~ubuntu-branches/ubuntu/quantal/psicode/quantal

« back to all changes in this revision

Viewing changes to src/bin/cints/Default_Deriv1/deriv1.c

Committer: Bazaar Package Importer
Author(s): Michael Banck
Date: 2006-09-10 14:01:33 UTC
Revision ID: james.westby@ubuntu.com-20060910140133-ib2j86trekykfsfv

Tags: upstream-3.2.3

Import upstream version 3.2.3

files added:

INSTALL

INSTALL.pl

LICENSE

Makefile.in

README

aclocal.m4

bin/config.guess

bin/config.local

bin/config.sub

bin/host.sh

bin/install.sh

bin/installinc.sh

bin/mkdirs.sh

configure

configure.in

doc/MakeRules.in

doc/MakeVars.in

doc/Makefile.in

doc/installation

doc/installation/Makefile.in

doc/installation/installation.tex

doc/macros.tex.in

doc/progman

doc/progman/Makefile.in

doc/progman/adding_new_code.tex

doc/progman/c_program.tex

doc/progman/checkpointfile.tex

doc/progman/cvs.fig

doc/progman/cvs.ps

doc/progman/cvs.tex

doc/progman/debugging.tex

doc/progman/documentation.tex

doc/progman/files.tex

doc/progman/fortran.tex

doc/progman/fundamental_psi.tex

doc/progman/history.tex

doc/progman/introduction.tex

doc/progman/io.tex

doc/progman/io_new.tex

doc/progman/ip.tex

doc/progman/iwl.tex

doc/progman/makefiles.tex

doc/progman/other_libs.tex

doc/progman/progman.tex

doc/progman/qt.tex

doc/progman/special-considerations.tex

doc/progman/style.tex

doc/progman/testing.tex

doc/reference.tex

doc/userman

doc/userman/Makefile.in

doc/userman/additional-docs.tex

doc/userman/appendix.tex

doc/userman/bibliography.bib

doc/userman/cc.tex

doc/userman/detcas.tex

doc/userman/detci.tex

doc/userman/input.tex

doc/userman/introduction.tex

doc/userman/methods.tex

doc/userman/modules.tex

doc/userman/mp2.tex

doc/userman/oeprop.tex

doc/userman/opt.tex

doc/userman/psi-driver.tex

doc/userman/running.tex

doc/userman/scf.tex

doc/userman/tutorial.tex

doc/userman/userman.tex

include

include/Makefile.in

include/ccfiles.h

include/chkpt_params.h.in

include/masses.h

include/physconst.h

include/psiconfig.h.in

include/psifiles.h

include/psitypes.h

include/rgb.h

include/sizeof.h.in

include/symmetry.h

include/vdw_radii.h

lib/Makefile.in

lib/macro.psi

lib/pbasis.dat

lib/psi.dat

misc

misc/PSI3Install

misc/g94_2_PSI3

misc/latex2html.v0.99_1.patch

misc/psi3.dox

misc/psi3.spec

src/Makefile.in

src/bin

src/bin/MakeRules.in

src/bin/MakeVars.in

src/bin/Makefile.in

src/bin/ccdensity

src/bin/ccdensity/Frozen.h

src/bin/ccdensity/Gabcd.c

src/bin/ccdensity/Gciab.c

src/bin/ccdensity/Gibja.c

src/bin/ccdensity/Gijab.c

src/bin/ccdensity/Gijab_ROHF.c

src/bin/ccdensity/Gijab_UHF.c

src/bin/ccdensity/Gijka.c

src/bin/ccdensity/Gijkl.c

src/bin/ccdensity/Iab.c

src/bin/ccdensity/Iai.c

src/bin/ccdensity/Iia.c

src/bin/ccdensity/Iij.c

src/bin/ccdensity/MOInfo.h

src/bin/ccdensity/Makefile.in

src/bin/ccdensity/Params.h

src/bin/ccdensity/V.c

src/bin/ccdensity/add_core.c

src/bin/ccdensity/add_core_ROHF.c

src/bin/ccdensity/add_core_UHF.c

src/bin/ccdensity/add_ref.c

src/bin/ccdensity/add_ref_ROHF.c

src/bin/ccdensity/add_ref_UHF.c

src/bin/ccdensity/build_A.c

src/bin/ccdensity/build_A_ROHF.c

src/bin/ccdensity/build_A_UHF.c

src/bin/ccdensity/build_X.c

src/bin/ccdensity/build_Z.c

src/bin/ccdensity/build_Z_ROHF.c

src/bin/ccdensity/build_Z_UHF.c

src/bin/ccdensity/cache.c

src/bin/ccdensity/ccdensity.c

src/bin/ccdensity/classify.c

src/bin/ccdensity/deanti.c

src/bin/ccdensity/deanti_ROHF.c

src/bin/ccdensity/deanti_UHF.c

src/bin/ccdensity/dipole.c

src/bin/ccdensity/distribute.c

src/bin/ccdensity/dump_ROHF.c

src/bin/ccdensity/dump_UHF.c

src/bin/ccdensity/energy.c

src/bin/ccdensity/file_build.c

src/bin/ccdensity/fold.c

src/bin/ccdensity/fold_ROHF.c

src/bin/ccdensity/fold_UHF.c

src/bin/ccdensity/get_frozen.c

src/bin/ccdensity/get_moinfo.c

src/bin/ccdensity/get_params.c

src/bin/ccdensity/globals.h

src/bin/ccdensity/idx_error.c

src/bin/ccdensity/idx_permute.c

src/bin/ccdensity/kinetic.c

src/bin/ccdensity/lag.c

src/bin/ccdensity/onepdm.c

src/bin/ccdensity/probable.c

src/bin/ccdensity/relax_D.c

src/bin/ccdensity/relax_I.c

src/bin/ccdensity/relax_I_ROHF.c

src/bin/ccdensity/relax_I_UHF.c

src/bin/ccdensity/resort_gamma.c

src/bin/ccdensity/resort_tei.c

src/bin/ccdensity/sortI.c

src/bin/ccdensity/sortI_ROHF.c

src/bin/ccdensity/sortI_UHF.c

src/bin/ccdensity/sort_Ls.c

src/bin/ccdensity/sortone.c

src/bin/ccdensity/sortone_ROHF.c

src/bin/ccdensity/sortone_UHF.c

src/bin/ccdensity/twopdm.c

src/bin/ccenergy

src/bin/ccenergy/AO_contribute.c

src/bin/ccenergy/BT2.c

src/bin/ccenergy/BT2_AO.c

src/bin/ccenergy/CT2.c

src/bin/ccenergy/DT2.c

src/bin/ccenergy/ET2.c

src/bin/ccenergy/FT2.c

src/bin/ccenergy/Fae.c

src/bin/ccenergy/FaetT2.c

src/bin/ccenergy/Fme.c

src/bin/ccenergy/Fmi.c

src/bin/ccenergy/FmitT2.c

src/bin/ccenergy/Local.h

src/bin/ccenergy/MOInfo.h

src/bin/ccenergy/Makefile.in

src/bin/ccenergy/Params.h

src/bin/ccenergy/Wmbej.c

src/bin/ccenergy/WmbejT2.c

src/bin/ccenergy/Wmnij.c

src/bin/ccenergy/WmnijT2.c

src/bin/ccenergy/Z.c

src/bin/ccenergy/ZT2.c

src/bin/ccenergy/amp_write.c

src/bin/ccenergy/analyze.c

src/bin/ccenergy/cache.c

src/bin/ccenergy/ccenergy.1

src/bin/ccenergy/ccenergy.c

src/bin/ccenergy/converged.c

src/bin/ccenergy/d1diag.c

src/bin/ccenergy/diagnostic.c

src/bin/ccenergy/diis.c

src/bin/ccenergy/diis_RHF.c

src/bin/ccenergy/diis_ROHF.c

src/bin/ccenergy/diis_UHF.c

src/bin/ccenergy/dijabT2.c

src/bin/ccenergy/energy.c

src/bin/ccenergy/fock_build.c

src/bin/ccenergy/get_moinfo.c

src/bin/ccenergy/get_params.c

src/bin/ccenergy/globals.h

src/bin/ccenergy/halftrans.c

src/bin/ccenergy/init_amps.c

src/bin/ccenergy/lmp2.c

src/bin/ccenergy/local.c

src/bin/ccenergy/new_d1diag.c

src/bin/ccenergy/priority.c

src/bin/ccenergy/rotate.c

src/bin/ccenergy/sort_amps.c

src/bin/ccenergy/spinad_amps.c

src/bin/ccenergy/status.c

src/bin/ccenergy/t1.c

src/bin/ccenergy/t2.c

src/bin/ccenergy/tau.c

src/bin/ccenergy/taut.c

src/bin/ccenergy/tsave.c

src/bin/ccenergy/update.c

src/bin/cceom

src/bin/cceom-d

src/bin/cceom-d/MOInfo.h

src/bin/cceom-d/Makefile.in

src/bin/cceom-d/Params.h

src/bin/cceom-d/cache.c

src/bin/cceom-d/cceom-d.1

src/bin/cceom-d/cceom-d.c

src/bin/cceom-d/energy.c

src/bin/cceom-d/get_moinfo.c

src/bin/cceom-d/get_params.c

src/bin/cceom-d/globals.h

src/bin/cceom-d/intermediates.c

src/bin/cceom-d/onepdm.c

src/bin/cceom/FDD.c

src/bin/cceom/FSD.c

src/bin/cceom/Local.h

src/bin/cceom/MOInfo.h

src/bin/cceom/Makefile.in

src/bin/cceom/Params.h

src/bin/cceom/WabefDD.c

src/bin/cceom/WabejDS.c

src/bin/cceom/WamefSD.c

src/bin/cceom/WbmfeDS.c

src/bin/cceom/WmaijDS.c

src/bin/cceom/WmbejDD.c

src/bin/cceom/WmnefDD.c

src/bin/cceom/WmnieSD.c

src/bin/cceom/WmnijDD.c

src/bin/cceom/WnmjeDS.c

src/bin/cceom/amp_write.c

src/bin/cceom/c_clean.c

src/bin/cceom/cache.c

src/bin/cceom/cceom.1

src/bin/cceom/cceom.c

src/bin/cceom/check_sum.c

src/bin/cceom/dgeev_eom.c

src/bin/cceom/diag.c

src/bin/cceom/diagSS.c

src/bin/cceom/form_diagonal.c

src/bin/cceom/get_eom_params.c

src/bin/cceom/get_moinfo.c

src/bin/cceom/get_params.c

src/bin/cceom/globals.h

src/bin/cceom/hbar_extra.c

