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← Revision 209 as of 2022-09-23 13:53:57 ⇥
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= BDFWiki: Gaussian function based BDF (Beijing Density Functional) program package = | = BDF-G: Gaussian function based BDF (Beijing Density Functional) program package = '''Chinese version:''' https://bdf-manual.readthedocs.io/zh_CN/latest/Introduction.html (note that this is the manual of the commercialized version of BDF, which only includes a subset of all the functionalities of BDF) |
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The Gaussian function based BDF program started from 2009 based on several contributions from previous group members. | The Gaussian function based BDF program started in 2009 based on several contributions from previous group members. |
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* R,RO,U SCF ([[scf]]): Hatree-Fock and DFT * Variants of TD-DFT ([[tddft]]) * MP2 and Local MP2 based on fragmentations * Geometry optimization ([[bdfopt]]) * MCSCF ([[mcscf]]): Multi-configuration self-consistent-field * Gradient ([[grad]]): SCF, DFT, TDDFT and (SA-)CASSCF gradients * VGMF-CI [[[vgmfci]]]: Vibrational General Mean Field Configuration interaction * NMR: Nuclear Magnetic Resonance * SDSPT2: Static-Dynamic-Static Second Order Perturbation Theory, cooperated with Xi'an-CI developers * SDSCI: Static-Dynamic-Static Configuration Interaction, cooperated with Xi'an-CI developers * MRCI: Multi-reference Configuration Interaction, interfaced with Xi'an-CI developed in Northwest University * MRPT2: Multi-reference Second Order Perturbation Theory, interfaced with Xi'an-CI developed in Northwest University * MRPT3: Multi-reference Third Order Perturbation Theory, interfaced with Xi'an-CI developed in Northwest University * NEVPT2: N-Electron Valence state Second Order Perturbation Theory, interfaced with Xi'an-CI developed in Northwest University * NEVPT3: N-Electron Valence state Third Order Perturbation Theory, interfaced with Xi'an-CI developed in Northwest University * CCSD,EOM-CCSD: Coupled Cluster Theory developed in Sihuan University (Prof. Fan Wang). |
* R,RO,U SCF ([[scf]]): Hatree-Fock and DFT. The fragmentation-based FLMO method can speedup the calculation of very large molecules while still obtaining the exact results; the converged localized MOs (LMOs) can be obtained as a byproduct for free. * Variants of TD-DFT ([[tddft]]), with special emphasis on open-shell TD-DFT, SOC effects at the TD-DFT level, and internal roots (e.g. core excitations) at the TD-DFT level * MP2 ([[mp2]]) for MP2, SCS-MP2 and double hybrid functional calculations, and Local MP2 based on fragmentations * BDFOPT ([[bdfopt]]): Geometry optimization, numerical Hessian and thermochemistry analysis * MCSCF ([[mcscf]]): Multi-configuration self-consistent-field, including an efficient CSF-based selected CI method, iCI * Localmo ([[localmo]]): Orbital localization by localization functionals. * Expandmo ([[expandmo]]): imposed CAS (iCAS) and AVAS for automatic active space selection and expand molecular orbital from a small basis set into a large basis set. * Gradient ([[grad]] and [[resp]]): SCF, DFT, TDDFT, (SA-)CASSCF analytic gradients * Response properties ([[resp]]): DFT and TDDFT non-adiabatic coupling matrix elements, polarizabilities, hyperpolarizabilities etc. * Numerical Gradient ([[numgrad]]): Numerical gradient for SCF, DFT, TDDFT, CCSD(T), MCSCF and Multi Reference methods in xianci module * MOs integrals transformation ([[traint]]): MOs integrals transformation for TDDFT, MRCI, MRPT2 and other Post-HF methods. * VGMF-CI ([[vgmfci]]): Vibrational General Mean Field Configuration interaction * NMR ([[nmr]]): Nuclear Magnetic Resonance * MRCISD: from uncontracted to fully internally contracted MRCI, * MRPT2: Various MRPT2 methods include MS-NEVPT2/3, SDSPT2, SDSCI, CB-MRPT2/3 * CCSD,CCSD(T),EOM-CCSD ([[ccsdso]]): Coupled Cluster Theory developed in Sichuan University (Prof. Fan Wang). |
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=== Package developed by other group that are Interfaced or integrated into BDF === |
* NTO analysis ([[tddft]]): Natural transition orbital analysis based on TDDFT/TDHF * Two diabatic states coupling to calculate energy transfer and charge transfer integrals. * Automatic fragmentation driver ([[autofrag]]) for fragmentation-based methods (FLMO, iOI) * Real-time TD-DFT === Package developed by other groups that are interfaced or integrated into BDF === |
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* UND-MCSCF -- Developed by Mark Hoffman in North Decota University | * UND-MCSCF -- Developed by Mark Hoffman in North Dakota University |
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* Xi'an-CI [[xianci]] -- Developed by Zhenyi Wen, Yubin Wang, Zhengting Gan, Bingbing Suo and Yibo Lei in Northwest University | * Xi'an-CI Program [[xianci]] -- Developed by Zhenyi Wen, Yubin Wang, Zhengting Gan, Bingbing Suo and Yibo Lei in Northwest University |
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* libcint * xcfun * libxc * UniMoVib (Wenli Zou) |
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* Response properties based on DFT ([[resp]]) (Zhendong Li) * [[NMR]] (Minghong Yuan) * [[Localizations]] (Hongyang Li) |
