cints: The Integral Computation Suite

Files
file	cc.h
	Enter brief description of file here.
file	cc_bt2.cc
	Enter brief description of file here.
file	cc_bt2_thread.cc
	Enter brief description of file here.
file	cc_bt2_thread_symm.cc
	Enter brief description of file here.
file	direct_cc.cc
	Enter brief description of file here.
file	check_max_am.cc
	Enter brief description of file here.
file	data_structs.h
	Enter brief description of file here.
file	deriv1.cc
	Driver for the computation of first derivatives.
file	deriv1.h
	deriv1 header
file	deriv1_quartet_data.cc
	Enter brief description of file here.
file	deriv1_quartet_data.h
	Enter brief description of file here.
file	enuc_deriv1.cc
	Compute the energy derivative of the nuclear repulsion.
file	enuc_deriv1.h
file	file11.cc
	Enter brief description of file here.
file	file11.h
file	oe_deriv1.cc
	Computation of the one-electron integral derivatives.
file	oe_deriv1.h
file	oe_deriv1_darwin1.cc
	Compute the derivative of the one-electron Darwin relativistic correction.
file	oe_deriv1_darwin1_test.cc
file	oe_deriv1_ints.cc
	Enter brief description of file here.
file	oe_deriv1_ints.h
	Enter brief description of file here.
file	oe_deriv1_mvc.cc
file	oe_deriv1_mvc_test.cc
file	oe_deriv1_osrr.cc
	Enter brief description of file here.
file	oe_deriv1_osrr.h
file	rot_inv.cc
	Routines for determining the rotational invariance of gradients.
file	rot_inv.h
file	symmetrize_deriv1.cc
	Enter brief description of file here.
file	symmetrize_deriv1.h
file	te_deriv1_corr.cc
	Enter brief description of file here.
file	te_deriv1_corr.h
file	te_deriv1_ints.cc
	Enter brief description of file here.
file	te_deriv1_ints.h
file	te_deriv1_print.cc
	Enter brief description of file here.
file	te_deriv1_scf.cc
	Enter brief description of file here.
file	te_deriv1_scf.h
	Enter brief description of file here.
file	te_deriv1_scf_thread.cc
	Enter brief description of file here.
file	te_deriv1_scf_thread_symm.cc
	Enter brief description of file here.
file	deriv2.cc
	Driver for second derivative integrals.
file	deriv2.h
file	enuc_deriv2.cc
	Second derivatives of the nuclear repulsion.
file	enuc_deriv2.h
file	oe_deriv2.cc
	One-electron integral second derivatives.
file	oe_deriv2.h
file	oe_deriv2_osrr.cc
	Enter brief description of file here.
file	oe_deriv2_osrr.h
file	symmetrize.h
file	te_deriv2_scf.cc
	Enter brief description of file here.
file	te_deriv2_scf.h
file	te_deriv2_scf_symm.cc
	Enter brief description of file here.
file	oe_ints.cc
	One-electron integrals.
file	oe_ints.h
file	cints/Default_Ints/oe_osrr.cc
	Enter brief description of file here.
file	oe_osrr.h
	Enter brief description of file here.
file	te_ints.cc
	Two-electron integrals.
file	te_ints.h
file	cints/defines.h
	Enter brief description of file here.
file	bas_comp_functions.cc
	Enter brief description of file here.
file	bas_comp_functions.h
	Enter brief description of file here.
file	bragg.h
	Enter brief description of file here.
file	calc_close_basis.cc
	Enter brief description of file here.
file	calc_close_basis.h
	Enter brief description of file here.
file	calc_close_basis_u.cc
	Enter brief description of file here.
file	calc_close_basis_u.h
	Enter brief description of file here.
file	calc_den.cc
	Enter brief description of file here.
file	calc_den.h
	Enter brief description of file here.
file	calc_den_fast.cc
	Enter brief description of file here.
file	calc_den_fast.h
	Enter brief description of file here.
file	calc_den_new.cc
file	calc_den_new.h
	Enter brief description of file here.
file	calc_den_u.cc
file	calc_den_u.h
	Enter brief description of file here.
file	calc_grad_fast.cc
file	calc_grad_fast.h
	Enter brief description of file here.
file	dft_init.cc
	Enter brief description of file here.
file	dft_init.h
	Enter brief description of file here.
file	free_grid_structs.cc
	Enter brief description of file here.
file	free_grid_structs.h
	Enter brief description of file here.
file	functional.cc
file	functional.h
	Enter brief description of file here.
file	functional_u.cc
file	functional_u.h
	Enter brief description of file here.
file	grid_init.cc
	Enter brief description of file here.
file	grid_init.h
	Enter brief description of file here.
file	init_close_shell_info.cc
	Enter brief description of file here.
file	init_close_shell_info.h
	Enter brief description of file here.
file	init_prun_conc_grid.cc
	Enter brief description of file here.
file	init_prun_conc_grid.h
	Enter brief description of file here.
file	init_prun_prim_atomic_grid.cc
	Enter brief description of file here.
file	init_prun_prim_atomic_grid.h
	Enter brief description of file here.
file	init_unf_conc_grid.cc
	Enter brief description of file here.
file	init_unf_conc_grid.h
	Enter brief description of file here.
file	init_unf_prim_atomic_grid.cc
	Enter brief description of file here.
