Enter brief description of file here
f_spinad.cc	Enter brief description of file here
Fab.cc	Compute CI singles for excited states
factory.h [code]
Fae.cc	Enter brief description of file here
FaeL2.cc	Enter brief description of file here
FaetT2.cc	Enter brief description of file here
Fai.cc	Enter brief description of file here
false_result.hpp [code]
FDD.cc	Enter brief description of file here
felement.cc
ffile.cc	Open PSI ASCII or small local binary (non-libpsio) files for reading/writing
fgeom.cc
Fij.cc	Enter brief description of file here
file11.cc	Enter brief description of file here
file11.h [code]
file2_axpbycz.cc	Enter brief description of file here
file2_axpy.cc	Enter brief description of file here
file2_cache.cc	Enter brief description of file here
file2_close.cc	Enter brief description of file here
file2_copy.cc	Enter brief description of file here
file2_dirprd.cc	Enter brief description of file here
file2_dot.cc	Enter brief description of file here
file2_dot_self.cc	Enter brief description of file here
file2_init.cc	Enter brief description of file here
file2_mat_close.cc	Enter brief description of file here
file2_mat_init.cc	Enter brief description of file here
file2_mat_print.cc	Enter brief description of file here
file2_mat_rd.cc	Enter brief description of file here
file2_mat_wrt.cc	Enter brief description of file here
file2_print.cc	Enter brief description of file here
file2_scm.cc	Enter brief description of file here
file2_trace.cc	Enter brief description of file here
file4_cache.cc	Enter brief description of file here
file4_close.cc	Enter brief description of file here
file4_init.cc	Enter brief description of file here
file4_init_nocache.cc	Enter brief description of file here
file4_mat_irrep_close.cc	Enter brief description of file here
file4_mat_irrep_init.cc	Enter brief description of file here
file4_mat_irrep_rd.cc	Enter brief description of file here
file4_mat_irrep_rd_block.cc	Enter brief description of file here
file4_mat_irrep_row_close.cc	Enter brief description of file here
file4_mat_irrep_row_init.cc	Enter brief description of file here
file4_mat_irrep_row_rd.cc	Enter brief description of file here
file4_mat_irrep_row_wrt.cc	Enter brief description of file here
file4_mat_irrep_row_zero.cc	Enter brief description of file here
file4_mat_irrep_wrt.cc	Enter brief description of file here
file4_mat_irrep_wrt_block.cc	Enter brief description of file here
file4_print.cc	Enter brief description of file here
ccdensity/file_build.cc	Enter brief description of file here
ccsort/file_build.cc	Enter brief description of file here
file_build_multipass.cc	Enter brief description of file here
ccsort/file_build_presort.cc	Enter brief description of file here
transqt2/file_build_presort.cc	Enter brief description of file here
fill_sym_matrix.cc	Fill a symmetric matrix from a lower triangle
filter.cc	Filter out unneeded frozen core/virt integrals
filter_params.hpp [code]
find_symmetry.cc	Enter brief description of file here
/find_symmetry.cc	Enter brief description of file here
findit.cc	Enter brief description of file here
findit_uhf.cc	Enter brief description of file here
finish.hpp [code]
fjt.cc	Enter brief description of file here
fjt.h [code]
Fkc.cc	Enter brief description of file here
flin.cc	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
input3/float.h [code]	Enter brief description of file here
Fme.cc	Enter brief description of file here
Fmi.cc	Enter brief description of file here
FmiL2.cc	Enter brief description of file here
FmitT2.cc	Enter brief description of file here
fndcor.cc	Get the amount of core memory available from input
lib/libchkpt/fock.cc
bin/ccsort/fock.cc	Enter brief description of file here
bin/cints/Fock/fock.cc	Enter brief description of file here
fock.h [code]
fock_build.cc	Enter brief description of file here
ccdensity/fold.cc	Enter brief description of file here
mp2/fold.cc	Enter brief description of file here
detail/dmc/fold_left.hpp [code]
detail/edg/fold_left.hpp [code]
detail/fold_left.hpp [code]
fold_left.hpp [code]
fold_RHF.cc	Enter brief description of file here
detail/edg/fold_right.hpp [code]
detail/fold_right.hpp [code]
fold_right.hpp [code]
fold_ROHF.cc	Enter brief description of file here
fold_UHF.cc	Enter brief description of file here
follow_evec_UHF.cc	Enter brief description of file here
follow_root.cc	Enter brief description of file here
detail/dmc/for.hpp [code]
detail/edg/for.hpp [code]
detail/for.hpp [code]
detail/msvc/for.hpp [code]
for.hpp [code]
for_each_i.hpp [code]
form_diagonal.cc	Enter brief description of file here
form_fock_full.cc	Enter brief description of file here
form_ov.cc	Form OV arrays of Bendazzoli and Evangelisti, JCP 98, 3141 (1993)
form_vec.cc	Enter brief description of file here
formg2.cc	Enter brief description of file here
formg_direct.cc	Enter brief description of file here
formgc.cc	Enter brief description of file here
formgo.cc	Enter brief description of file here
forward1.hpp [code]
forward2.hpp [code]
forward3.hpp [code]
forward4.hpp [code]
forward5.hpp [code]
fragment.h [code]
fragment_coeff.cc
free_grid_structs.cc	Enter brief description of file here
free_grid_structs.h [code]	Enter brief description of file here
freeze_orbs.cc	Enter brief description of file here
/freeze_orbs.cc	Enter brief description of file here
Frozen.h [code]	Enter brief description of file here
frozen_core.cc	Enter brief description of file here
frzcpi.cc
frzvpi.cc
FSD.cc	Enter brief description of file here
FT2.cc	Enter brief description of file here
FT2_cc2.cc	Enter brief description of file here
functional.cc
functional.h [code]	Enter brief description of file here
functional.hpp [code]
functional_u.cc
functional_u.h [code]	Enter brief description of file here
functions.cc	Enter brief description of file here
/functions.cc	Enter brief description of file here
fza.cc	Fza returns extraplated values of QED function F(Z*alpha), tables for which have been tabulated by Mohr and co-workers. These are the n=1 values (there is a small n dependence). See Pyykko et al Phys. Rev. A 63, 024502
ccdensity/G.cc	Enter brief description of file here
cclambda/G.cc	Enter brief description of file here
G_norm.cc	Enter brief description of file here
Gabcd.cc	Enter brief description of file here
config/compiler/gcc.hpp [code]
mpl/aux_/config/gcc.hpp [code]
gcc_xml.hpp [code]
Gciab.cc	Enter brief description of file here
genci.h [code]
lib/libchkpt/geom.cc
bin/dboc/geom.cc	Enter brief description of file here
bin/geom/geom.cc	Compute geometrical parameters Program calculate geometrical parameters from data provided in format of PSI's FILE11.DAT or GEOM.DAT
get_address.cc
get_canonical.cc	Enter brief description of file here
get_diis_params.cc	Enter brief description of file here
