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| BDF - Beijing Density Functional program package | = 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 === 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 || || ||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 || || |
Gaussian-based BDF (Beijing Density Functional) program package
Contents
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
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.
Brief introduction |
Main authors |
|
Atom calculations |
Zhendong Li |
|
|
||
几何结构 |
Bingbing Suo |
|
积分计算 |
Bingbing Suo |
|
SCF (KS and HF) |
Bingbing Suo, Zhendong Li |
|
|
||
积分变换 |
Bingbing Suo |
|
|
||
TD-DFT |
Zhendong Li, Bingbing Suo |
|
DFT-response theory |
Zhendong Li |
|
|
||
mp2 |
MP2 |
Bingbing Suo |
|
||
localmo |
localization |
|
|
||
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 |
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 |
|
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 |
|