file	init_unf_prim_atomic_grid.h
	Enter brief description of file here.
file	lebedev_init.cc
	Enter brief description of file here.
file	lebedev_init.h
	Enter brief description of file here.
file	pade.cc
	Enter brief description of file here.
file	pade.h
	Enter brief description of file here.
file	SG1.h
	Enter brief description of file here.
file	weighting.cc
file	weighting.h
	Enter brief description of file here.
file	xc_fock.cc
	Enter brief description of file here.
file	xc_fock.h
	Enter brief description of file here.
file	xc_fock_u.cc
	Enter brief description of file here.
file	xc_fock_u.h
	Enter brief description of file here.
file	xc_grad_fock.cc
	Enter brief description of file here.
file	xc_grad_fock.h
	Enter brief description of file here.
file	cints/Fock/fock.cc
	Enter brief description of file here.
file	fock.h
file	hash.cc
	Enter brief description of file here.
file	hash.h
file	hf_fock.cc
	Enter brief description of file here.
file	hf_fock.h
file	hf_fock_thread.cc
	Enter brief description of file here.
file	scf_parsing.cc
	Enter brief description of file here.
file	scf_parsing.h
file	giao_deriv.cc
	Enter brief description of file here.
file	giao_deriv.h
file	giao_oe_deriv.cc
	Enter brief description of file here.
file	giao_oe_deriv.h
file	giao_te_deriv.cc
	Enter brief description of file here.
file	giao_te_deriv.h
file	cints/global.h
	Enter brief description of file here.
file	cints/gprgid.cc
	program id
file	init_globals.cc
	Initialise global variables.
file	cints/main.cc
	Integral Computation Module.
file	mkpt2.cc
	Enter brief description of file here.
file	mkpt2.h
file	mkpt2_ints.cc
	Enter brief description of file here.
file	mkpt2_ints.h
	Enter brief description of file here.
file	mkpt2_ints_thread.cc
	Enter brief description of file here.
file	cints/MP2/mp2.cc
	Enter brief description of file here.
file	mp2.h
file	rmp2_energy.cc
	Enter brief description of file here.
file	rmp2_energy.h
	Enter brief description of file here.
file	rmp2_energy_thread.cc
	Enter brief description of file here.
file	cints/MP2R12/mp2r12.cc
	Enter brief description of file here.
file	mp2r12.h
file	r12_quartet_data.cc
	Enter brief description of file here.
file	r12_quartet_data.h
file	rmp2r12_energy.cc
	Enter brief description of file here.
file	rmp2r12_energy.h
file	rmp2r12_energy_thread.cc
	Enter brief description of file here.
file	angmom_ints.cc
	Enter brief description of file here.
file	angmom_ints.h
file	moment_deriv1.cc
	Enter brief description of file here.
file	moment_deriv1.h
file	moment_ints.cc
	Enter brief description of file here.
file	moment_ints.h
file	oeprop_ints.cc
	Enter brief description of file here.
file	oeprop_ints.h
file	cints/parsing.cc
	Parse the input file and command line for CINTS specific options.
file	parsing.h
	parsing header file.
file	r12_te_ints.cc
	Enter brief description of file here.
file	r12_te_ints.h
file	static.h
	Static variables.
file	ccinfo.cc
	Enter brief description of file here.
file	ccinfo.h
file	cdsalc.cc
	Enter brief description of file here.
file	cdsalc.h
file	compute_eri.cc
	Enter brief description of file here.
file	compute_eri.h
file	compute_scf_opdm.cc
	Enter brief description of file here.
file	compute_scf_opdm.h
file	dcr.cc
	Enter brief description of file here.
file	dcr.h
file	fjt.cc
	Enter brief description of file here.
file	fjt.h
file	gto.h
file	int_fjt.cc
file	int_fjt.h
file	iwl_tebuf.cc
	Enter brief description of file here.
file	iwl_tebuf.h
file	moinfo_corr.cc
	Enter brief description of file here.
file	moinfo_corr.h
file	norm_quartet.cc
	Enter brief description of file here.
file	norm_quartet.h
file	prints.cc
	Enter brief description of file here.
file	prints.h
file	quartet_data.cc
	Enter brief description of file here.
file	quartet_data.h
file	quartet_permutations.cc
	Enter brief description of file here.
file	quartet_permutations.h
file	rad_extent.cc
	Enter brief description of file here.
file	rad_extent.h
file	read_gen_opdm.cc
	Enter brief description of file here.
file	read_gen_opdm.h
file	read_scf_occ_evec.cc
	Enter brief description of file here.
file	read_scf_occ_evec.h
file	read_scf_opdm.cc
	Enter brief description of file here.
file	read_scf_opdm.h
file	schwartz.cc
	Enter brief description of file here.
file	schwartz.h
file	shell_block_matrix.cc
	Enter brief description of file here.
file	shell_block_matrix.h
file	shell_pairs.cc
	Enter brief description of file here.
file	shell_pairs.h
file	small_fns.cc
	Enter brief description of file here.
file	small_fns.h
file	symm.cc
	Enter brief description of file here.
file	symm.h
file	taylor_fm_eval.cc
	Enter brief description of file here.
file	taylor_fm_eval.h
file	transmat.cc
	Enter brief description of file here.
file	transmat.h

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Detailed Description

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