get_eom_params.cc	Enter brief description of file here
get_filename.cc
get_frozen.cc	Enter brief description of file here
get_frzpi.cc	Get frozen core/virtuals per irrep
get_global_address.cc
get_length.cc
detcas/get_mo_info.cc	Enter brief description of file here
detci/get_mo_info.cc	Enter brief description of file here
ccdensity/get_moinfo.cc	Enter brief description of file here
ccenergy/get_moinfo.cc	Enter brief description of file here
cceom/get_moinfo.cc	Enter brief description of file here
cchbar/get_moinfo.cc	Enter brief description of file here
cclambda/get_moinfo.cc	Enter brief description of file here
ccresponse/get_moinfo.cc	Enter brief description of file here
ccsort/get_moinfo.cc	Enter brief description of file here
cctriples/get_moinfo.cc	Enter brief description of file here
cis/get_moinfo.cc	Enter brief description of file here
lmp2/get_moinfo.cc	Enter brief description of file here
mp2/get_moinfo.cc	Enter brief description of file here
response/get_moinfo.cc	Enter brief description of file here
stable/get_moinfo.cc	Enter brief description of file here
transqt2/get_moinfo.cc	Enter brief description of file here
get_mp2nos.cc	Enter brief description of file here
get_nmo.cc	Enter brief description of file here
get_numvols.cc
get_opdm_lbl.cc	Enter brief description of file here
ccdensity/get_params.cc	Enter brief description of file here
ccenergy/get_params.cc	Enter brief description of file here
cceom/get_params.cc	Enter brief description of file here
cchbar/get_params.cc	Enter brief description of file here
cclambda/get_params.cc	Enter brief description of file here
ccresponse/get_params.cc	Enter brief description of file here
ccsort/get_params.cc	Enter brief description of file here
cis/get_params.cc	Enter brief description of file here
lmp2/get_params.cc	Enter brief description of file here
mp2/get_params.cc	Enter brief description of file here
response/get_params.cc	Enter brief description of file here
stable/get_params.cc	Enter brief description of file here
transqt2/get_params.cc	Enter brief description of file here
get_rho_params.cc	Enter brief description of file here
get_td_params.cc	Enter brief description of file here
get_volpath.cc
giao.cc	Gauge-Including Atomic Orbitals
giao_deriv.cc	Enter brief description of file here
giao_deriv.h [code]
giao_oe_deriv.cc	Enter brief description of file here
giao_oe_deriv.h [code]
giao_te_deriv.cc	Enter brief description of file here
giao_te_deriv.h [code]
Gibja.cc	Enter brief description of file here
Gijab.cc	Enter brief description of file here
Gijab_RHF.cc	Enter brief description of file here
Gijab_ROHF.cc	Enter brief description of file here
Gijab_UHF.cc	Enter brief description of file here
Gijka.cc	Enter brief description of file here
Gijkl.cc	Enter brief description of file here
mcscf/git.h [code]
psimrcc/git.h [code]
GL2.cc	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
input3/global.h [code]	Enter brief description of file here
globaldefs.h [code]	Enter brief description of file here
globals.cc	Enter brief description of file here
/globals.cc	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
lmp2/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	Enter brief description of file here
gnorm.h [code]	Enter brief description of file here
cscf/gprgid.cc	Enter brief description of file here
geom/gprgid.cc	Enter brief description of file here
mp2r12/gprgid.cc	Enter brief description of file here
grad.cc
gradient.cc	Enter brief description of file here
graphset.cc	Routines needed to maintain the GraphSet Object
greenhills.hpp [code]
grid.cc	Enter brief description of file here
grid_dens_2d.cc	Enter brief description of file here
grid_dens_3d.cc	Enter brief description of file here
grid_init.cc	Enter brief description of file here
grid_init.h [code]	Enter brief description of file here
grid_mo.cc	Enter brief description of file here
grid_oeprop.cc	Enter brief description of file here
grid_unitvec.cc	Enter brief description of file here
gshell.h [code]
input/gto.cc	Enter brief description of file here
input3/gto.cc	Enter brief description of file here
gto.h [code]
guess.cc	Enter brief description of file here
h0block.cc	Some code associated with the H0block structure, which does the preconditioning for the Olsen/Davidson procedure
h_compute.cc	Enter brief description of file here
ccenergy/halftrans.cc	Enter brief description of file here
cclambda/halftrans.cc	Enter brief description of file here
hash.cc	Enter brief description of file here
hash.h [code]
cceom/hbar_extra.cc	Enter brief description of file here
cclambda/hbar_extra.cc	Enter brief description of file here
ccresponse/hbar_extra.cc	Enter brief description of file here
hbar_norms.cc	Enter brief description of file here
heff.h [code]
hessian.cc	Enter brief description of file here
HET1_Wabef.cc	Enter brief description of file here
hf.h [code]
hf_fock.cc	Enter brief description of file here
hf_fock.h [code]
hf_fock_thread.cc	Enter brief description of file here
hfenergy.h [code]
hfwfn.cc	Enter brief description of file here
hfwfn.h [code]	Enter brief description of file here
hp_acc.hpp [code]
hpux.hpp [code]
HXY.cc	Enter brief description of file here
ccdensity/Iab.cc	Enter brief description of file here
mp2/Iab.cc	Enter brief description of file here
ccdensity/Iai.cc	Enter brief description of file here
mp2/Iai.cc	Enter brief description of file here
ice.hpp [code]
ice_and.hpp [code]
ice_eq.hpp [code]
ice_not.hpp [code]
ice_or.hpp [code]
ict.cc
facilities/identity.hpp [code]
identity.hpp [code]
idmrpt2.h [code]
ccdensity/idx_error.cc	Enter brief description of file here
ccsort/idx_error.cc	Enter brief description of file here
transqt2/idx_error.cc	Enter brief description of file here
ccdensity/idx_permute.cc	Enter brief description of file here
ccsort/idx_permute.cc	Enter brief description of file here
idx_permute_multipass.cc	Enter brief description of file here
ccsort/idx_permute_presort.cc	Enter brief description of file here
transqt2/idx_permute_presort.cc	Enter brief description of file here
mpl/if.hpp [code]
preprocessor/control/if.hpp [code]
ccdensity/Iia.cc	Enter brief description of file here
mp2/Iia.cc	Enter brief description of file here
iif.hpp [code]
ccdensity/Iij.cc	Enter brief description of file here
mp2/Iij.cc	Enter brief description of file here
import_vector.cc	Enter brief description of file here
arithmetic/inc.hpp [code]
inc.hpp [code]
cscf/includes.h [code]	Enter brief description of file here
oeprop/includes.h [code]	Enter brief description of file here
index.h [code]	This class is used to store n-tuples of MOs indices (p,q,r,..)
index_iterator.h [code]	This class is used to iterate over n-tuples of MOs indices (p,q,r,..)
