= Gaussian-based BDF (Beijing Density Functional) program package =
<<TableOfContents()>>

== Version history ==
The Gaussian-based BDF program started from 2009.

== List of features ==

=== Current features ===
 * Relativistic Hamiltonians: sf-X2C/SOMF
 * SCF (R,RO,U schems)
 * Variants of TD-DFT
 * Local MP2 based on fragmentations

=== Under development ===
 * [[Response properties based on DFT]] (Zhendong Li)
 * [[NMR]] (Minghong Yuan)
 * [[Localizations]] (Hongyang Li)

=== Future development ===
 * [[Large-scale DFT/TD-DFT and heterogeneous computing]] (Bingbing Suo)
 * [[Geometry optimisation]] (Yong Zhang)
 * [[2C and 4C DHF/KS]] (Daoling Peng)
 * [[NMR and NSR]] (Yunlong Xiao) 
 * [[QM/MM]] (Jun Gao)
 * Interface to dynamics (Jun Gao)

=== Interfaced ===
 * CC with SOC
 * UND-MCSCF
 * MCCEPA
 * DETCI
 * Xian-CI

== Programs ==
The following programs are listed in '''bdf-pkg/database/program.dat'''. If there is any problem or question, please contact the corresponding authors.
||'''[[Program]]''' ||'''Brief introduction''' ||'''Main authors''' ||
||[[atom]] ||Atom calculations ||Zhendong Li ||
|| ||
||[[compass]] ||几何结构 ||Bingbing Suo ||
||[[xuanyuan]] ||积分计算 ||Bingbing Suo ||
||[[scf]] ||SCF (KS and HF) ||Bingbing Suo, Zhendong Li ||
|| ||
||[[traint]] ||积分变换 ||Bingbing Suo ||
|| ||
||[[tddft]] ||TD-DFT ||Zhendong Li, Bingbing Suo ||
||[[resp]] ||DFT-response theory ||Zhendong Li ||
|| ||
||mp2 ||MP2 ||Bingbing Suo ||
|| ||
||localmo ||localization || ||
|| ||
||[[nmr]] ||NMR ||Minghong Yuan ||
|| ||
||mcscf ||MCSCF || ||
||drt ||DRT || Bingbing Suo ||
||mrci ||MRCI || Bingbing Suo ||
||cbmrpt2 ||CBMRPT2 || ||
||dcci ||DCCI || Remove latter ||
||dpdmrpt2 ||DPD-MPRT2 || ||
|| ||
||dhf ||Dirac-HF ||Zhendong Li ||
||relscf ||REL-SCF ||Bingbing Suo ||
|| ||
||fci ||FCI without symmetry ||Zhendong Li ||
||detci ||DET-CI (Knowles) ||interfaced ||
|| ||
||ccsdso ||CCSDSO ||Fan Wang ||
||eomipso ||EOM-IP-SO ||Fan Wang ||
||eomeaso ||EOM-EA-SO ||Fan Wang ||
||eomeeso ||EOM-EE-SO ||Fan Wang ||
|| ||
||libmath_test ||test for math libraries ||Zhendong Li ||
|| ||
||grad ||Gradients - RHF and MCSCF || Bingbing Suo ||
|| ||
||genfrag ||Fragments ||Bingbing Suo ||
|| ||
||mcmp2 ||Monte-Carlo MP2 (unfinished) ||Zhendong Li ||
|| ||
||[[vgmfci]] ||VGMFCI ||Bingbing Suo, Patrick ||
|| ||
||mccepa ||MC-CEPA || ||
|| ||
||x2c ||useful Remove latter || ||
||traintmc || AO-MO Integral transformation for undmcscf ||Bingbing Suo ||
||undmcscf || MCSCF from undmol || Bingbing Suo ||
||rhfscf ||??? || ||
||mrso || Spin-orbital coupling based on GUGA, in developing || Bingbing Suo ||
||trnx ||??? || ||
||guess || Initial guess orbital || Remove latter ||
||properties ||??? || ||
||reorderorb || Reorder orbital for undmcscf || Bingbing Suo ||
||socint || Spin-orbital coupling integral ?? || ||
||contsi || Constraint state interaction CI, in developing || ||
||strmcrcfgs ||String-CI (Hoffmann) ||interfaced ||
||strci || String CI || ||
||norbord || Interface for undmcscf || ||
||expandmo || Expand MO coefficients from a small basis set to a large basis set || Bingbing Suo ||

== Source ==
In general, there are two kinds of folder in bdf-pkg/source. One type of folders with "_util" (such as scf_util) do not contain main program. These are libraries will be shared or used for some different programs. The other type of folders (such as scf) contains a main.F90 program. Source codes in these folder are compiled and linked to an executable files with the name "foldername.x" and are saved in directory bdf-pkg/bin.