src/bin/cceom/hbar_norms.c

src/bin/cceom/local.c

src/bin/cceom/local_guess.c

src/bin/cceom/norm.c

src/bin/cceom/precondition.c

src/bin/cceom/read_guess.c

src/bin/cceom/restart.c

src/bin/cceom/rzero.c

src/bin/cceom/schmidt_add.c

src/bin/cceom/sigmaDD.c

src/bin/cceom/sigmaDS.c

src/bin/cceom/sigmaSD.c

src/bin/cceom/sigmaSS.c

src/bin/cceom/sort_C.c

src/bin/cceom/sort_amps.c

src/bin/cceom/write_Rs.c

src/bin/cchbar

src/bin/cchbar/F.c

src/bin/cchbar/MOInfo.h

src/bin/cchbar/Makefile.in

src/bin/cchbar/Params.h

src/bin/cchbar/Wabei.c

src/bin/cchbar/Wabei_AAAA_UHF.c

src/bin/cchbar/Wabei_ABAB_UHF.c

src/bin/cchbar/Wabei_BABA_UHF.c

src/bin/cchbar/Wabei_BBBB_UHF.c

src/bin/cchbar/Wabei_ROHF.c

src/bin/cchbar/Wamef.c

src/bin/cchbar/Wmbej.c

src/bin/cchbar/Wmbij.c

src/bin/cchbar/Wmnie.c

src/bin/cchbar/cache.c

src/bin/cchbar/cchbar.c

src/bin/cchbar/get_moinfo.c

src/bin/cchbar/get_params.c

src/bin/cchbar/globals.h

src/bin/cchbar/purge.c

src/bin/cchbar/sort_amps.c

src/bin/cchbar/tau.c

src/bin/cchbar/taut.c

src/bin/cclambda

src/bin/cclambda/BL2_AO.c

src/bin/cclambda/DL2.c

src/bin/cclambda/FaeL2.c

src/bin/cclambda/FmiL2.c

src/bin/cclambda/G.c

src/bin/cclambda/GL2.c

src/bin/cclambda/L1.c

src/bin/cclambda/L1FL2.c

src/bin/cclambda/L2.c

src/bin/cclambda/Lmag.c

src/bin/cclambda/Lnorm.c

src/bin/cclambda/Local.h

src/bin/cclambda/Lsave.c

src/bin/cclambda/MOInfo.h

src/bin/cclambda/Makefile.in

src/bin/cclambda/Params.h

src/bin/cclambda/WabeiL1.c

src/bin/cclambda/WefabL2.c

src/bin/cclambda/WejabL2.c

src/bin/cclambda/WijmbL2.c

src/bin/cclambda/WijmnL2.c

src/bin/cclambda/WmbejL2.c

src/bin/cclambda/cache.c

src/bin/cclambda/cclambda.c

src/bin/cclambda/check_ortho.c

src/bin/cclambda/check_sum.c

src/bin/cclambda/converged.c

src/bin/cclambda/denom.c

src/bin/cclambda/diis.c

src/bin/cclambda/dijabL2.c

src/bin/cclambda/get_moinfo.c

src/bin/cclambda/get_params.c

src/bin/cclambda/globals.h

src/bin/cclambda/halftrans.c

src/bin/cclambda/init_amps.c

src/bin/cclambda/local.c

src/bin/cclambda/overlap.c

src/bin/cclambda/overlap_LAMPS.c

src/bin/cclambda/pseudoenergy.c

src/bin/cclambda/sort_amps.c

src/bin/cclambda/update.c

src/bin/ccresponse

src/bin/ccresponse/HXY.c

src/bin/ccresponse/LCX.c

src/bin/ccresponse/LHX1Y1.c

src/bin/ccresponse/LHX1Y2.c

src/bin/ccresponse/LHX2Y2.c

src/bin/ccresponse/Lbar.c

src/bin/ccresponse/Local.h

src/bin/ccresponse/MOInfo.h

src/bin/ccresponse/Makefile.in

src/bin/ccresponse/Params.h

src/bin/ccresponse/X1.c

src/bin/ccresponse/X2.c

src/bin/ccresponse/Zijab.c

src/bin/ccresponse/analyze.c

src/bin/ccresponse/cache.c

src/bin/ccresponse/ccresponse.c

src/bin/ccresponse/compute_X.c

src/bin/ccresponse/converged.c

src/bin/ccresponse/denom.c

src/bin/ccresponse/diis.c

src/bin/ccresponse/get_moinfo.c

src/bin/ccresponse/get_params.c

src/bin/ccresponse/globals.h

src/bin/ccresponse/hbar_extra.c

src/bin/ccresponse/init_X.c

src/bin/ccresponse/local.c

src/bin/ccresponse/mubar.c

src/bin/ccresponse/print_X.c

src/bin/ccresponse/pseudopolar.c

src/bin/ccresponse/save_X.c

src/bin/ccresponse/sortL.c

src/bin/ccresponse/sort_X.c

src/bin/ccresponse/sort_lamps.c

src/bin/ccresponse/sortmu.c

src/bin/ccresponse/transL.c

src/bin/ccresponse/transmu.c

src/bin/ccresponse/update_X.c

src/bin/ccsort

src/bin/ccsort/MOInfo.h

src/bin/ccsort/Makefile.in

src/bin/ccsort/Params.h

src/bin/ccsort/b_sort.c

src/bin/ccsort/c_sort.c

src/bin/ccsort/cache.c

src/bin/ccsort/ccsort.c

src/bin/ccsort/classify.c

src/bin/ccsort/d_sort.c

src/bin/ccsort/d_spinad.c

src/bin/ccsort/denom.c

src/bin/ccsort/distribute.c

src/bin/ccsort/e_sort.c

src/bin/ccsort/e_spinad.c

src/bin/ccsort/f_sort.c

src/bin/ccsort/f_spinad.c

src/bin/ccsort/file_build.c

src/bin/ccsort/fock.c

src/bin/ccsort/fock_build.c

src/bin/ccsort/get_moinfo.c

src/bin/ccsort/get_params.c

src/bin/ccsort/globals.h

src/bin/ccsort/gprgid.c

src/bin/ccsort/idx_error.c

src/bin/ccsort/idx_permute.c

src/bin/ccsort/integrals.tex

src/bin/ccsort/scf_check.c

src/bin/ccsort/sort_oei.c

src/bin/ccsort/sort_tei.c

src/bin/cctriples

src/bin/cctriples/ET_AAA.c

src/bin/cctriples/ET_AAB.c

src/bin/cctriples/ET_ABB.c

src/bin/cctriples/ET_BBB.c

src/bin/cctriples/ET_RHF.c

src/bin/cctriples/ET_RHF_allijk.c

src/bin/cctriples/ET_RHF_noddy.c

src/bin/cctriples/ET_UHF_AAA.c

src/bin/cctriples/ET_UHF_AAA_noddy.c

src/bin/cctriples/ET_UHF_AAB.c

src/bin/cctriples/ET_UHF_AAB_noddy.c

src/bin/cctriples/ET_UHF_ABB.c

src/bin/cctriples/ET_UHF_ABB_noddy.c

src/bin/cctriples/ET_UHF_BBB.c

src/bin/cctriples/ET_UHF_BBB_noddy.c

src/bin/cctriples/MOInfo.h

src/bin/cctriples/Makefile.in

src/bin/cctriples/Params.h

src/bin/cctriples/W_sort.c

src/bin/cctriples/cache.c

src/bin/cctriples/count_ijk.c

src/bin/cctriples/get_moinfo.c

src/bin/cctriples/globals.h

src/bin/cctriples/init_3d_array.c

src/bin/cctriples/triples.c

src/bin/cints

src/bin/cints/CC

src/bin/cints/CC/cc.h

src/bin/cints/CC/cc_bt2.c

src/bin/cints/CC/cc_bt2_thread.c

src/bin/cints/CC/cc_bt2_thread_symm.cc

src/bin/cints/CC/direct_cc.c

src/bin/cints/DFT

src/bin/cints/DFT/SG1.h

src/bin/cints/DFT/bas_comp_functions.c

src/bin/cints/DFT/bas_comp_functions.h

src/bin/cints/DFT/bragg.h

src/bin/cints/DFT/calc_close_basis.c

src/bin/cints/DFT/calc_close_basis.h

src/bin/cints/DFT/calc_close_basis_u.c

src/bin/cints/DFT/calc_close_basis_u.h

src/bin/cints/DFT/calc_den.c

src/bin/cints/DFT/calc_den.h

src/bin/cints/DFT/calc_den_fast.c

src/bin/cints/DFT/calc_den_fast.h

src/bin/cints/DFT/calc_den_new.c

src/bin/cints/DFT/calc_den_new.h

src/bin/cints/DFT/calc_den_u.c

src/bin/cints/DFT/calc_den_u.h

src/bin/cints/DFT/calc_grad_fast.c

src/bin/cints/DFT/calc_grad_fast.h

src/bin/cints/DFT/dft_init.c

src/bin/cints/DFT/dft_init.h

src/bin/cints/DFT/free_grid_structs.c

src/bin/cints/DFT/free_grid_structs.h

src/bin/cints/DFT/functional.c

src/bin/cints/DFT/functional.h

src/bin/cints/DFT/functional_u.c

src/bin/cints/DFT/functional_u.h

src/bin/cints/DFT/grid_init.c

src/bin/cints/DFT/grid_init.h

src/bin/cints/DFT/grid_init.old

src/bin/cints/DFT/grid_init.old2

src/bin/cints/DFT/init_close_shell_info.c

src/bin/cints/DFT/init_close_shell_info.h

src/bin/cints/DFT/init_prun_conc_grid.c

src/bin/cints/DFT/init_prun_conc_grid.h

src/bin/cints/DFT/init_prun_prim_atomic_grid.c

src/bin/cints/DFT/init_prun_prim_atomic_grid.h

src/bin/cints/DFT/init_unf_conc_grid.c

src/bin/cints/DFT/init_unf_conc_grid.h

src/bin/cints/DFT/init_unf_prim_atomic_grid.c

src/bin/cints/DFT/init_unf_prim_atomic_grid.h

src/bin/cints/DFT/lebedev_init.c

src/bin/cints/DFT/lebedev_init.h

src/bin/cints/DFT/pade.c

src/bin/cints/DFT/pade.h

src/bin/cints/DFT/weighting.c

src/bin/cints/DFT/weighting.h

src/bin/cints/DFT/xc_fock.c

src/bin/cints/DFT/xc_fock.h

src/bin/cints/DFT/xc_fock_u.c

src/bin/cints/DFT/xc_fock_u.h

src/bin/cints/DFT/xc_grad_fock.c

src/bin/cints/DFT/xc_grad_fock.h

src/bin/cints/Default_Deriv1

src/bin/cints/Default_Deriv1/deriv1.c

src/bin/cints/Default_Deriv1/deriv1.h

src/bin/cints/Default_Deriv1/deriv1_quartet_data.c

src/bin/cints/Default_Deriv1/deriv1_quartet_data.h

src/bin/cints/Default_Deriv1/enuc_deriv1.c