index_types.h [code]
detcas/indpairs.cc	Enter brief description of file here
clag/indpairs.h [code]
detcas/indpairs.h [code]	Enter brief description of file here
libchkpt/init.cc
libdpd/init.cc	Enter brief description of file here
libpsio/init.cc
ccenergy/init_amps.cc	Enter brief description of file here
cclambda/init_amps.cc	Enter brief description of file here
init_close_shell_info.cc	Enter brief description of file here
init_close_shell_info.h [code]	Enter brief description of file here
init_elem_names.cc	Enter brief description of file here
init_globals.cc	Initialise global variables
init_matrix.cc	Initialize a matrix of doubles
init_prun_conc_grid.cc	Enter brief description of file here
init_prun_conc_grid.h [code]	Enter brief description of file here
init_prun_prim_atomic_grid.cc	Enter brief description of file here
init_prun_prim_atomic_grid.h [code]	Enter brief description of file here
init_scf.cc	Enter brief description of file here
init_uhf.cc	Enter brief description of file here
init_unf_conc_grid.cc	Enter brief description of file here
init_unf_conc_grid.h [code]	Enter brief description of file here
init_unf_prim_atomic_grid.cc	Enter brief description of file here
init_unf_prim_atomic_grid.h [code]	Enter brief description of file here
init_X.cc	Enter brief description of file here
initialize.cc	Enter brief description of file here
inline.h [code]	Inline functions, used to compute simple internal values
input.cc	Set up a PSI computation based on user input
/input.cc	Set up a PSI computation based on user input
input.h [code]	Enter brief description of file here
/input.h [code]	Enter brief description of file here
int.hpp [code]
int_array.cc	This file includes the integer versions of several psi routines for handling arrays and matrices of doubles
int_fjt.cc
int_fjt.h [code]
int_fwd.hpp [code]
intco.cc	Enter brief description of file here
intco.h [code]	Enter brief description of file here
intder.cc	Transform Internal Coordinates and their Derivatives
integral.h [code]
integral.hpp [code]
integral_c.hpp [code]
integral_c_fwd.hpp [code]
integral_c_tag.hpp [code]
integral_class.h [code]	This class is used to specify a class of integrals
integral_constant.hpp [code]
integral_wrapper.hpp [code]
integraltransform.h [code]
config/compiler/intel.hpp [code]
mpl/aux_/config/intel.hpp [code]
interlocked.hpp [code]
internals.cc	Member functions for internals derived base class
internals.h [code]	Derived class internals declaration
internals_B.cc	Member functions of internals derived class associated with the B matrix
intrinsics.hpp [code]
detcas/ints.cc	Enter brief description of file here
detci/ints.cc	Enter brief description of file here
invert.cc	Invert a small matrix
invert_RPA_RHF.cc	Enter brief description of file here
io.cc	Enter brief description of file here
/io.cc	Enter brief description of file here
iopen.cc
ip_alloc.cc	Enter brief description of file here
ip_cwk.cc	Enter brief description of file here
ip_data.cc	Rudimentary data retrieval routines from the input file
ip_error.cc	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	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	Enter brief description of file here
ip_read.cc	Enter brief description of file here
ip_types.h [code]	Enter brief description of file here
irix.hpp [code]
irr_labs.cc
is_abstract.hpp [code]
is_arithmetic.hpp [code]
is_array.hpp [code]
is_binary.hpp [code]
is_class.hpp [code]
is_const.hpp [code]
is_convertible.hpp [code]
is_enum.hpp [code]
is_float.hpp [code]
is_function.hpp [code]
is_function_ptr_helper.hpp [code]
is_function_ptr_tester.hpp [code]
is_integral.hpp [code]
is_mem_fun_pointer_impl.hpp [code]
is_mem_fun_pointer_tester.hpp [code]
is_member_function_pointer.hpp [code]
is_member_pointer.hpp [code]
is_pod.hpp [code]
is_pointer.hpp [code]
is_polymorphic.hpp [code]
is_reference.hpp [code]
is_same.hpp [code]
is_scalar.hpp [code]
is_union.hpp [code]
is_void.hpp [code]
is_volatile.hpp [code]
iterate.cc	Localized the SCF MO's
iterate.hpp [code]
iteration/iterate.hpp [code]
iwl.h [code]
iwl.hpp [code]
iwl_tebuf.cc	Enter brief description of file here
iwl_tebuf.h [code]
kai.hpp [code]
keyword.cc
bin/ccdensity/kinetic.cc	Computes the kinetic energy and the virial ratio for CC wave functions
kinetic.h [code]
L1.cc	Enter brief description of file here
L1FL2.cc	Enter brief description of file here
L2.cc	Enter brief description of file here
L3_AAA.cc	Enter brief description of file here
L3_AAB.cc	Enter brief description of file here
label.cc
ccdensity/lag.cc	Enter brief description of file here
mp2/lag.cc	Enter brief description of file here
lagcalc.cc	Routine that does the work for the CI Lagrangian computation
lagr.cc
lambda.hpp [code]
lambda_arity_param.hpp [code]
lambda_fwd.hpp [code]
lambda_residuals.cc	Enter brief description of file here
lambda_support.hpp [code]
Lamp_write.cc	Enter brief description of file here
lapack_intfc.cc	Interface to LAPACK routines Rollin A. King and T. Daniel Crawford August 2001 - January 2002
LCX.cc	Enter brief description of file here
lebedev_init.cc	Enter brief description of file here
lebedev_init.h [code]	Enter brief description of file here
LHX1Y1.cc	Enter brief description of file here
LHX1Y2.cc	Enter brief description of file here
LHX2Y2.cc	Enter brief description of file here
libciomr.h [code]
libcomo.hpp [code]
libmoinfo.h [code]
liboptions.h [code]
libstdcpp3.hpp [code]
libutil.h [code]
lightweight_mutex.hpp [code]
dboc/linalg.cc	Enter brief description of file here
input/linalg.cc	Enter brief description of file here
input3/linalg.cc	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
input3/linalg.h [code]	Enter brief description of file here
linresp.cc	Enter brief description of file here
linux.hpp [code]
Lmag.cc	Enter brief description of file here
ccenergy/lmp2.cc	Enter brief description of file here
lmp2/lmp2.cc
Lnorm.cc	Enter brief description of file here
ccenergy/local.cc	Enter brief description of file here
cceom/local.cc	Enter brief description of file here
cclambda/local.cc	Enter brief description of file here
ccresponse/local.cc	Enter brief description of file here
ccsort/local.cc	Enter brief description of file here
cis/local.cc	Enter brief description of file here
cusp/local.cc	Enter brief description of file here
localize/local.cc	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
detail/local.hpp [code]
local.hpp [code]
local_guess.cc	Enter brief description of file here
local_magnetic.cc	Enter brief description of file here
local_polar.cc	Enter brief description of file here
localize.cc	Localized the SCF MO's
lower1.hpp [code]
lower2.hpp [code]
lower3.hpp [code]
lower4.hpp [code]
lower5.hpp [code]
Lsave.cc	Enter brief description of file here
ltdensity.cc	Enter brief description of file here
ltdensity_intermediates.cc	Enter brief description of file here
lwm_nop.hpp [code]
lwm_pthreads.hpp [code]
lwm_win32_cs.hpp [code]
macos.hpp [code]
cints/main.cc	Integral Computation Module
df-mp2/main.cc	Density-fitted MP2
oeprop/main.cc	Enter brief description of file here
main.h [code]