Folders in '''bdf-pkg/source''':
|| '''Folder''' || '''Description''' ||
||atom || ||
||atom_mod || ||
||atom_util || ||
||bdf_cvwint2e || ||
||bdf_opencl_util || System util of OpenCL support in BDF ||
||bdf_rel1e || ||
||bdf_rel1e_NRpart || ||
||bdf_rel2e || ||
||bdf_relbas || ||
||bdf_relmod || ||
||bdf_relshl || ||
||bdf_x2c || ||
||c_util || ||
||cbmrpt2 || ||
||ccsdso || ||
||ccsdso_util || ||
||cdri_util || ||
||ci_util || ||
||cl_dft_kernel || OpenCL kernels for DFT, C99 language ||
||class || ||
||compass || ||
||contsi || ||
||detci || ||
||dft || Share library of DFT, should be changed to dft_util ||
||dhf || ||
||dpdmrpt2 || ||
||drt || ||
||ecpint_util || ||
||eomeaso || ||
||eomeaso_util || ||
||eomeeso || ||
||eomeeso_util || ||
||eomipso || ||
||eomipso_util || ||
||erd || Remove later ||
||erd_ACESIII || Remove later ||
||eri_util || Library for ERI and gradients calculation ||
||exact2c_util || ||
||extra_lib || ||
||f77_cg || ||
||f77_dftd3 || ||
||f77_util || ||
||f77_xc || XC functional Fortran 77 code ||
||fci || ||
||flmo_util || ||
||fmm_util || Faster multipole library - in developing ||
||geom_opt || ||
||grad_util || Share library for gradients ||
||group_util || Share library for point group untility ||
||icci_new_918 || ||
||icoord_mod || ||
||include || Fortran and C head files ||
||int1e_util || Library of 1e integrals ||
||int_util || Library of 2e integrals ||
||lagrangian || ||
||libecctrip || ||
||libmath_f77 || ||
||libmath_mod || ||
||libmath_test || ||
||libmath_util || ||
||libmathc_util || ||
||libr || ||
||librcc || ||
||libundmol || ||
||list || ||
||localmo || ||
||mathlib || ||
||mccepa || ||
||mccepa_util || ||
||mcci || ||
||mcgugaci_util || ||
||mcmodule || ||
||mcmp2 || ||
||mcrcfgs || ||
||mcscf || ||
||mcscf_util || ||
||mctpdmcfg || ||
||mctrans || ||
||module || ||
||mp2 || ||
||mrci || ||
||mrso || ||
||nmr || ||
||nmr_mod || ||
||norbord || ||
||opdmcfg || ||
||orbhess || ||
||orbord || ||
||orbxcsfcfg || ||
||para_util || Library for parallel calculation. ||
||pmrci || ||
||postscf || ||
||properties || ||
||relint1e_util || ||
||relint2e_util || ||
||relscf || ||
||reorderorb || ||
||resp || driver of response ||
||resp_f77 || ||
||resp_mod || ||
||resp_util || ||
||respc_util || ||
||scf || SCF program ||
||scf_util || Library of SCF ||
||socint || ||
||soint_util || ||
||strci || ||
||strmcrcfgs || ||
||sys_util || System libraries such as IO, system initialization ||
||tddft || TDDFT ||
||tddft_props || ||
||tddft_util || Share library of TDDFT ||
||tddftc || ||
||tidyorb || ||
||tools || ||
||tpdmcfg || ||
||traint || ||
||traint_util || ||
||traintmc || ||
||undmcscf || ||
||undmol_drv || ||
||undmol_util || ||
||vgmfci || ||
||x2c || ||
||xuanyuan || ||