src/bin/cints/Default_Deriv1/enuc_deriv1.h

src/bin/cints/Default_Deriv1/file11.c

src/bin/cints/Default_Deriv1/file11.h

src/bin/cints/Default_Deriv1/oe_deriv1.c

src/bin/cints/Default_Deriv1/oe_deriv1.h

src/bin/cints/Default_Deriv1/oe_deriv1_osrr.c

src/bin/cints/Default_Deriv1/oe_deriv1_osrr.h

src/bin/cints/Default_Deriv1/rot_inv.c

src/bin/cints/Default_Deriv1/rot_inv.h

src/bin/cints/Default_Deriv1/symmetrize_deriv1.c

src/bin/cints/Default_Deriv1/symmetrize_deriv1.h

src/bin/cints/Default_Deriv1/te_deriv1_corr.c

src/bin/cints/Default_Deriv1/te_deriv1_corr.h

src/bin/cints/Default_Deriv1/te_deriv1_print.c

src/bin/cints/Default_Deriv1/te_deriv1_scf.c

src/bin/cints/Default_Deriv1/te_deriv1_scf.h

src/bin/cints/Default_Deriv1/te_deriv1_scf_thread.c

src/bin/cints/Default_Deriv1/te_deriv1_scf_thread_symm.c

src/bin/cints/Default_Deriv2

src/bin/cints/Default_Deriv2/deriv2.c

src/bin/cints/Default_Deriv2/enuc_deriv2.c

src/bin/cints/Default_Deriv2/enuc_deriv2.h

src/bin/cints/Default_Deriv2/oe_deriv2.c

src/bin/cints/Default_Deriv2/oe_deriv2.h

src/bin/cints/Default_Deriv2/oe_deriv2_osrr.c

src/bin/cints/Default_Deriv2/oe_deriv2_osrr.h

src/bin/cints/Default_Deriv2/symmetrize.c

src/bin/cints/Default_Deriv2/symmetrize.h

src/bin/cints/Default_Deriv2/te_deriv2_scf.c

src/bin/cints/Default_Deriv2/te_deriv2_scf.h

src/bin/cints/Default_Deriv2/te_deriv2_scf_symm.c

src/bin/cints/Default_Ints

src/bin/cints/Default_Ints/oe_ints.c

src/bin/cints/Default_Ints/oe_ints.h

src/bin/cints/Default_Ints/oe_osrr.c

src/bin/cints/Default_Ints/oe_osrr.h

src/bin/cints/Default_Ints/te_ints.c

src/bin/cints/Default_Ints/te_ints.h

src/bin/cints/Documentation

src/bin/cints/Documentation/commandline.html

src/bin/cints/Documentation/compile.html

src/bin/cints/Documentation/description.html

src/bin/cints/Documentation/examples.html

src/bin/cints/Documentation/home.html

src/bin/cints/Documentation/keywords.html

src/bin/cints/Documentation/references.html

src/bin/cints/Documentation/toc.html

src/bin/cints/Fock

src/bin/cints/Fock/fock.c

src/bin/cints/Fock/fock.h

src/bin/cints/Fock/hash.c

src/bin/cints/Fock/hash.h

src/bin/cints/Fock/hf_fock.c

src/bin/cints/Fock/hf_fock.h

src/bin/cints/Fock/hf_fock_thread.c

src/bin/cints/Fock/scf_parsing.c

src/bin/cints/Fock/scf_parsing.h

src/bin/cints/MP2

src/bin/cints/MP2/mp2.c

src/bin/cints/MP2/mp2.h

src/bin/cints/MP2/rmp2_energy.c

src/bin/cints/MP2/rmp2_energy.h

src/bin/cints/MP2/rmp2_energy_thread.c

src/bin/cints/MP2R12

src/bin/cints/MP2R12/mp2r12.c

src/bin/cints/MP2R12/mp2r12.h

src/bin/cints/MP2R12/r12_quartet_data.c

src/bin/cints/MP2R12/r12_quartet_data.h

src/bin/cints/MP2R12/rmp2r12_energy.c

src/bin/cints/MP2R12/rmp2r12_energy.h

src/bin/cints/MP2R12/rmp2r12_energy_thread.c

src/bin/cints/Makefile.in

src/bin/cints/OEProp_Ints

src/bin/cints/OEProp_Ints/angmom_ints.c

src/bin/cints/OEProp_Ints/angmom_ints.h

src/bin/cints/OEProp_Ints/moment_deriv1.c

src/bin/cints/OEProp_Ints/moment_deriv1.h

src/bin/cints/OEProp_Ints/moment_ints.c

src/bin/cints/OEProp_Ints/moment_ints.h

src/bin/cints/OEProp_Ints/oeprop_ints.c

src/bin/cints/OEProp_Ints/oeprop_ints.h

src/bin/cints/R12_Ints

src/bin/cints/R12_Ints/r12_te_ints.c

src/bin/cints/R12_Ints/r12_te_ints.h

src/bin/cints/README

src/bin/cints/Tools

src/bin/cints/Tools/basisset.c

src/bin/cints/Tools/basisset.h

src/bin/cints/Tools/ccinfo.c

src/bin/cints/Tools/ccinfo.h

src/bin/cints/Tools/compute_scf_opdm.c

src/bin/cints/Tools/compute_scf_opdm.h

src/bin/cints/Tools/dcr.c

src/bin/cints/Tools/dcr.h

src/bin/cints/Tools/fjt.c

src/bin/cints/Tools/fjt.h

src/bin/cints/Tools/gto.c

src/bin/cints/Tools/gto.h

src/bin/cints/Tools/int_fjt.c

src/bin/cints/Tools/int_fjt.h

src/bin/cints/Tools/iwl_tebuf.c

src/bin/cints/Tools/iwl_tebuf.h

src/bin/cints/Tools/moinfo.c

src/bin/cints/Tools/moinfo.h

src/bin/cints/Tools/moinfo_corr.c

src/bin/cints/Tools/moinfo_corr.h

src/bin/cints/Tools/molecule.c

src/bin/cints/Tools/molecule.h

src/bin/cints/Tools/norm_quartet.c

src/bin/cints/Tools/norm_quartet.h

src/bin/cints/Tools/prints.c

src/bin/cints/Tools/prints.h

src/bin/cints/Tools/quartet_data.c

src/bin/cints/Tools/quartet_data.h

src/bin/cints/Tools/quartet_permutations.c

src/bin/cints/Tools/quartet_permutations.h

src/bin/cints/Tools/rad_extent.c

src/bin/cints/Tools/rad_extent.h

src/bin/cints/Tools/read_gen_opdm.c

src/bin/cints/Tools/read_gen_opdm.h

src/bin/cints/Tools/read_scf_occ_evec.c

src/bin/cints/Tools/read_scf_occ_evec.h

src/bin/cints/Tools/read_scf_opdm.c

src/bin/cints/Tools/read_scf_opdm.h

src/bin/cints/Tools/schwartz.c

src/bin/cints/Tools/schwartz.h

src/bin/cints/Tools/shell_block_matrix.c

src/bin/cints/Tools/shell_block_matrix.h

src/bin/cints/Tools/shell_pairs.c

src/bin/cints/Tools/shell_pairs.h

src/bin/cints/Tools/small_fns.c

src/bin/cints/Tools/small_fns.h

src/bin/cints/Tools/symm.c

src/bin/cints/Tools/symm.h

src/bin/cints/Tools/taylor_fm_eval.c

src/bin/cints/Tools/taylor_fm_eval.h

src/bin/cints/Tools/transform.c

src/bin/cints/Tools/transform.h

src/bin/cints/Tools/transmat.c

src/bin/cints/Tools/transmat.h

src/bin/cints/check_max_am.c

src/bin/cints/cints.1

src/bin/cints/cints.html

src/bin/cints/data_structs.h

src/bin/cints/defines.h

src/bin/cints/global.h

src/bin/cints/gprgid.c

src/bin/cints/init_globals.c

src/bin/cints/main.c

src/bin/cints/parsing.c

src/bin/cints/parsing.h

src/bin/cints/static.h

src/bin/cis

src/bin/cis/Fab.c

src/bin/cis/Fij.c

src/bin/cis/Fkc.c

src/bin/cis/Local.h

src/bin/cis/MOInfo.h

src/bin/cis/Makefile.in

src/bin/cis/Params.h

src/bin/cis/U.c

src/bin/cis/Z.c

src/bin/cis/amp_write.c

src/bin/cis/build_A.c

src/bin/cis/cache.c

src/bin/cis/cis.c

src/bin/cis/d_corr.c

src/bin/cis/david.c

src/bin/cis/denom.c

src/bin/cis/diag.c

src/bin/cis/get_moinfo.c

src/bin/cis/get_params.c

src/bin/cis/globals.h

src/bin/cis/lmp2.c

src/bin/cis/local.c

src/bin/cis/mp2.c

src/bin/cis/v.c

src/bin/clag

src/bin/clag/Makefile.in

src/bin/clag/ci_energy.c

src/bin/clag/clag.1

src/bin/clag/clag.c

src/bin/clag/clag.h

src/bin/clag/lagcalc.c

src/bin/cphf

src/bin/cphf/Makefile.in

src/bin/cphf/build_dipder.c

src/bin/cphf/build_hessian.c

src/bin/cphf/cphf.c

src/bin/cphf/cphf_F.c

src/bin/cphf/cphf_X.c

src/bin/cphf/globals.h

src/bin/cphf/mohess.c

src/bin/cphf/out_of_core.c

src/bin/cphf/polarize.c

src/bin/cphf/setup.c

src/bin/cphf/vibration.c

src/bin/cscf

src/bin/cscf/Makefile.in

src/bin/cscf/check_rot.c

src/bin/cscf/cleanup.c

src/bin/cscf/cmatsplit.c

src/bin/cscf/common.h

src/bin/cscf/cscf.1

src/bin/cscf/cscf.c

src/bin/cscf/dft_inputs.c

src/bin/cscf/diis.c

src/bin/cscf/diis2_uhf.c

src/bin/cscf/dmat.c

src/bin/cscf/dmat_2.c

src/bin/cscf/dmatuhf.c

src/bin/cscf/ecalc.c

src/bin/cscf/errchk.c

src/bin/cscf/findit.c

src/bin/cscf/findit_uhf.c

src/bin/cscf/form_vec.c

src/bin/cscf/formg2.c

src/bin/cscf/formg_direct.c

src/bin/cscf/formgc.c

src/bin/cscf/formgo.c

src/bin/cscf/gprgid.c

src/bin/cscf/guess.c

src/bin/cscf/includes.h

src/bin/cscf/init_scf.c

src/bin/cscf/init_uhf.c

src/bin/cscf/occ_fun.c

src/bin/cscf/orb_mix.c

src/bin/cscf/packit_c.c