main.mpi.cc	Density-fitted MP2
main.omp.cc	Density-fitted MP2
manybody.cc	The base class for all the many-body methods
manybody.h [code]
manybody_denominators.cc	The base class for all the many-body methods
masses.cc
masses.h [code]
mat_in.cc	Read in a matrix from an input stream (deprecated)
mat_print.cc	Print a matrix to a file in a formatted style
math_tools.cc	Member functions for math tools concrete class
math_tools.h [code]	Math tools concrete class header file
lib/libmints/matrix.h [code]
bin/psimrcc/matrix.h [code]
matrix_base.h [code]
matrix_iterator.h [code]
matrix_types.h [code]
matrixtmp.h [code]
max_am.cc
mcscf.h [code]
libderiv/mem_man.c	Enter brief description of file here
libint/mem_man.c	Enter brief description of file here
libr12/mem_man.c	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	Enter brief description of file here
memory.hpp [code]
memory_manager.h [code]
memory_order.hpp [code]
metrowerks.hpp [code]
mints.h [code]
detci/misc.cc	Enter brief description of file here
intder/misc.cc	Enter brief description of file here
oeprop/misc.cc	Enter brief description of file here
mitrush_iter.cc	Mitrushenkov iterative scheme for RAS CI's
mkpt2.cc	Enter brief description of file here
mkpt2.h [code]
mkpt2_ints.cc	Enter brief description of file here
mkpt2_ints.h [code]	Enter brief description of file here
mkpt2_ints_thread.cc	Enter brief description of file here
mmult.cc	Multiply two matrices (superceded by C_DGEMM)
mo_overlap.cc	Enter brief description of file here
mo_overlap.h [code]	Enter brief description of file here
mocube.cc	Make Gaussian-compatible cube file
mocube.h [code]	Enter brief description of file here
model_space.h [code]	This class stores all the basic info regarding the model space
modena.hpp [code]
mohess.cc	Enter brief description of file here
bin/dboc/moinfo.cc	Enter brief description of file here
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
lib/libmoinfo/moinfo.h [code]
bin/cints/Tools/moinfo.h [code]
bin/dboc/moinfo.h [code]	Enter brief description of file here
bin/mp2/moinfo.h [code]	Enter brief description of file here
moinfo_base.h [code]	This class stores all the basic info regarding MOs
moinfo_corr.cc	Enter brief description of file here
moinfo_corr.h [code]
moinfo_scf.h [code]	This class stores all the basic info regarding MOs
molecular_system.h [code]
bin/intder/molecule.cc	Enter brief description of file here
lib/libmints/molecule.h [code]
bin/cints/Tools/molecule.h [code]
bin/dboc/molecule.h [code]	Enter brief description of file here
bin/intder/molecule.h [code]	Enter brief description of file here
moment_deriv1.cc	Enter brief description of file here
moment_deriv1.h [code]
moment_ints.cc	Enter brief description of file here
moment_ints.h [code]
mospace.h [code]
cints/MP2/mp2.cc	Enter brief description of file here
cis/mp2.cc	Enter brief description of file here
mp2/mp2.cc	Canonical evaluation of MP2 energy and gradients
mp2.h [code]
mp2_ccsd.h [code]
mp2_energy.cc	Enter brief description of file here
cints/MP2R12/mp2r12.cc	Enter brief description of file here
mp2r12/mp2r12.cc	MP2-R12 energy evaluation
mp2r12.h [code]
mp2r12_energy.cc	Enter brief description of file here
mpn.cc	Enter brief description of file here
mprefxyz.cc	Enter brief description of file here
mpw.hpp [code]
mrcc.h [code]
mrccsd_t.h [code]
msl.hpp [code]
msvc.hpp [code]
msvc_prefix.hpp [code]
msvc_suffix.hpp [code]
mvo.cc	Compute modified virtual orbitals, etc
mxmb.cc	Wrapper for the mmult function
na.hpp [code]
na_fwd.hpp [code]
na_spec.hpp [code]
nallatom.cc
nallatom_per_fragment.cc
nao.cc
natom.cc
natom_per_fragment.cc
ncalcs.cc
new_d1diag.cc	Enter brief description of file here
newmm_rking.cc	Matrix multiplication routine (deprecated)
nfragment.cc
nfzc.cc
nfzv.cc
nirreps.cc
nmo.cc
non_type.hpp [code]
nonbonded.cc	Evaluate empirical non-bonded interactions
nonbonded.h [code]
ccdensity/norm.cc	Enter brief description of file here
cceom/norm.cc	Enter brief description of file here
norm_HC1.cc	Enter brief description of file here
norm_HET1.cc	Enter brief description of file here
norm_quartet.cc	Enter brief description of file here
norm_quartet.h [code]
normalize.cc	Normalize a set of vectors
nprim.cc
nref_per_fragment.cc
nshell.cc
nso.cc
nsymhf.cc
nttp.hpp [code]
nttp_decl.hpp [code]
num_unique_atom.cc
num_unique_shell.cc
occ_fun.cc	Enter brief description of file here
odometer.cc	Enter brief description of file here
odometer.h [code]	Enter brief description of file here
oe_deriv1.cc	Computation of the one-electron integral derivatives
oe_deriv1.h [code]
oe_deriv1_darwin1.cc	Compute the derivative of the one-electron Darwin relativistic correction
oe_deriv1_darwin1_test.cc
oe_deriv1_ints.cc	Enter brief description of file here
oe_deriv1_ints.h [code]	Enter brief description of file here
oe_deriv1_mvc.cc
oe_deriv1_mvc_test.cc
oe_deriv1_osrr.cc	Enter brief description of file here
oe_deriv1_osrr.h [code]
oe_deriv2.cc	One-electron integral second derivatives
oe_deriv2.h [code]
oe_deriv2_osrr.cc	Enter brief description of file here
oe_deriv2_osrr.h [code]
oe_ints.cc	One-electron integrals
oe_ints.h [code]
cints/Default_Ints/oe_osrr.cc	Enter brief description of file here
input/oe_osrr.cc	Enter brief description of file here
input3/oe_osrr.cc	Enter brief description of file here
oe_osrr.h [code]	Enter brief description of file here
oe_osrr_float.cc	Enter brief description of file here
/oe_osrr_float.cc	Enter brief description of file here
oeprop.cc	Compute One-Electron Properties
oeprop_ints.cc	Enter brief description of file here
oeprop_ints.h [code]
og_addr.cc	Enter brief description of file here
oldcalc.cc	Enter brief description of file here
/oldcalc.cc	Enter brief description of file here
olsengraph.cc	Enter brief description of file here
olsenupdt.cc	Enter brief description of file here
onebody.h [code]
onepdm.cc	Enter brief description of file here
detci/opdm.cc	Enter brief description of file here
mp2/opdm.cc	Enter brief description of file here
open.cc
open_check.cc
openpi.cc
operation.h [code]
operator_bool.hpp [code]
ccresponse/optrot.cc	Compute optical rotations using the CC linear response formalism
response/optrot.cc	Enter brief description of file here
orb_mix.cc	Enter brief description of file here
orbital_space.h [code]	This class is used to specify a set of orbitals
orbspi.cc
orient_fragment.cc	Function which places one fragment into the coordinate system of another
orient_fragments.cc	Arrange multiple fragments based on interfragment coordinates
/orient_fragments.cc	Arrange multiple fragments based on interfragment coordinates
ortho_Rs.cc	Enter brief description of file here
oscillator_strength.cc	Enter brief description of file here
libbasis/osrecur.cc	Enter brief description of file here
libbasis/osrecur.h [code]	Enter brief description of file here
libmints/osrecur.h [code]
out_of_core.cc	Enter brief description of file here
lib/libbasis/overlap.cc	Enter brief description of file here
bin/cclambda/overlap.cc	Enter brief description of file here
bin/dboc/overlap.cc	Enter brief description of file here
bin/input/overlap.cc	Enter brief description of file here
bin/input3/overlap.cc	Enter brief description of file here
bin/oeprop/overlap.cc	Enter brief description of file here
libbasis/overlap.h [code]	Enter brief description of file here
libmints/overlap.h [code]
overlap_float.cc	Enter brief description of file here
/overlap_float.cc	Enter brief description of file here
overlap_LAMPS.cc	Enter brief description of file here
overload_resolution.hpp [code]
override_occ.cc
packit_c.cc	Enter brief description of file here
packit_o.cc	Enter brief description of file here
pade.cc	Enter brief description of file here
pade.h [code]	Enter brief description of file here
pair_energies.cc	Enter brief description of file here
parallel.h [code]
detcas/params.cc	Enter brief description of file here
detci/params.cc	Enter brief description of file here
intder/params.cc	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
params.hpp [code]
cints/parsing.cc	Parse the input file and command line for CINTS specific options
input/parsing.cc	Enter brief description of file here
input3/parsing.cc	Enter brief description of file here
oeprop/parsing.cc	Enter brief description of file here
parsing.h [code]	Parsing header file
pertbar.cc	Enter brief description of file here
pgi.hpp [code]
phase_check.cc
phases.cc	Enter brief description of file here
cusp/phi.cc	Enter brief description of file here
mocube/phi.cc	Enter brief description of file here
physconst.h [code]
ccresponse/polar.cc	Enter brief description of file here
response/polar.cc	Enter brief description of file here
polarize.cc	Enter brief description of file here
pople.cc	Pople's method for solving linear equations
populate.cc	Enter brief description of file here
posix_features.hpp [code]
potential.h [code]
precondition.cc	Enter brief description of file here
prefix.cc
preprocessor.hpp [code]
dboc/print.cc	Enter brief description of file here
oeprop/print.cc	Enter brief description of file here
print_array.cc	Print a lower-triangle array of doubles
print_evals.cc	Enter brief description of file here
print_grid.cc	Enter brief description of file here
print_mat.cc	Print a matrix of doubles
print_X.cc	Enter brief description of file here
printing.cc	Enter brief description of file here
prints.cc	Enter brief description of file here
prints.h [code]
ccenergy/priority.cc	Enter brief description of file here
mp2/priority.cc	Enter brief description of file here
probabil.cc	Contains some probability functions
input/projection.cc	Enter brief description of file here
input3/projection.cc	Enter brief description of file here
lmp2/projection.cc	Compute the projection matrix
projections.cc	Enter brief description of file here
prototypes.h [code]	Enter brief description of file here
pseudoenergy.cc	Enter brief description of file here
pseudopolar.cc	Enter brief description of file here
psi3_simulator.cc
psi4-dec.h [code]
psi4-def.h [code]
psi4.cc
psi4.h [code]
psi4_driver.cc
lib/libciomr/psi_start.cc	Initialize input, output, file prefix, etc
bin/psi4/psi_start.cc	Initialize input, output, file prefix, etc
lib/libciomr/psi_stop.cc	Close input and output, stop input parser
bin/psi4/psi_stop.cc	Close input and output, stop input parser
psifiles.h [code]
psimrcc.h [code]
psio.h [code]
psio.hpp [code]
psirb.cc	PSI3 Ruby driver module
psirb.h [code]
psitypes.h [code]
puream.cc
purge.cc	Enter brief description of file here
qnxnto.hpp [code]
qt.h [code]	Header file for the Quantum Trio Library David Sherrill 1994
quadrupole.h [code]
quartet_data.cc	Enter brief description of file here
quartet_data.h [code]
quartet_permutations.cc	Enter brief description of file here
quartet_permutations.h [code]
quick_allocator.hpp [code]
r12_quartet_data.cc	Enter brief description of file here
r12_quartet_data.h [code]
r12_te_ints.cc	Enter brief description of file here
r12_te_ints.h [code]
r_vrr_build.c	Enter brief description of file here
rad_extent.cc	Enter brief description of file here
rad_extent.h [code]
ras_set.cc	Obtain orbital space and reordering for CI/MCSCF wavefunctions
rccsd.cc	Enter brief description of file here
rci.cc	Enter brief description of file here
lib/libiwl/rdone.cc
bin/cscf/rdone.cc	Enter brief description of file here
lib/libiwl/rdtwo.cc
bin/cscf/rdtwo.cc	Enter brief description of file here
read.cc
read11.cc	Enter brief description of file here
read_atom_basis.cc	Enter brief description of file here
read_basis.cc	Enter brief description of file here
/read_basis.cc	Enter brief description of file here
read_basset.cc	Enter brief description of file here
read_cart.cc	Enter brief description of file here
/read_cart.cc	Enter brief description of file here
read_charges.cc	Enter brief description of file here
/read_charges.cc	Enter brief description of file here
read_chkpt.cc	Enter brief description of file here
/read_chkpt.cc	Enter brief description of file here
read_dens.cc	Enter brief description of file here
read_density.cc	Enter brief description of file here
read_entry.cc
read_gen_opdm.cc	Enter brief description of file here
read_gen_opdm.h [code]
geom/read_geom.cc	Enter brief description of file here
intder/read_geom.cc	Enter brief description of file here
read_geomdat.cc	Enter brief description of file here
/read_geomdat.cc	Enter brief description of file here
read_guess.cc	Enter brief description of file here
read_lag.cc	Enter brief description of file here
read_scf_occ_evec.cc	Enter brief description of file here
read_scf_occ_evec.h [code]
read_scf_opdm.cc	Enter brief description of file here
read_scf_opdm.h [code]
read_zmat.cc	Enter brief description of file here
/read_zmat.cc	Enter brief description of file here
recursion.cc	Enter brief description of file here
ref.cc
ref.h [code]
ref_orbs.cc	Enter brief description of file here
reference.cc	Enter brief description of file here
relax_D.cc	Enter brief description of file here
ccdensity/relax_I.cc	Enter brief description of file here
mp2/relax_I.cc	Enter brief description of file here
relax_I_RHF.cc	Enter brief description of file here
relax_I_ROHF.cc	Enter brief description of file here
relax_I_UHF.cc	Enter brief description of file here
relax_opdm.cc	Enter brief description of file here
relax_pdms.cc	Compute orbital relaxation contributions to gradient
rem.hpp [code]
msvc/remove_bounds.hpp [code]
remove_bounds.hpp [code]
msvc/remove_cv.hpp [code]
remove_cv.hpp [code]
msvc/remove_reference.hpp [code]
remove_reference.hpp [code]
reorder_qt.cc	Obtain the QT orbital reordering array between Pitzer and correlated order
reorient.cc	Enter brief description of file here
/reorient.cc	Enter brief description of file here
repeat.hpp [code]
repetition/repeat.hpp [code]
requires_threads.hpp [code]
resort_gamma.cc	Enter brief description of file here
resort_tei.cc	Enter brief description of file here
response.cc	Module to compute various response properties
restart.cc	Enter brief description of file here
restart_with_root.cc	Enter brief description of file here
reverse.hpp [code]
reverse1.hpp [code]
reverse2.hpp [code]
reverse3.hpp [code]