src/bin/cscf/packit_o.c

src/bin/cscf/phases.c

src/bin/cscf/rdone.c

src/bin/cscf/rdtwo.c

src/bin/cscf/rotate_vector.c

src/bin/cscf/scf_input.c

src/bin/cscf/scf_iter.c

src/bin/cscf/scf_iter_2.c

src/bin/cscf/schmit.c

src/bin/cscf/schmit_uhf.c

src/bin/cscf/sdot.c

src/bin/cscf/shalf.c

src/bin/cscf/sortev.c

src/bin/cscf/uhf_iter.c

src/bin/cusp

src/bin/cusp/Makefile.in

src/bin/cusp/cache.c

src/bin/cusp/cusp.c

src/bin/cusp/delta.c

src/bin/cusp/local.c

src/bin/cusp/phi.c

src/bin/dboc

src/bin/dboc/Makefile.in

src/bin/dboc/dboc.1

src/bin/dboc/dboc.cc

src/bin/dboc/defines.h

src/bin/dboc/float.h

src/bin/dboc/geom.cc

src/bin/dboc/linalg.cc

src/bin/dboc/linalg.h

src/bin/dboc/lu_decom.cc

src/bin/dboc/mo_overlap.cc

src/bin/dboc/mo_overlap.h

src/bin/dboc/moinfo.cc

src/bin/dboc/moinfo.h

src/bin/dboc/molecule.h

src/bin/dboc/overlap.cc

src/bin/dboc/params.h

src/bin/dboc/print.cc

src/bin/dboc/rccsd.cc

src/bin/dboc/rci.cc

src/bin/dboc/rhf.cc

src/bin/dboc/rhfwfn.h

src/bin/dboc/roci.cc

src/bin/dboc/rohf.cc

src/bin/dboc/uhf.cc

src/bin/detcas

src/bin/detcas/Makefile.in

src/bin/detcas/calcinfo.h

src/bin/detcas/cleanup.c

src/bin/detcas/datafiles

src/bin/detcas/datafiles/file14.c2h4.diis_1

src/bin/detcas/datafiles/file14.c2h4.diis_2

src/bin/detcas/datafiles/file14.c2h4.reset

src/bin/detcas/datafiles/file14.c2h4.yy

src/bin/detcas/datafiles/file14.h2o.dz

src/bin/detcas/datafiles/file14.h2o.dz.diis_2

src/bin/detcas/datafiles/file14.h2o.dz.reset

src/bin/detcas/datafiles/file14.h2o.dz.yy

src/bin/detcas/datafiles/file14.h2o.sto

src/bin/detcas/datafiles/file14.h2o.sto.reset

src/bin/detcas/datafiles/input.c2h4

src/bin/detcas/datafiles/input.h2o.dz

src/bin/detcas/datafiles/input.h2o.sto

src/bin/detcas/detcas.1

src/bin/detcas/detcas.cc

src/bin/detcas/diis.c

src/bin/detcas/f_act.c

src/bin/detcas/get_mo_info.c

src/bin/detcas/globaldefs.h

src/bin/detcas/globals.h

src/bin/detcas/gradient.c

src/bin/detcas/hessian.c

src/bin/detcas/indpairs.cc

src/bin/detcas/indpairs.h

src/bin/detcas/ints.c

src/bin/detcas/outline.tex

src/bin/detcas/params.c

src/bin/detcas/params.h

src/bin/detcas/read_dens.c

src/bin/detcas/read_lag.c

src/bin/detcas/ref_orbs.c

src/bin/detcas/rotate_orbs.c

src/bin/detcas/setup_io.c

src/bin/detcas/setup_io.h

src/bin/detcas/step.c

src/bin/detcas/thetas.c

src/bin/detcasman

src/bin/detcasman/Makefile.in

src/bin/detcasman/detcasman.1

src/bin/detcasman/detcasman.c

src/bin/detcasman/globals.h

src/bin/detcasman/setup_io.c

src/bin/detcasman/setup_io.h

src/bin/detci

src/bin/detci/Makefile.in

src/bin/detci/TODO

src/bin/detci/b2brepl.c

src/bin/detci/calc_d.c

src/bin/detci/calc_hd_block.c

src/bin/detci/check_energy.c

src/bin/detci/ci_tol.h

src/bin/detci/civect.cc

src/bin/detci/civect.h

src/bin/detci/datafiles

src/bin/detci/datafiles/fciplot

src/bin/detci/datafiles/h2o.dz.fci0.out

src/bin/detci/datafiles/h2o.dz.fci2.out

src/bin/detci/datafiles/h2o.dz.input

src/bin/detci/datafiles/h2o.sto.c1.input

src/bin/detci/datafiles/h2o.sto.input

src/bin/detci/datafiles/h2o.sto.out

src/bin/detci/datafiles/ne.dz-fci.input

src/bin/detci/datafiles/ne.dz-fci.output

src/bin/detci/datafiles/ne.input

src/bin/detci/datafiles/t1.dat

src/bin/detci/datafiles/t2.dat

src/bin/detci/datafiles/timings

src/bin/detci/detci.1

src/bin/detci/detci.cc

src/bin/detci/eigsort2.c

src/bin/detci/form_ov.c

src/bin/detci/genci.cc

src/bin/detci/genci.h

src/bin/detci/gencic.c

src/bin/detci/get_mo_info.c

src/bin/detci/globals.h

src/bin/detci/gprgid.c

src/bin/detci/graphset.cc

src/bin/detci/h0block.c

src/bin/detci/import_vector.c

src/bin/detci/ints.c

src/bin/detci/misc.c

src/bin/detci/mitrush_iter.cc

src/bin/detci/mpn.cc

src/bin/detci/odometer.cc

src/bin/detci/odometer.h

src/bin/detci/og_addr.c

src/bin/detci/oldcode

src/bin/detci/oldcode/block_xy.c

src/bin/detci/oldcode/h0block_ols_upd.c

src/bin/detci/oldcode/mitrush_update.cc

src/bin/detci/oldcode/olsen_update.cc

src/bin/detci/oldcode/s3_block_vect.c

src/bin/detci/oldcode/s3_vector.c

src/bin/detci/oldcode/sigma.cc.last

src/bin/detci/oldcode/symmetrize.cc

src/bin/detci/olsengraph.cc

src/bin/detci/olsenupdt.c

src/bin/detci/opdm.cc

src/bin/detci/params.cc

src/bin/detci/printing.c

src/bin/detci/s1.c

src/bin/detci/s1v.c

src/bin/detci/s2.c

src/bin/detci/s2v.c

src/bin/detci/s3.c

src/bin/detci/s3_block_bz.c

src/bin/detci/s3v.c

src/bin/detci/sem.cc

src/bin/detci/sem_test.c

src/bin/detci/set_ciblks.c

src/bin/detci/sigma.cc

src/bin/detci/slater.c

src/bin/detci/slaterd.cc

src/bin/detci/slaterd.h

src/bin/detci/ssq.c

src/bin/detci/stringlist.c

src/bin/detci/structs.h

src/bin/detci/time.c

src/bin/detci/tpdm.cc

src/bin/detci/tpool.c

src/bin/detci/tpool.h

src/bin/detci/vector.c

src/bin/extrema

src/bin/extrema/Coord_Base

src/bin/extrema/Coord_Base/coord_base.cc

src/bin/extrema/Coord_Base/coord_base.h

src/bin/extrema/Coord_Base/coord_base_carts.cc

src/bin/extrema/Coord_Base/coord_base_io.cc

src/bin/extrema/Deloc

src/bin/extrema/Deloc/bondl.h

src/bin/extrema/Deloc/deloc.cc

src/bin/extrema/Deloc/deloc.h

src/bin/extrema/Deloc/deloc_symm.cc

src/bin/extrema/Doxyfile

src/bin/extrema/Internals

src/bin/extrema/Internals/internals.cc

src/bin/extrema/Internals/internals.h

src/bin/extrema/Internals/internals_B.cc

src/bin/extrema/Internals/simple.h

src/bin/extrema/Makefile.in

src/bin/extrema/Math_Tools

src/bin/extrema/Math_Tools/char_table.cc

src/bin/extrema/Math_Tools/math_tools.cc

src/bin/extrema/Math_Tools/math_tools.h

src/bin/extrema/Math_Tools/symmetry.cc

src/bin/extrema/README

src/bin/extrema/Zmat

src/bin/extrema/Zmat/zmat.cc

src/bin/extrema/Zmat/zmat.h

src/bin/extrema/Zmat/zmat_transform.cc

src/bin/extrema/defines.h

src/bin/extrema/extrema.cc

src/bin/extrema/extrema.h

src/bin/extrema/inline.h

src/bin/extrema/small_functions.cc

src/bin/geom

src/bin/geom/Makefile.in

src/bin/geom/file11.dat

src/bin/geom/geom.1

src/bin/geom/geom.c

src/bin/geom/geom.ok

src/bin/geom/gprgid.c

src/bin/geom/read11.c

src/bin/geom/read_geom.c

src/bin/input

src/bin/input/Makefile.in

src/bin/input/atom_num.c

src/bin/input/build_cart2pureang.c

src/bin/input/build_so_classes.c

src/bin/input/build_transmat.c

src/bin/input/build_usotao.c

src/bin/input/count_uniques.c

src/bin/input/defines.h

src/bin/input/find_symmetry.c

src/bin/input/float.h

src/bin/input/freeze_orbs.c

src/bin/input/functions.c

src/bin/input/global.h

src/bin/input/globals.c

src/bin/input/gto.c

src/bin/input/init_elem_names.c

src/bin/input/input.1

src/bin/input/input.c

src/bin/input/input.h

src/bin/input/io.c

src/bin/input/linalg.c

src/bin/input/linalg.h

src/bin/input/oe_osrr.c

src/bin/input/oe_osrr_float.c

src/bin/input/oldcalc.c

src/bin/input/overlap.c

src/bin/input/overlap_float.c

src/bin/input/parsing.c

src/bin/input/projection.c

src/bin/input/read_basis.c

src/bin/input/read_cart.c

src/bin/input/read_charges.c

src/bin/input/read_chkpt.c

src/bin/input/read_geomdat.c

src/bin/input/read_zmat.c

src/bin/input/reorient.c

src/bin/input/sym_operations.c

src/bin/input/write_scf_to_chkpt.c

src/bin/input/write_to_chkpt.c

src/bin/localize