reverse4.hpp [code]
reverse5.hpp [code]
rgb.h [code]
bin/dboc/rhf.cc	Enter brief description of file here
rhf.h [code]
rhfwfn.h [code]	Enter brief description of file here
rlocal.hpp [code]
rmp2_energy.cc	Enter brief description of file here
rmp2_energy.h [code]	Enter brief description of file here
rmp2_energy_thread.cc	Enter brief description of file here
rmp2r12_energy.cc	Enter brief description of file here
rmp2r12_energy.h [code]
rmp2r12_energy_thread.cc	Enter brief description of file here
roa.cc	Compute the three tensors needed for Raman Optical Activity
roci.cc	Enter brief description of file here
roguewave.hpp [code]
bin/dboc/rohf.cc	Enter brief description of file here
rohf.h [code]
rootfind.cc	Simple root finding methods (1) Bisection method (2) Newton's method (3) Secant method
rot_inv.cc	Routines for determining the rotational invariance of gradients
rot_inv.h [code]
rotate.cc	Enter brief description of file here
rotate_orbs.cc	Enter brief description of file here
rotate_vector.cc	Enter brief description of file here
rotation.cc	Enter brief description of file here
rotation.h [code]	Enter brief description of file here
rotational_strength.cc	Enter brief description of file here
rottype.cc
rref.cc
rsp.cc	Diagonalize a symmetric matrix in packed (lower triangular) form
rtdensity.cc	Enter brief description of file here
ruby.cc	Contains Ruby initialization and some global functions
rw.cc
rzero.cc	Enter brief description of file here
s1.cc	Enter brief description of file here
s1v.cc	Enter brief description of file here
s2.cc	Enter brief description of file here
s2v.cc	Enter brief description of file here
s3.cc	Enter brief description of file here
s3_block_bz.cc	Enter brief description of file here
s3v.cc	Enter brief description of file here
save_X.cc	Enter brief description of file here
sblock_matrix.h [code]
sblock_vector.h [code]
lib/libchkpt/scf.cc
scf.h [code]
scf_check.cc	Enter brief description of file here
scf_input.cc	Enter brief description of file here
scf_iter.cc	Enter brief description of file here
scf_iter_2.cc	Enter brief description of file here
scf_parsing.cc	Enter brief description of file here
scf_parsing.h [code]
schmidt.cc	Gram-Schmidt orthogonalize a set of vectors
lib/libqt/schmidt_add.cc	Gram-Schmidt orthogonalize vector and add to set
bin/cceom/schmidt_add.cc	Enter brief description of file here
schmit.cc	Enter brief description of file here
schmit_uhf.cc	Enter brief description of file here
schwartz.cc	Enter brief description of file here
schwartz.h [code]
sdot.cc	Enter brief description of file here
select_compiler_config.hpp [code]
select_platform_config.hpp [code]
select_stdlib_config.hpp [code]
detail/self.hpp [code]
self.hpp [code]
sem.cc	Enter brief description of file here
sem_test.cc	Enter brief description of file here
semicanonical.cc	Enter brief description of file here
/semicanonical.cc	Enter brief description of file here
set_ciblks.cc	Enter brief description of file here
set_default.cc	Enter brief description of file here
set_memory.cc	Get the amount of core memory available from input
setup.cc	Enter brief description of file here
setup_io.cc	Enter brief description of file here
an/setup_io.cc	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	Enter brief description of file here
SG1.h [code]	Enter brief description of file here
sgi.hpp [code]
sgi_mipspro.hpp [code]
shalf.cc	Enter brief description of file here
shared.hpp [code]
shared_array.hpp [code]
smart_ptr/shared_array.hpp [code]
shared_array_nmt.hpp [code]
shared_count.hpp [code]
shared_ptr.hpp [code]
smart_ptr/shared_ptr.hpp [code]
shared_ptr_nmt.hpp [code]
shell.cc	Enter brief description of file here
shell.h [code]	Enter brief description of file here
shell_block_matrix.cc	Enter brief description of file here
shell_block_matrix.h [code]
shell_pairs.cc	Enter brief description of file here
shell_pairs.h [code]
shell_transm.cc
shells_per_am.cc
shift.cc	Shifts SCF eigenvalues corresponding to SOCC orbitals for ZAPTn
sigma.cc	Routines to compute sigma = H * c
sigma_full.cc	Enter brief description of file here
sigmaCC3.cc	Enter brief description of file here
sigmaCC3_RHF.cc	Enter brief description of file here
sigmaDD.cc	Enter brief description of file here
sigmaDS.cc	Enter brief description of file here
sigmaSD.cc	Enter brief description of file here
sigmaSS.cc	Enter brief description of file here
simple.h [code]	Simple coordinate concrete class declaration and definition
size.hpp [code]
size_t.hpp [code]
size_t_fwd.hpp [code]
size_t_trait_def.hpp [code]
size_t_trait_undef.hpp [code]
slater.cc	Some of the Slater determinant routines
slater_determinant.h [code]	This class stores all the basic info regarding a Slater determinant
slaterd.cc	Enter brief description of file here
slaterd.h [code]	Enter brief description of file here
slaterdset.cc	Utility functions for importing/exporting sets of Slater determinants from the CI codes Edward Valeev, June 2002
slaterdset.h [code]	Header file for SlaterDetSets Edward Valeev, June 2002
sloc.cc
sloc_new.cc
slot.hpp [code]
slot1.hpp [code]
slot2.hpp [code]
slot3.hpp [code]
slot4.hpp [code]
slot5.hpp [code]
small_fns.cc	Enter brief description of file here
small_fns.h [code]
small_functions.cc	Small utility functions
snuc.cc
snumg.cc
sobasis.h [code]
solaris.hpp [code]
solve_pep.cc	Solve a 2x2 pseudo-eigenvalue problem
sopi.cc
lib/libqt/sort.cc	Sort eigenvalues and eigenvectors into ascending order
bin/lmp2/sort.cc	Localized the SCF MO's
sort.h [code]
ccenergy/sort_amps.cc	Enter brief description of file here
cceom/sort_amps.cc	Enter brief description of file here
cchbar/sort_amps.cc	Enter brief description of file here
cclambda/sort_amps.cc	Enter brief description of file here
mp2/sort_amps.cc	Enter brief description of file here
sort_C.cc	Enter brief description of file here
sort_I.cc	Enter brief description of file here
sort_lamps.cc	Enter brief description of file here
sort_ltd_rohf.cc	Enter brief description of file here
sort_ltd_uhf.cc	Enter brief description of file here
sort_oei.cc	Enter brief description of file here
sort_opdm.cc	Enter brief description of file here
ccresponse/sort_pert.cc	Enter brief description of file here
ccsort/sort_pert.cc	Enter brief description of file here
sort_rtd_rohf.cc	Enter brief description of file here
sort_rtd_uhf.cc	Enter brief description of file here
sort_tei.cc	Enter brief description of file here
sort_twopdm.cc	Enter brief description of file here
sort_X.cc	Enter brief description of file here
sortbuf.cc
sortev.cc	Enter brief description of file here
sortI.cc	Enter brief description of file here
sortI_RHF.cc	Enter brief description of file here
sortI_ROHF.cc	Enter brief description of file here
sortI_UHF.cc	Enter brief description of file here
sortone.cc	Enter brief description of file here
sortone_RHF.cc	Enter brief description of file here
sortone_ROHF.cc	Enter brief description of file here
sortone_UHF.cc	Enter brief description of file here
sp_convertible.hpp [code]
sp_counted_base.hpp [code]
sp_counted_base_acc_ia64.hpp [code]
sp_counted_base_cw_ppc.hpp [code]
sp_counted_base_gcc_ia64.hpp [code]
sp_counted_base_gcc_mips.hpp [code]
sp_counted_base_gcc_ppc.hpp [code]
sp_counted_base_gcc_sparc.hpp [code]
sp_counted_base_gcc_x86.hpp [code]
sp_counted_base_nt.hpp [code]
sp_counted_base_pt.hpp [code]
sp_counted_base_spin.hpp [code]
sp_counted_base_sync.hpp [code]
sp_counted_base_w32.hpp [code]
sp_counted_impl.hpp [code]
sp_has_sync.hpp [code]
sp_typeinfo.hpp [code]
spaceinfo.h [code]
special_matrices.h [code]
ccenergy/spinad_amps.cc	Enter brief description of file here
cclambda/spinad_amps.cc	Enter brief description of file here
spinlock.hpp [code]
spinlock_gcc_arm.hpp [code]
spinlock_nt.hpp [code]
spinlock_pool.hpp [code]
spinlock_pt.hpp [code]
spinlock_sync.hpp [code]
spinlock_w32.hpp [code]
sprim.cc
sq_rsp.cc	Diagnoalize a symmetrix square matrix
sq_to_tri.cc	Convert square matrix to lower triangle packing
ssq.cc	Compute expectation value of S^2
stable.cc	Module to calculate eigenvalues and eigenvectors of the molecular orbital Hessian
start.hpp [code]
statespi.cc
static.h [code]	Static variables
static_assert.hpp [code]
static_cast.hpp [code]
static_constant.hpp [code]
ccenergy/status.cc	Enter brief description of file here
cchbar/status.cc	Enter brief description of file here
cclambda/status.cc	Enter brief description of file here
step.cc	Enter brief description of file here
stlport.hpp [code]
stringblocks.cc	Enter brief description of file here
stringblocks.h [code]	Enter brief description of file here
stringlist.cc	Code to form the CI space as strings with all single replacements
strncpy.cc	Override strncpy to ensure strings are terminated By Edward Valeev
structs.h [code]	Enter brief description of file here
stype.cc
mpl/aux_/preprocessor/sub.hpp [code]
preprocessor/arithmetic/sub.hpp [code]
suffix.hpp [code]
sunpro_cc.hpp [code]
sym_label.cc
sym_operations.cc	Enter brief description of file here
/sym_operations.cc	Enter brief description of file here
symm.cc	Enter brief description of file here
symm.h [code]
symmetrize.h [code]
symmetrize_deriv1.cc	Enter brief description of file here
symmetrize_deriv1.h [code]
bin/extrema/Math_Tools/symmetry.cc	Symmetry related functions
src/lib/libmints/symmetry.h [code]
include/symmetry.h [code]
symoper.cc
t1.cc	Enter brief description of file here
t1_vrr_build.c	Enter brief description of file here
t2.cc	Enter brief description of file here
t2_vrr_build.c	Enter brief description of file here
T3_AAA.cc	Enter brief description of file here
T3_AAB.cc	Enter brief description of file here
T3_grad_RHF.cc	Computes T3-dependent terms needed in cclambda and ccdensity for (T) contributions to the CCSD(T) energy gradient
T3_grad_UHF_AAA.cc	Enter brief description of file here
T3_grad_UHF_AAB.cc	Enter brief description of file here
T3_grad_UHF_BBA.cc	Enter brief description of file here
T3_grad_UHF_BBB.cc	Enter brief description of file here
T3_RHF.cc	Enter brief description of file here
T3_RHF_ic.cc	Enter brief description of file here
T3_UHF_AAA.cc	Enter brief description of file here
T3_UHF_AAB.cc	Enter brief description of file here
ccenergy/tau.cc	Enter brief description of file here
cchbar/tau.cc	Enter brief description of file here
ccenergy/taut.cc	Enter brief description of file here
cchbar/taut.cc	Enter brief description of file here
taylor_fm_eval.cc	Enter brief description of file here
taylor_fm_eval.h [code]
td_cleanup.cc	Enter brief description of file here
td_print.cc	Enter brief description of file here
td_setup.cc	Enter brief description of file here
tdensity.cc	Enter brief description of file here
te_deriv1_corr.cc	Enter brief description of file here
te_deriv1_corr.h [code]
te_deriv1_ints.cc	Enter brief description of file here
te_deriv1_ints.h [code]
te_deriv1_print.cc	Enter brief description of file here
te_deriv1_scf.cc	Enter brief description of file here
te_deriv1_scf.h [code]	Enter brief description of file here
te_deriv1_scf_thread.cc	Enter brief description of file here
te_deriv1_scf_thread_symm.cc	Enter brief description of file here
te_deriv2_scf.cc	Enter brief description of file here
te_deriv2_scf.h [code]
te_deriv2_scf_symm.cc	Enter brief description of file here
te_ints.cc	Two-electron integrals
te_ints.h [code]
template_arity_fwd.hpp [code]
template_arity_spec.hpp [code]
test_bfgs.cc	Enter brief description of file here
thermo.cc	Compute thermodynamic quantities
thetas.cc	Enter brief description of file here
throw_exception.hpp [code]
time.cc	DETCI-specific timing routines
timer.cc	Obtain user and system timings for blocks of code TIMER.CC: These functions allow one to obtain user and system timings for arbitrary blocks of code. If a code block is called repeatedly during the course of program execution, the timer functions will report the block's cumulative execution time and the number of calls. In addition, one may time multiple code blocks simultaneously, and even ``overlap'' timers. Timing data is written to the file "timer.dat" at the end of timer execution, i.e., when timer_done() is called
tmpl.h [code]	Enter brief description of file here
to_list.hpp [code]
tocclean.cc
toclast.cc
toclen.cc
tocprint.cc
tocread.cc
tocscan.cc
tocwrite.cc
tpdm.cc	Compute the two-particle density matrix (TPDM)
tpool.cc	Thread pools
tpool.h [code]	Enter brief description of file here
tqli.cc	Diagonalizes a tridiagonal matrix output by tred2
trace42_13.cc	Enter brief description of file here
trans4_close.cc	Enter brief description of file here
trans4_init.cc	Enter brief description of file here
trans4_mat_irrep_close.cc	Enter brief description of file here
trans4_mat_irrep_init.cc	Enter brief description of file here
trans4_mat_irrep_rd.cc	Enter brief description of file here
trans4_mat_irrep_shift13.cc	Enter brief description of file here
trans4_mat_irrep_shift31.cc	Enter brief description of file here
trans4_mat_irrep_wrt.cc	Enter brief description of file here
trans_mu.cc	Enter brief description of file here
transdip.cc	Enter brief description of file here
bin/intder/transform.cc	Enter brief description of file here
bin/mvo/transform.cc	Enter brief description of file here
cints/Tools/transform.h [code]
intder/transform.h [code]	Enter brief description of file here
psimrcc/transform.h [code]
transform.hpp [code]
transform_one.cc	Enter brief description of file here
transform_presort.cc
transform_two.cc	Enter brief description of file here
transform_two_backtr_uhf.cc	Enter brief description of file here
transform_two_mp2.cc	Enter brief description of file here
transform_two_mp2r12a_gr.cc	Enter brief description of file here
transform_two_mp2r12a_t.cc	Enter brief description of file here
transform_two_uhf.cc	Enter brief description of file here
transL.cc	Enter brief description of file here
transmat.cc	Enter brief description of file here
transmat.h [code]
transone.cc	Enter brief description of file here
transp.cc	Enter brief description of file here
ccresponse/transpert.cc	Enter brief description of file here
ccsort/transpert.cc	Enter brief description of file here
response/transpert.cc	Enter brief description of file here