src/bin/localize/Makefile.in

src/bin/localize/local.c

src/bin/mocube

src/bin/mocube/Makefile.in

src/bin/mocube/delta.c

src/bin/mocube/mocube.1

src/bin/mocube/mocube.c

src/bin/mocube/mocube.h

src/bin/mocube/phi.c

src/bin/mp2

src/bin/mp2/Makefile.in

src/bin/mp2/cache.c

src/bin/mp2/energy.c

src/bin/mp2/get_moinfo.c

src/bin/mp2/get_params.c

src/bin/mp2/globals.h

src/bin/mp2/moinfo.h

src/bin/mp2/mp2.1

src/bin/mp2/mp2.c

src/bin/mp2/opdm.c

src/bin/mp2/params.h

src/bin/mp2/priority.c

src/bin/mp2r12

src/bin/mp2r12/MOInfo.h

src/bin/mp2r12/Makefile.in

src/bin/mp2r12/Params.h

src/bin/mp2r12/defines.h

src/bin/mp2r12/globals.h

src/bin/mp2r12/gprgid.c

src/bin/mp2r12/mp2r12.1

src/bin/mp2r12/mp2r12.c

src/bin/mp2r12/mp2r12_energy.c

src/bin/mvo

src/bin/mvo/MOInfo.h

src/bin/mvo/Makefile.in

src/bin/mvo/form_fock_full.c

src/bin/mvo/get_canonical.c

src/bin/mvo/get_mp2nos.c

src/bin/mvo/globals.h

src/bin/mvo/gprgid.c

src/bin/mvo/mvo.c

src/bin/mvo/params.h

src/bin/mvo/transform.c

src/bin/oeprop

src/bin/oeprop/Makefile.in

src/bin/oeprop/compute_density.c

src/bin/oeprop/connectivity.c

src/bin/oeprop/get_nmo.c

src/bin/oeprop/globals.h

src/bin/oeprop/grid.c

src/bin/oeprop/grid_dens_2d.c

src/bin/oeprop/grid_dens_3d.c

src/bin/oeprop/grid_mo.c

src/bin/oeprop/grid_oeprop.c

src/bin/oeprop/grid_unitvec.c

src/bin/oeprop/includes.h

src/bin/oeprop/initialize.c

src/bin/oeprop/main.c

src/bin/oeprop/misc.c

src/bin/oeprop/mprefxyz.c

src/bin/oeprop/oeprop.1

src/bin/oeprop/oeprop.c

src/bin/oeprop/overlap.c

src/bin/oeprop/parsing.c

src/bin/oeprop/populate.c

src/bin/oeprop/print.c

src/bin/oeprop/print_grid.c

src/bin/oeprop/prototypes.h

src/bin/oeprop/read_basset.c

src/bin/oeprop/read_density.c

src/bin/oeprop/recursion.c

src/bin/optking

src/bin/optking/Makefile.in

src/bin/optking/bend.h

src/bin/optking/bond_lengths.h

src/bin/optking/cartesians.cc

src/bin/optking/cartesians.h

src/bin/optking/char_table.c

src/bin/optking/compute_B.cc

src/bin/optking/compute_G.cc

src/bin/optking/compute_H.cc

src/bin/optking/compute_q.cc

src/bin/optking/delocalize.cc

src/bin/optking/disp_user.cc

src/bin/optking/empirical_H.cc

src/bin/optking/energy_save.cc

src/bin/optking/freq_grad.cc

src/bin/optking/get_optinfo.c

src/bin/optking/get_syminfo.cc

src/bin/optking/grad_energy.cc

src/bin/optking/grad_save.cc

src/bin/optking/internals.cc

src/bin/optking/internals.h

src/bin/optking/irrep.cc

src/bin/optking/lin_bend.h

src/bin/optking/make_disp.cc

src/bin/optking/misc.c

src/bin/optking/new_geom.cc

src/bin/optking/opt.cc

src/bin/optking/opt.h

src/bin/optking/opt_energies.cc

src/bin/optking/opt_step.cc

src/bin/optking/optking.1

src/bin/optking/optking.txt

src/bin/optking/out_of_plane.h

src/bin/optking/print_zmat.cc

src/bin/optking/salc.cc

src/bin/optking/salc.h

src/bin/optking/stretch.h

src/bin/optking/torsion.h

src/bin/optking/zmat_to_intco.c

src/bin/optking/zval_to_symbol.c

src/bin/psi3

src/bin/psi3/Makefile.in

src/bin/psi3/gprgid.c

src/bin/psi3/parse_var.c

src/bin/psi3/psi3.1

src/bin/psi3/psi3.c

src/bin/psi3/runcmd.c

src/bin/psiclean

src/bin/psiclean/Makefile.in

src/bin/psiclean/psiclean.1

src/bin/psiclean/psiclean.c

src/bin/response

src/bin/response/MOInfo.h

src/bin/response/Makefile.in

src/bin/response/Params.h

src/bin/response/build_A_RHF.c

src/bin/response/build_A_ROHF.c

src/bin/response/build_A_UHF.c

src/bin/response/build_B_RHF.c

src/bin/response/cache.c

src/bin/response/get_moinfo.c

src/bin/response/get_params.c

src/bin/response/globals.h

src/bin/response/invert_RPA_RHF.c

src/bin/response/response.c

src/bin/response/trans_mu.c

src/bin/stable

src/bin/stable/MOInfo.h

src/bin/stable/Makefile.in

src/bin/stable/Params.h

src/bin/stable/build_A_RHF.c

src/bin/stable/build_A_ROHF.c

src/bin/stable/build_A_UHF.c

src/bin/stable/cache.c

src/bin/stable/diag_A_RHF.c

src/bin/stable/diag_A_ROHF.c

src/bin/stable/diag_A_UHF.c

src/bin/stable/follow_evec_UHF.c

src/bin/stable/get_moinfo.c

src/bin/stable/get_params.c

src/bin/stable/globals.h

src/bin/stable/print_evals.c

src/bin/stable/stable.1

src/bin/stable/stable.c

src/bin/transqt

src/bin/transqt/MOInfo.h

src/bin/transqt/Makefile.in

src/bin/transqt/Params.h

src/bin/transqt/backsort.c

src/bin/transqt/backsort.h

src/bin/transqt/cleanup.c

src/bin/transqt/frozen_core.c

src/bin/transqt/globals.h

src/bin/transqt/gprgid.c

src/bin/transqt/transform_one.c

src/bin/transqt/transform_two.c

src/bin/transqt/transform_two_backtr_uhf.c

src/bin/transqt/transform_two_mp2.c

src/bin/transqt/transform_two_mp2r12a_gr.c

src/bin/transqt/transform_two_mp2r12a_t.c

src/bin/transqt/transform_two_uhf.c

src/bin/transqt/transqt.1

src/bin/transqt/transqt.c

src/bin/transqt/yoshimine.c

src/bin/transqt/yoshimine.h

src/lib

src/lib/MakeRules.in

src/lib/MakeVars.in

src/lib/Makefile.in

src/lib/libbasis

src/lib/libbasis/Makefile.in

src/lib/libbasis/basisset.cc

src/lib/libbasis/basisset.h

src/lib/libbasis/combinate.cc

src/lib/libbasis/combinate.h

src/lib/libbasis/gnorm.cc

src/lib/libbasis/gnorm.h

src/lib/libbasis/osrecur.cc

src/lib/libbasis/osrecur.h

src/lib/libbasis/overlap.cc

src/lib/libbasis/overlap.h

src/lib/libbasis/rotation.cc

src/lib/libbasis/rotation.h

src/lib/libbasis/shell.cc

src/lib/libbasis/shell.h

src/lib/libchkpt

src/lib/libchkpt/Makefile.in

src/lib/libchkpt/NAME-LIST

src/lib/libchkpt/am2canon_shell_order.c

src/lib/libchkpt/atom_dummy.c

src/lib/libchkpt/atom_pos.c

src/lib/libchkpt/cartrep.c

src/lib/libchkpt/ccvecs.c

src/lib/libchkpt/chkpt.h

src/lib/libchkpt/close.c

src/lib/libchkpt/clsdpi.c

src/lib/libchkpt/contr.c

src/lib/libchkpt/contr_full.c

src/lib/libchkpt/disp.c

src/lib/libchkpt/ecorr.c

src/lib/libchkpt/efzc.c

src/lib/libchkpt/enuc.c

src/lib/libchkpt/eref.c

src/lib/libchkpt/escf.c

src/lib/libchkpt/etot.c

src/lib/libchkpt/evals.c

src/lib/libchkpt/exps.c

src/lib/libchkpt/felement.c

src/lib/libchkpt/fgeom.c

src/lib/libchkpt/frzcpi.c

src/lib/libchkpt/frzvpi.c

src/lib/libchkpt/geom.c

src/lib/libchkpt/grad.c

src/lib/libchkpt/ict.c

src/lib/libchkpt/init.c

src/lib/libchkpt/iopen.c

src/lib/libchkpt/irr_labs.c

src/lib/libchkpt/keyword.c

src/lib/libchkpt/label.c

src/lib/libchkpt/lagr.c

src/lib/libchkpt/max_am.c

src/lib/libchkpt/nallatom.c

src/lib/libchkpt/nao.c

src/lib/libchkpt/natom.c

src/lib/libchkpt/ncalcs.c

src/lib/libchkpt/nfzc.c

src/lib/libchkpt/nfzv.c

src/lib/libchkpt/nirreps.c

src/lib/libchkpt/nmo.c

src/lib/libchkpt/nprim.c

src/lib/libchkpt/nshell.c

src/lib/libchkpt/nso.c

src/lib/libchkpt/nsymhf.c

src/lib/libchkpt/num_unique_atom.c

src/lib/libchkpt/num_unique_shell.c

src/lib/libchkpt/openpi.c

src/lib/libchkpt/orbspi.c

src/lib/libchkpt/phase_check.c

src/lib/libchkpt/prefix.c

src/lib/libchkpt/ref.c

src/lib/libchkpt/rottype.c

src/lib/libchkpt/rref.c

src/lib/libchkpt/scf.c

src/lib/libchkpt/shell_transm.c

src/lib/libchkpt/shells_per_am.c

src/lib/libchkpt/sloc.c

src/lib/libchkpt/sloc_new.c

src/lib/libchkpt/snuc.c

src/lib/libchkpt/snumg.c

src/lib/libchkpt/sopi.c

src/lib/libchkpt/sprim.c

src/lib/libchkpt/stype.c

src/lib/libchkpt/sym_label.c

src/lib/libchkpt/symoper.c

src/lib/libchkpt/ua2a.c

src/lib/libchkpt/us2s.c

src/lib/libchkpt/usotao.c

src/lib/libchkpt/usotbf.c

src/lib/libchkpt/zmat.c

src/lib/libchkpt/zvals.c

src/lib/libciomr

src/lib/libciomr/Makefile.in

src/lib/libciomr/add_arr.c

src/lib/libciomr/add_mat.c

src/lib/libciomr/balance.c

src/lib/libciomr/block_alloc.c

src/lib/libciomr/block_matrix.c

src/lib/libciomr/common.h

src/lib/libciomr/dot.c

src/lib/libciomr/eigout.c

src/lib/libciomr/eigsort.c

src/lib/libciomr/eivout.c

src/lib/libciomr/errors.c

src/lib/libciomr/ffile.c

src/lib/libciomr/flen.c

src/lib/libciomr/flin.c

src/lib/libciomr/fndcor.c

src/lib/libciomr/get_file_info.c

src/lib/libciomr/get_file_ptr.c

src/lib/libciomr/get_param.c

src/lib/libciomr/hess_elim.c

src/lib/libciomr/i2sec.c

src/lib/libciomr/includes.h

src/lib/libciomr/init_array.c

src/lib/libciomr/init_matrix.c

src/lib/libciomr/init_ptrs.c

src/lib/libciomr/int_array.c

src/lib/libciomr/int_pac.c

src/lib/libciomr/io_getline.c

src/lib/libciomr/io_locate.c

src/lib/libciomr/iomrparam.h.in

src/lib/libciomr/ioopen.c

src/lib/libciomr/libciomr.h

src/lib/libciomr/libciomr.txt

src/lib/libciomr/long_int_array.c

src/lib/libciomr/lubksb.c

src/lib/libciomr/ludcmp.c

src/lib/libciomr/mmult.c

src/lib/libciomr/mtest.c

src/lib/libciomr/mxmb.c

src/lib/libciomr/mxmbol.c

src/lib/libciomr/old_code

src/lib/libciomr/old_inp.c

src/lib/libciomr/pointers.h

src/lib/libciomr/print_array.c

src/lib/libciomr/print_mat.c

src/lib/libciomr/psi_start.c

src/lib/libciomr/psi_stop.c

src/lib/libciomr/r_async.c

src/lib/libciomr/ram.c

src/lib/libciomr/rclose.c

src/lib/libciomr/resource.c

src/lib/libciomr/rfile.c

src/lib/libciomr/rgetsa.c

src/lib/libciomr/rread.c

src/lib/libciomr/rsetsa.c

src/lib/libciomr/rsp.c

src/lib/libciomr/rwrit.c

src/lib/libciomr/s_async.c

src/lib/libciomr/sec2i.c

src/lib/libciomr/sequential.c

src/lib/libciomr/sortc.c

src/lib/libciomr/sorto.c

src/lib/libciomr/sq_rsp.c

src/lib/libciomr/sq_to_tri.c

src/lib/libciomr/sread.c

src/lib/libciomr/srew.c

src/lib/libciomr/structs.h

src/lib/libciomr/swrit.c

src/lib/libciomr/testc.c

src/lib/libciomr/tqli.c

src/lib/libciomr/tred2.c

src/lib/libciomr/tri_to_sq.c

src/lib/libciomr/tstart.c

src/lib/libciomr/types.h

src/lib/libciomr/wreadw.c

src/lib/libciomr/wwritw.c

src/lib/libciomr/zero.c

src/lib/libderiv

src/lib/libderiv/MakeVars.in

src/lib/libderiv/Makefile.compiler

src/lib/libderiv/Makefile.in

src/lib/libderiv/Makefile.libderiv

src/lib/libderiv/README

src/lib/libderiv/build_libderiv.c

src/lib/libderiv/build_libderiv.h

src/lib/libderiv/emit_d1hrr_build.c

src/lib/libderiv/emit_d1hrr_build_macro.c

src/lib/libderiv/emit_deriv12_managers.c

src/lib/libderiv/emit_deriv1_managers.c

src/lib/libderiv/emit_deriv_build.c

src/lib/libderiv/emit_deriv_build_macro.c

src/lib/libderiv/libderiv_config.h.in

src/lib/libderiv/mem_man.c

src/lib/libderiv/mem_man.h

src/lib/libdpd

src/lib/libdpd/4mat_irrep_print.c

src/lib/libdpd/Makefile.in

src/lib/libdpd/TODO

src/lib/libdpd/block_matrix.c

src/lib/libdpd/buf4_axpbycz.c

src/lib/libdpd/buf4_axpy.c

src/lib/libdpd/buf4_close.c

src/lib/libdpd/buf4_copy.c

src/lib/libdpd/buf4_dirprd.c

src/lib/libdpd/buf4_dot.c

src/lib/libdpd/buf4_dot_self.c

src/lib/libdpd/buf4_dump.c

src/lib/libdpd/buf4_init.c

src/lib/libdpd/buf4_mat_irrep_close.c

src/lib/libdpd/buf4_mat_irrep_close_block.c

src/lib/libdpd/buf4_mat_irrep_init.c

src/lib/libdpd/buf4_mat_irrep_init_block.c

src/lib/libdpd/buf4_mat_irrep_rd.c

src/lib/libdpd/buf4_mat_irrep_rd_block.c

src/lib/libdpd/buf4_mat_irrep_row_close.c

src/lib/libdpd/buf4_mat_irrep_row_init.c

src/lib/libdpd/buf4_mat_irrep_row_rd.c

src/lib/libdpd/buf4_mat_irrep_row_wrt.c

src/lib/libdpd/buf4_mat_irrep_row_zero.c

src/lib/libdpd/buf4_mat_irrep_shift13.c

src/lib/libdpd/buf4_mat_irrep_shift31.c

src/lib/libdpd/buf4_mat_irrep_wrt.c

src/lib/libdpd/buf4_mat_irrep_wrt_block.c

src/lib/libdpd/buf4_print.c

src/lib/libdpd/buf4_scm.c

src/lib/libdpd/buf4_scmcopy.c

src/lib/libdpd/buf4_sort.c

src/lib/libdpd/buf4_sort_axpy.c

src/lib/libdpd/buf4_sort_ooc.c

src/lib/libdpd/buf4_symm.c

src/lib/libdpd/buf4_symm2.c

src/lib/libdpd/close.c

src/lib/libdpd/contract222.c

src/lib/libdpd/contract244.c

src/lib/libdpd/contract422.c

src/lib/libdpd/contract424.c

src/lib/libdpd/contract442.c

src/lib/libdpd/contract444.c

src/lib/libdpd/dot13.c

src/lib/libdpd/dot14.c

src/lib/libdpd/dot23.c

src/lib/libdpd/dot24.c

src/lib/libdpd/dpd.gbl

src/lib/libdpd/dpd.h

src/lib/libdpd/error.c

src/lib/libdpd/file2_axpbycz.c

src/lib/libdpd/file2_axpy.c

src/lib/libdpd/file2_cache.c

src/lib/libdpd/file2_close.c

src/lib/libdpd/file2_copy.c

src/lib/libdpd/file2_dirprd.c

src/lib/libdpd/file2_dot.c

src/lib/libdpd/file2_dot_self.c

src/lib/libdpd/file2_init.c

src/lib/libdpd/file2_mat_close.c

src/lib/libdpd/file2_mat_init.c

src/lib/libdpd/file2_mat_print.c

src/lib/libdpd/file2_mat_rd.c

src/lib/libdpd/file2_mat_wrt.c

src/lib/libdpd/file2_print.c

src/lib/libdpd/file2_scm.c

src/lib/libdpd/file2_trace.c

src/lib/libdpd/file4_cache.c

src/lib/libdpd/file4_close.c

src/lib/libdpd/file4_init.c

src/lib/libdpd/file4_init_nocache.c

src/lib/libdpd/file4_mat_irrep_close.c

src/lib/libdpd/file4_mat_irrep_init.c

src/lib/libdpd/file4_mat_irrep_rd.c

src/lib/libdpd/file4_mat_irrep_rd_block.c

src/lib/libdpd/file4_mat_irrep_row_close.c

src/lib/libdpd/file4_mat_irrep_row_init.c

src/lib/libdpd/file4_mat_irrep_row_rd.c

src/lib/libdpd/file4_mat_irrep_row_wrt.c

src/lib/libdpd/file4_mat_irrep_row_zero.c

src/lib/libdpd/file4_mat_irrep_wrt.c

src/lib/libdpd/file4_mat_irrep_wrt_block.c

src/lib/libdpd/file4_print.c

src/lib/libdpd/init.c

src/lib/libdpd/libdpd.html

src/lib/libdpd/libdpd.txt

src/lib/libdpd/memfree.c

src/lib/libdpd/set_default.c

src/lib/libdpd/trace42_13.c

src/lib/libdpd/trans4_close.c

src/lib/libdpd/trans4_init.c

src/lib/libdpd/trans4_mat_irrep_close.c

src/lib/libdpd/trans4_mat_irrep_init.c

src/lib/libdpd/trans4_mat_irrep_rd.c

src/lib/libdpd/trans4_mat_irrep_shift13.c

src/lib/libdpd/trans4_mat_irrep_shift31.c

src/lib/libdpd/trans4_mat_irrep_wrt.c

src/lib/libint

src/lib/libint/MakeVars.in

src/lib/libint/Makefile.compiler

src/lib/libint/Makefile.in

src/lib/libint/Makefile.libint

src/lib/libint/README

src/lib/libint/build_libint.c

src/lib/libint/build_libint.h

src/lib/libint/emit_hrr_build.c

src/lib/libint/emit_hrr_build_macro.c

src/lib/libint/emit_order.c

src/lib/libint/emit_vrr_build.c

src/lib/libint/emit_vrr_build_macro.c

src/lib/libint/libint_config.h.in

src/lib/libint/mem_man.c

src/lib/libint/mem_man.h

src/lib/libint/vrr_build.c

src/lib/libipv1

src/lib/libipv1/Makefile.in

src/lib/libipv1/ip_alloc.c

src/lib/libipv1/ip_alloc.gbl

src/lib/libipv1/ip_alloc.lcl

src/lib/libipv1/ip_cwk.c

src/lib/libipv1/ip_cwk.gbl

src/lib/libipv1/ip_cwk.lcl

src/lib/libipv1/ip_data.c

src/lib/libipv1/ip_data.gbl

src/lib/libipv1/ip_data.lcl

src/lib/libipv1/ip_error.c

src/lib/libipv1/ip_error.gbl

src/lib/libipv1/ip_error.h

src/lib/libipv1/ip_error.lcl

src/lib/libipv1/ip_global.h

src/lib/libipv1/ip_karray.c

src/lib/libipv1/ip_karray.gbl