transqt.cc	The SO-to-MO integral transformation program
/transqt.cc	Integral Transformation Program
transtwo_rhf.cc	Enter brief description of file here
transtwo_uhf.cc	Enter brief description of file here
tred2.cc	Converts a symmetric matrix to tridiagonal form for use in tqli
tri_to_sq.cc	Converts lower triangle to square matrix
triples.cc	Enter brief description of file here
tsave.cc	Enter brief description of file here
tstart.cc	Controls starting and stopping of timers
ttp.hpp [code]
tuple.hpp [code]
twobody.h [code]
ccdensity/twopdm.cc	Enter brief description of file here
mp2/twopdm.cc	Enter brief description of file here
type.hpp [code]
type_trait_def.hpp [code]
type_trait_undef.hpp [code]
type_with_alignment.hpp [code]
typeof.hpp [code]
types.h [code]
U.cc	Enter brief description of file here
ua2a.cc
bin/dboc/uhf.cc	Enter brief description of file here
uhf.h [code]
uhf_iter.cc	Enter brief description of file here
ccenergy/update.cc	Enter brief description of file here
cclambda/update.cc	Enter brief description of file here
update_X.cc	Enter brief description of file here
updater.cc	Contains methods for updating the CC equations
updater.h [code]
updater_mk.cc	Contains methods for updating the CC equations
updater_sr.cc	Contains methods for updating the CC equations
upper1.hpp [code]
upper2.hpp [code]
upper3.hpp [code]
upper4.hpp [code]
upper5.hpp [code]
us2s.cc
user.hpp [code]
usotao.cc
usotbf.cc
utility.hpp [code]
v.cc	Enter brief description of file here
V.cc	Enter brief description of file here
v_3.cc	Simple functions for 3-vectors
compiler/vacpp.hpp [code]
stdlib/vacpp.hpp [code]
value_wknd.hpp [code]
vdw_radii.h [code]
bin/detci/vector.cc	Contains C code for vector operations
vector.h [code]
vector3.h [code]
vector_base.h [code]
version.hpp [code]
vibration.cc	Enter brief description of file here
visualc.hpp [code]
void_fwd.hpp [code]
volseek.cc
vrr_build.c	Enter brief description of file here
vxworks.hpp [code]
WabefDD.cc	Enter brief description of file here
Wabei.cc	Enter brief description of file here
Wabei_AAAA_UHF.cc	Enter brief description of file here
Wabei_ABAB_UHF.cc	Enter brief description of file here
Wabei_BABA_UHF.cc	Enter brief description of file here
Wabei_BBBB_UHF.cc	Enter brief description of file here
Wabei_RHF.cc	Enter brief description of file here
Wabei_RHF_FT2_a.cc	Enter brief description of file here
Wabei_ROHF.cc	Enter brief description of file here
WabeiL1.cc	Enter brief description of file here
WabejDS.cc	Enter brief description of file here
Wabij.cc	Enter brief description of file here
Wamef.cc	Enter brief description of file here
WamefSD.cc	Enter brief description of file here
warning_disable.hpp [code]
wavefunction.h [code]
WbmfeDS.cc	Enter brief description of file here
WefabL2.cc	Enter brief description of file here
weighting.cc
weighting.h [code]	Enter brief description of file here
WejabL2.cc	Enter brief description of file here
detail/dmc/while.hpp [code]
detail/edg/while.hpp [code]
detail/msvc/while.hpp [code]
detail/while.hpp [code]
while.hpp [code]
WijmbL2.cc	Enter brief description of file here
WijmnL2.cc	Enter brief description of file here
win32.hpp [code]
WmaijDS.cc	Enter brief description of file here
ccenergy/Wmbej.cc	Enter brief description of file here
cchbar/Wmbej.cc	Enter brief description of file here
WmbejDD.cc	Enter brief description of file here
WmbejL2.cc	Enter brief description of file here
WmbejT2.cc	Enter brief description of file here
Wmbij.cc	Enter brief description of file here
WmnefDD.cc	Enter brief description of file here
Wmnie.cc	Enter brief description of file here
WmnieSD.cc	Enter brief description of file here
Wmnij.cc	Enter brief description of file here
WmnijDD.cc	Enter brief description of file here
WmnijT2.cc	Enter brief description of file here
WnmjeDS.cc	Enter brief description of file here
detail/workaround.hpp [code]
mpl/aux_/config/workaround.hpp [code]
wrap.hpp [code]
write.cc
write_data.cc	Enter brief description of file here
write_entry.cc
write_Rs.cc	Enter brief description of file here
write_scf_to_chkpt.cc	Enter brief description of file here
/write_scf_to_chkpt.cc	Enter brief description of file here
write_to_chkpt.cc	Enter brief description of file here
/write_to_chkpt.cc	Enter brief description of file here
wrtone.cc
wrttwo.cc
X1.cc	Enter brief description of file here
X2.cc	Enter brief description of file here
x_Gabcd.cc	Enter brief description of file here
x_Gciab.cc	Enter brief description of file here
x_Gciab_uhf.cc	Enter brief description of file here
x_Gibja.cc	Enter brief description of file here
x_Gibja_uhf.cc	Enter brief description of file here
x_Gijab.cc	Enter brief description of file here
x_Gijab_ROHF.c	Enter brief description of file here
x_Gijab_uhf.cc	Enter brief description of file here
x_Gijka.cc	Enter brief description of file here
x_Gijka_uhf.cc	Enter brief description of file here
x_Gijkl.cc	Enter brief description of file here
x_oe_intermediates.cc	Enter brief description of file here
x_oe_intermediates_rhf.cc	Enter brief description of file here
x_onepdm.cc	Enter brief description of file here
x_onepdm_uhf.cc	Enter brief description of file here
x_te_intermediates.cc	Enter brief description of file here
x_te_intermediates_rhf.cc	Enter brief description of file here
x_V.cc	Enter brief description of file here
x_xi1.cc	Enter brief description of file here
x_xi1_connected.cc	Enter brief description of file here
x_xi1_rhf.cc	Enter brief description of file here
x_xi1_uhf.cc	Enter brief description of file here
x_xi2.cc	Enter brief description of file here
x_xi2_rhf.cc	Enter brief description of file here
x_xi2_uhf.cc	Enter brief description of file here
x_xi_check.cc	Enter brief description of file here
x_xi_intermediates.cc	Enter brief description of file here
xc_fock.cc	Enter brief description of file here
xc_fock.h [code]	Enter brief description of file here
xc_fock_u.cc	Enter brief description of file here
xc_fock_u.h [code]	Enter brief description of file here
xc_grad_fock.cc	Enter brief description of file here
xc_grad_fock.h [code]	Enter brief description of file here
yes_no.hpp [code]
yes_no_type.hpp [code]
yield_k.hpp [code]
yoshimine.cc	Enter brief description of file here
yoshimine.h [code]	Enter brief description of file here
ccenergy/Z.cc	Enter brief description of file here
cis/Z.cc	Enter brief description of file here
Z_to_element.h [code]	Convert element name/symbol to atomic number
zero.cc	Zero arrays or matrices of doubles
zero_pdm.cc	Enter brief description of file here
lib/libchkpt/zmat.cc
bin/extrema/Zmat/zmat.cc	Member functions for z-matrix derived class
zmat.h [code]	Header file for the zmat class
zmat_point.cc	Xyz coordinates for three points and R, theta, and phi, returns the coordinates a fourth point; angles should enter function in degrees
zmat_transform.cc	Zmat transformation functions
zorb.cc	Compute orbital Z vector
ZT2.cc	Enter brief description of file here
zval_to_symbol.cc	Enter brief description of file here
zvals.cc
Zvector.cc	Enter brief description of file here