src/lib/libipv1/ip_karray.lcl

src/lib/libipv1/ip_lib.h

src/lib/libipv1/ip_print.c

src/lib/libipv1/ip_print.gbl

src/lib/libipv1/ip_print.lcl

src/lib/libipv1/ip_read.c

src/lib/libipv1/ip_read.gbl

src/lib/libipv1/ip_read.lcl

src/lib/libipv1/ip_types.h

src/lib/libipv1/libipv1.txt

src/lib/libipv1/parse.y

src/lib/libipv1/scan.gbl

src/lib/libipv1/scan.l

src/lib/libipv1/scan.lcl

src/lib/libipv1/tmpl.h

src/lib/libipv1/y.tab.gbl

src/lib/libipv1/y.tab.lcl

src/lib/libiwl

src/lib/libiwl/Makefile.in

src/lib/libiwl/README

src/lib/libiwl/buf_close.c

src/lib/libiwl/buf_fetch.c

src/lib/libiwl/buf_flush.c

src/lib/libiwl/buf_init.c

src/lib/libiwl/buf_put.c

src/lib/libiwl/buf_rd.c

src/lib/libiwl/buf_rd_all.c

src/lib/libiwl/buf_rd_all_act.c

src/lib/libiwl/buf_rd_all_mp2r12a.c

src/lib/libiwl/buf_rd_arr.c

src/lib/libiwl/buf_rd_arr2.c

src/lib/libiwl/buf_toend.c

src/lib/libiwl/buf_wrt.c

src/lib/libiwl/buf_wrt_all.c

src/lib/libiwl/buf_wrt_arr.c

src/lib/libiwl/buf_wrt_arr2.c

src/lib/libiwl/buf_wrt_arr_SI.c

src/lib/libiwl/buf_wrt_arr_SI_nocut.c

src/lib/libiwl/buf_wrt_mat.c

src/lib/libiwl/buf_wrt_mp2.c

src/lib/libiwl/buf_wrt_mp2r12a.c

src/lib/libiwl/buf_wrt_val.c

src/lib/libiwl/buf_wrt_val_SI.c

src/lib/libiwl/iwl.h

src/lib/libiwl/libiwl.txt

src/lib/libiwl/rdone.c

src/lib/libiwl/rdtwo.c

src/lib/libiwl/sortbuf.c

src/lib/libiwl/wrtone.c

src/lib/libiwl/wrttwo.c

src/lib/libpsio

src/lib/libpsio/Makefile.in

src/lib/libpsio/close.c

src/lib/libpsio/done.c

src/lib/libpsio/error.c

src/lib/libpsio/get_address.c

src/lib/libpsio/get_entry_end.c

src/lib/libpsio/get_filename.c

src/lib/libpsio/get_global_address.c

src/lib/libpsio/get_length.c

src/lib/libpsio/get_numvols.c

src/lib/libpsio/get_volpath.c

src/lib/libpsio/init.c

src/lib/libpsio/libpsio.html

src/lib/libpsio/open.c

src/lib/libpsio/open_check.c

src/lib/libpsio/psio.gbl

src/lib/libpsio/psio.h

src/lib/libpsio/psiotest.c

src/lib/libpsio/read.c

src/lib/libpsio/read_block.c

src/lib/libpsio/read_entry.c

src/lib/libpsio/rw.c

src/lib/libpsio/tocclean.c

src/lib/libpsio/tocdel.c

src/lib/libpsio/toclast.c

src/lib/libpsio/toclen.c

src/lib/libpsio/tocprint.c

src/lib/libpsio/tocread.c

src/lib/libpsio/tocscan.c

src/lib/libpsio/tocwrite.c

src/lib/libpsio/volseek.c

src/lib/libpsio/write.c

src/lib/libpsio/write_block.c

src/lib/libpsio/write_entry.c

src/lib/libqt

src/lib/libqt/Makefile.in

src/lib/libqt/blas_intfc.c

src/lib/libqt/david.c

src/lib/libqt/dirprd_block.c

src/lib/libqt/dot_block.c

src/lib/libqt/eri.c

src/lib/libqt/fill_sym_matrix.c

src/lib/libqt/filter.c

src/lib/libqt/get_frzpi.c

src/lib/libqt/invert.c

src/lib/libqt/lapack_intfc.c

src/lib/libqt/libqt.txt

src/lib/libqt/mat_in.c

src/lib/libqt/mat_print.c

src/lib/libqt/newmm_rking.c

src/lib/libqt/normalize.c

src/lib/libqt/pople.c

src/lib/libqt/probabil.c

src/lib/libqt/qt.h

src/lib/libqt/ras_set.c

src/lib/libqt/reorder_qt.c

src/lib/libqt/rootfind.c

src/lib/libqt/schmidt.c

src/lib/libqt/schmidt_add.c

src/lib/libqt/slaterdset.c

src/lib/libqt/slaterdset.h

src/lib/libqt/solve_pep.c

src/lib/libqt/sort.c

src/lib/libqt/timer.c

src/lib/libr12

src/lib/libr12/MakeVars.in

src/lib/libr12/Makefile.compiler

src/lib/libr12/Makefile.in

src/lib/libr12/Makefile.libr12

src/lib/libr12/README

src/lib/libr12/build_libr12.c

src/lib/libr12/build_libr12.h

src/lib/libr12/emit_gr_order.c

src/lib/libr12/emit_grt_order.c

src/lib/libr12/emit_hrr_t_build.c

src/lib/libr12/emit_vrr_r_build.c

src/lib/libr12/emit_vrr_t1_build.c

src/lib/libr12/emit_vrr_t2_build.c

src/lib/libr12/libr12_config.h.in

src/lib/libr12/mem_man.c

src/lib/libr12/mem_man.h

src/lib/libr12/r_vrr_build.c

src/lib/libr12/t1_vrr_build.c

src/lib/libr12/t2_vrr_build.c

src/util

src/util/MakeRules.in

src/util/MakeVars.in

src/util/Makefile.in

src/util/psi2molden

src/util/psi2molden/Makefile.in

src/util/psi2molden/psi2molden.c

src/util/tocprint

src/util/tocprint/Makefile.in

src/util/tocprint/cc2unit.c

src/util/tocprint/tocprint.1

src/util/tocprint/tocprint.c

tests

tests/Basis_Tests

tests/Basis_Tests/Benchmarks

tests/Basis_Tests/input.dat

tests/Basis_Tests/psi_test.pl

tests/Basis_Tests/standard.input

tests/INDEX

tests/MakeRules.in

tests/MakeVars.in

tests/Makefile.in

tests/casscf-sp

tests/casscf-sp/Makefile.in

tests/casscf-sp/casscf-sp.test.pl

tests/casscf-sp/file14.ref

tests/casscf-sp/input.dat

tests/casscf-sp/output.ref

tests/cc1

tests/cc1/Makefile.in

tests/cc1/cc1.test.pl

tests/cc1/file11.ref

tests/cc1/input.dat

tests/cc1/output.ref

tests/cc10

tests/cc10/Makefile.in

tests/cc10/cc10.test.pl

tests/cc10/input.dat

tests/cc10/output.ref

tests/cc11

tests/cc11/Makefile.in

tests/cc11/cc11.test.pl

tests/cc11/input.dat

tests/cc11/output.ref

tests/cc12

tests/cc12/Makefile.in

tests/cc12/cc12.test.pl

tests/cc12/input.dat

tests/cc12/output.ref

tests/cc13

tests/cc13/Makefile.in

tests/cc13/cc13.test.pl

tests/cc13/file11.ref

tests/cc13/input.dat

tests/cc13/output.ref

tests/cc14

tests/cc14/Makefile.in

tests/cc14/cc14.test.pl

tests/cc14/file11.ref

tests/cc14/input.dat

tests/cc14/output.ref

tests/cc15

tests/cc15/Makefile.in

tests/cc15/cc15.test.pl

tests/cc15/input.dat

tests/cc15/output.ref

tests/cc16

tests/cc16/Makefile.in

tests/cc16/cc16.test.pl

tests/cc16/input.dat

tests/cc16/output.ref

tests/cc17

tests/cc17/Makefile.in

tests/cc17/cc17.test.pl

tests/cc17/input.dat

tests/cc17/output.ref

tests/cc18

tests/cc18/Makefile.in

tests/cc18/cc18.test.pl

tests/cc18/input.dat

tests/cc18/output.ref

tests/cc19

tests/cc19/Makefile.in

tests/cc19/cc19.test.pl

tests/cc19/input.dat

tests/cc19/output.ref

tests/cc2

tests/cc2/Makefile.in

tests/cc2/cc2.test.pl

tests/cc2/file11.ref

tests/cc2/input.dat

tests/cc2/output.ref

tests/cc3

tests/cc3/Makefile.in

tests/cc3/cc3.test.pl

tests/cc3/file11.ref

tests/cc3/input.dat

tests/cc3/output.ref

tests/cc4

tests/cc4/Makefile.in

tests/cc4/cc4.test.pl

tests/cc4/input.dat

tests/cc4/output.ref

tests/cc5

tests/cc5/Makefile.in

tests/cc5/cc5.test.pl

tests/cc5/filesizes

tests/cc5/input.dat

tests/cc5/output.ref

tests/cc6

tests/cc6/Makefile.in

tests/cc6/cc6.test.pl

tests/cc6/input.dat

tests/cc6/output.ref

tests/cc7

tests/cc7/Makefile.in

tests/cc7/cc7.test.pl

tests/cc7/input.dat

tests/cc7/output.ref

tests/cc8

tests/cc8/Makefile.in

tests/cc8/cc8.test.pl

tests/cc8/input.dat

tests/cc8/output.ref

tests/cc9

tests/cc9/Makefile.in

tests/cc9/cc9.test.pl

tests/cc9/input.dat

tests/cc9/output.ref

tests/cis-sp

tests/cis-sp/Makefile.in

tests/cis-sp/cis-sp.test.pl

tests/cis-sp/input.dat

tests/cis-sp/output.ref

tests/cisd-opt-numer

tests/cisd-opt-numer/Makefile.in

tests/cisd-opt-numer/cisd-opt-numer.test.pl

tests/cisd-opt-numer/file11.ref

tests/cisd-opt-numer/input.dat

tests/cisd-opt-numer/output.ref

tests/cisd-sp

tests/cisd-sp/Makefile.in

tests/cisd-sp/cisd-sp.test.pl

tests/cisd-sp/input.dat

tests/cisd-sp/output.ref

tests/dboc-rcisd1

tests/dboc-rcisd1/Makefile.in

tests/dboc-rcisd1/dboc-rcisd1.test.pl

tests/dboc-rcisd1/input.dat

tests/dboc-rcisd1/output.ref

tests/dboc-rhf1

tests/dboc-rhf1/Makefile.in

tests/dboc-rhf1/dboc-rhf1.test.pl

tests/dboc-rhf1/input.dat

tests/dboc-rhf1/output.ref

tests/dboc-rocisd1

tests/dboc-rocisd1/Makefile.in

tests/dboc-rocisd1/dboc-rocisd1.test.pl

tests/dboc-rocisd1/input.dat

tests/dboc-rocisd1/output.ref

tests/dboc-rohf1

tests/dboc-rohf1/Makefile.in

tests/dboc-rohf1/dboc-rohf1.test.pl

tests/dboc-rohf1/input.dat

tests/dboc-rohf1/output.ref

tests/dboc-uhf1

tests/dboc-uhf1/Makefile.in

tests/dboc-uhf1/dboc-uhf1.test.pl

tests/dboc-uhf1/input.dat

tests/dboc-uhf1/output.ref

tests/driver.test.pl

tests/extrema-deloc

tests/extrema-deloc/Makefile.in

tests/extrema-deloc/extrema-deloc.pl.in

tests/extrema-deloc/extrema-deloc.test.pl

tests/extrema-deloc/file11.ref

tests/extrema-deloc/input.dat

tests/extrema-deloc/output.ref

tests/extrema-zmat

tests/extrema-zmat/Makefile.in

tests/extrema-zmat/extrema-zmat.pl.in

tests/extrema-zmat/extrema-zmat.test.pl

tests/extrema-zmat/file11.ref

tests/extrema-zmat/input.dat

tests/extrema-zmat/output.ref

tests/mp2-direct-sp

tests/mp2-direct-sp/Makefile.in

tests/mp2-direct-sp/input.dat

tests/mp2-direct-sp/mp2-direct-sp.test.pl

tests/mp2-direct-sp/output.ref

tests/mp2-oeprop

tests/mp2-oeprop/Makefile.in

tests/mp2-oeprop/input.dat

tests/mp2-oeprop/mp2-oeprop.test.pl

tests/mp2-oeprop/output.ref

tests/mp2-opt-numer

tests/mp2-opt-numer/Makefile.in

tests/mp2-opt-numer/file11.ref

tests/mp2-opt-numer/input.dat

tests/mp2-opt-numer/mp2-opt-numer.test.pl

tests/mp2-opt-numer/output.ref

tests/mp2-sp

tests/mp2-sp/Makefile.in

tests/mp2-sp/input.dat

tests/mp2-sp/mp2-sp.test.pl

tests/mp2-sp/output.ref

tests/mp2r12-sp1

tests/mp2r12-sp1/Makefile.in

tests/mp2r12-sp1/input.dat

tests/mp2r12-sp1/mp2r12-sp1.test.pl

tests/mp2r12-sp1/output.ref

tests/psi_start

tests/psi_start/Makefile.in

tests/psi_start/input.dat

tests/psi_start/psi_start.pl.in

tests/psi_start/psi_start.test.pl

tests/psitest.pl

tests/rhf-lindep1

tests/rhf-lindep1/Makefile.in

tests/rhf-lindep1/input.dat

tests/rhf-lindep1/output.ref

tests/rhf-oeprop

tests/rhf-oeprop/Makefile.in

tests/rhf-oeprop/input.dat

tests/rhf-oeprop/mo.cube.ref

tests/rhf-oeprop/output.ref

tests/rhf-stab

tests/rhf-stab/Makefile.in

tests/rhf-stab/input.dat

tests/rhf-stab/output.ref

tests/rhf-stab/rhf-stab.pl.in

tests/rhf-stab/rhf-stab.test.pl

tests/rohf-grad1

tests/rohf-grad1/Makefile.in

tests/rohf-grad1/file11.ref

tests/rohf-grad1/input.dat

tests/rohf-grad1/output.ref

tests/rohf-lindep1

tests/rohf-lindep1/Makefile.in

tests/rohf-lindep1/input.dat

tests/rohf-lindep1/output.ref

tests/rohf-stab

tests/rohf-stab/Makefile.in

tests/rohf-stab/input.dat

tests/rohf-stab/output.ref

tests/rohf-stab/rohf-stab.pl.in

tests/rohf-stab/rohf-stab.test.pl

tests/runtest.pl.in

tests/scf-freq

tests/scf-freq-numer

tests/scf-freq-numer/Makefile.in

tests/scf-freq-numer/file11.ref

tests/scf-freq-numer/input.dat

tests/scf-freq-numer/output.ref

tests/scf-freq-numer/scf-freq-numer.test.pl

tests/scf-freq-symm-numer

tests/scf-freq-symm-numer/Makefile.in

tests/scf-freq-symm-numer/file11.ref

tests/scf-freq-symm-numer/input.dat

tests/scf-freq-symm-numer/output.ref

tests/scf-freq-symm-numer/scf-freq-symm-numer.test.pl

tests/scf-freq/Makefile.in

tests/scf-freq/file15.ref

tests/scf-freq/file17.ref

tests/scf-freq/input.dat

tests/scf-freq/output.ref

tests/scf-freq/scf-freq.test.pl

tests/scf-opt

tests/scf-opt-numer

tests/scf-opt-numer/Makefile.in

tests/scf-opt-numer/file11.ref

tests/scf-opt-numer/input.dat

tests/scf-opt-numer/output.ref

tests/scf-opt-numer/scf-opt-numer.test.pl

tests/scf-opt/Makefile.in

tests/scf-opt/file11.ref

tests/scf-opt/input.dat

tests/scf-opt/output.ref

tests/scf-opt/scf-opt.test.pl

tests/scf-opt10

tests/scf-opt10/Makefile.in

tests/scf-opt10/file11.ref

tests/scf-opt10/input.dat

tests/scf-opt10/output.ref

tests/scf-opt10/scf-opt10.test.pl

tests/scf-opt11

tests/scf-opt11/Makefile.in

tests/scf-opt11/file11.ref

tests/scf-opt11/input.dat

tests/scf-opt11/output.ref

tests/scf-opt11/scf-opt11.test.pl

tests/scf-opt2

tests/scf-opt2/Makefile.in

tests/scf-opt2/file11.ref

tests/scf-opt2/input.dat

tests/scf-opt2/output.ref

tests/scf-opt2/scf-opt2.test.pl

tests/scf-opt3

tests/scf-opt3/Makefile.in

tests/scf-opt3/file11.ref

tests/scf-opt3/input.dat

tests/scf-opt3/output.ref

tests/scf-opt3/scf-opt3.test.pl

tests/scf-opt4

tests/scf-opt4/Makefile.in

tests/scf-opt4/file11.ref

tests/scf-opt4/input.dat

tests/scf-opt4/output.ref

tests/scf-opt4/scf-opt4.test.pl

tests/scf-opt5

tests/scf-opt5/Makefile.in

tests/scf-opt5/file11.ref

tests/scf-opt5/input.dat

tests/scf-opt5/output.ref

tests/scf-opt5/scf-opt5.test.pl

tests/scf-opt6

tests/scf-opt6/Makefile.in

tests/scf-opt6/file11.ref

tests/scf-opt6/input.dat

tests/scf-opt6/output.ref

tests/scf-opt6/scf-opt6.test.pl

tests/scf-opt7

tests/scf-opt7/Makefile.in

tests/scf-opt7/file11.ref

tests/scf-opt7/input.dat

tests/scf-opt7/output.ref

tests/scf-opt7/scf-opt7.test.pl

tests/scf-opt8

tests/scf-opt8/Makefile.in

tests/scf-opt8/file11.ref

tests/scf-opt8/input.dat

tests/scf-opt8/output.ref

tests/scf-opt8/scf-opt8.test.pl

tests/scf-opt9

tests/scf-opt9/Makefile.in

tests/scf-opt9/file11.ref

tests/scf-opt9/input.dat

tests/scf-opt9/output.ref

tests/scf-opt9/scf-opt9.test.pl

tests/scf-polar

tests/scf-polar/Makefile.in

tests/scf-polar/input.dat

tests/scf-polar/output.ref

tests/scf-polar/scf-polar.test.pl

tests/uhf-grad1

tests/uhf-grad1/Makefile.in

tests/uhf-grad1/file11.ref

tests/uhf-grad1/input.dat

tests/uhf-grad1/output.ref

tests/uhf-lindep1

tests/uhf-lindep1/Makefile.in

tests/uhf-lindep1/input.dat

tests/uhf-lindep1/output.ref

tests/uhf-stab

tests/uhf-stab-follow

tests/uhf-stab-follow/Makefile.in

tests/uhf-stab-follow/input.dat

tests/uhf-stab-follow/output.ref

tests/uhf-stab-follow/uhf-stab-follow.pl.in

tests/uhf-stab-follow/uhf-stab-follow.test.pl

tests/uhf-stab/Makefile.in

tests/uhf-stab/input.dat

tests/uhf-stab/output.ref

tests/uhf-stab/uhf-stab.pl.in

tests/uhf-stab/uhf-stab.test.pl

updates

Show diffs side-by-side

added added

removed removed

src/bin/cints/Default_Deriv1/deriv1.c

#include<stdio.h>

#include<libipv1/ip_lib.h>

#include<math.h>

#include<libciomr/libciomr.h>

#include<libint/libint.h>

#include<pthread.h>

#include"defines.h"

#define EXTERN

#include"global.h"

#include"moinfo.h"

#include"compute_scf_opdm.h"

#include"read_gen_opdm.h"

#include"enuc_deriv1.h"

#include"oe_deriv1.h"

#include"te_deriv1_scf.h"

#include"te_deriv1_corr.h"

#include"symmetrize_deriv1.h"

#include"rot_inv.h"

#include"file11.h"

pthread_mutex_t deriv1_mutex;

double **grad_te;

void deriv1()

{

/*--- Gradient in the canonical frame ---*/

Grad = block_matrix(Molecule.num_atoms,3);

if (Molecule.num_atoms != 0) {

if (!strcmp(UserOptions.wfn,"SCF")) {

init_moinfo();

compute_scf_opdm();

}

else

read_gen_opdm();

enuc_deriv1();

oe_deriv1();

if (!strcmp(UserOptions.wfn,"SCF"))

te_deriv1_scf();

else

te_deriv1_corr();

symmetrize_deriv1();

check_rot_inv();

if (!strcmp(UserOptions.wfn,"SCF"))

cleanup_moinfo();

}

file11();

chkpt_wt_grad(Grad[0]);

free_block(Grad);

return;

}

Older »