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'''2014.10.08 by Zhendong Li: Various updates for SCF/TD-DFT/SOC ''' 1. SCF enables fixed sign of MO coefficients during iterations by [isgnfix] and with respect to the read guess by [iaufbau=3]. This is useful in FINITE DIFFERENCE calculations. 2. TD-DFT with read guess and save eigenvectors for C(1) case by using [dvdread] and [dvddump] 3. The construction of X2C-based spin-orbit mean-field (SOMF) operator has been parallelized with OPENMP in soint_util 4. TD-DFT/SOC: iterative diagonalization of Hsoc in configuration space based on Davidson's algorithm allows to work in real algebra! This allows to construct very large effective Hamiltonians, and more efficient than the full diagonalization of Hermitian matrix with dimension larger than 1000. ('''This is not fully tested yet, for degenerate case, special case must be taken to ensure the orthogonality in complex representation for degenerate states''') 5. TD-DFT/SOC: the transition dipole moment at the RPA level is enabled, which allows to study phosphorescence with state interaction. The results in general agree well with those obtained from quadratic response theory. '''But they do differ when some instabilities happen!''' 6. TD-DFT/SOC: state-selected active orbital projected Hsoc to stablize ground state in SOC calculation by iact=1 and a proper eup=xxx eV for cut off. '''2014.11.13-29 by Zhendong Li & Bingbing Suo & Yong Zhang : Extractors and Geometry optimizers ''' 1. [[bdf_extractor.py]] for extracting useful information from BDF output. It is to be used for preparation interface for '''geometry optimization, nonadiabatic dynamics''' 2. An important step: '''geometry optimization''', see [[bdfopt]]. |
'''2019.11.28: By Bingbing Suo: BDF easy input''' An important progress for users. BDF now supports a simplified input style. see [[bdfeasyinput]] == Known problems == [[KnownProblems]] |
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To get quick start, please refer to the examples in '''bdf-pkg/tests/input/'''. | To get a quick start, please refer to the examples in '''bdf-pkg/tests/input/'''. |
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* Characters in BDF input are case insensitive. However, the name of basis set file should be capital letters such as "CC-PVDZ". The enviroument variables such as BDFHOME, BDF_TMPDIR, BDF_WORKDIR should be capital letters. | * Characters in BDF input are case insensitive. However, the name of basis set file should be capital letters such as "CC-PVDZ". The environment variables such as BDFHOME, BDF_TMPDIR, BDF_WORKDIR should be capital letters. |
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||[[compass]] ||几何结构与基组 ||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 || || || || ||[[bdfopt]] ||Geometry optimization ||Bingbing Suo, Zhendong Li || || || ||[[nmr]] ||NMR ||Minghong Yuan || || || ||[[mcscf]] ||MCSCF || Bingbing Suo, Yibo Lei|| || || ||[[grad]] || Analytic Gradients - RHF and MCSCF ||Bingbing Suo, Yibo Lei || ||[[numgrad]] || Numerical Gradients - RHF, MCSCF, Xi'an-CI methods ||Yibo Lei || || || ||[[expandmo]] ||AVAS method and expand MO coefficients from a small basis set to a large basis set ||Bingbing Suo, Yibo Lei || || || |
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||[[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 || || || || ||[[bdfopt]] ||Geometry optimization ||Bingbing Suo, Zhendong Li || || || ||[[nmr]] ||NMR ||Minghong Yuan || || || ||mcscf ||MCSCF || Bingbing Suo|| ||drt ||DRT ||Bingbing Suo || ||mrci ||MRCI ||Bingbing Suo || ||cbmrpt2 ||CBMRPT2 || || ||dcci ||DCCI ||Remove latter || ||dpdmrpt2 ||DPD-MPRT2 || || |
||drt ||DRT ||Yibo Lei, Yubin Wang, Bingbing Suo, Zhenyi Wen || ||mrci ||MRCI ||Yibo Lei, Yubin Wang, Bingbing Suo, Zhenyi Wen || || [[xianci]] || MRCI from uncontracted to fully internally contracted MRCI, Various MRPT2 methods || Yibo Lei, Yubin Wang, Bingbing Suo, Zhenyi Wen|| |
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||detci ||DET-CI (Knowles) ||interfaced || | |
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|| || ||grad ||Gradients - RHF and MCSCF ||Bingbing Suo || |
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||expandmo ||Expand MO coefficients from a small basis set to a large basis set ||Bingbing Suo || || || |
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||[[nrcc]] ||non-relativistic restricted CCD/CCSD/EOM-CCSD||Chao Huang || | |
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||vgmfci || electron-nuclei mean field configuration interaction routines || ||x2c || || ||xuanyuan || || == Citations == '''Historical papers about the BDF package''': W. Liu, G. Hong, D. Dai, L. Li, and M. Dolg, Theor. Chem. Acc. 96, 75 (1997). W. Liu, F. Wang, and L. Li, J. Theor. Comput. Chem. 2, 257 (2003). W. Liu, F. Wang, and L. Li, in Recent Advances in Relativistic Molecular Theory, Recent Advances in Computational Chemistry, Vol. 5, edited by K. Hirao and Y. Ishikawa (World Scientific, Singapore, 2004), p. 257. W. Liu, F. Wang, and L. Li, in Encyclopedia of Computational Chemistry (electronic edition), edited by P. von Ragu\'e Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner (Wiley, Chichester, UK, 2004). '''Spin-adapted open-shell TD-DFT''': Zhendong Li and Wenjian Liu, “Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory”, J. Chem. Phys. 133, 064106 (2010). Zhendong Li, Wenjian Liu, Yong Zhang, and Bingbing Suo, “Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application”, J. Chem. Phys. 134, 134101 (2011). Zhendong Li and Wenjian Liu, “Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation”, J. Chem. Phys. 135, 194106 (2011). '''Spin-flip TD-DFT''': Zhendong Li and Wenjian Liu, “Theoretical and numerical assessments of spin-flip time-dependent density functional theory”, J. Chem. Phys. 136, 024107 (2012). '''TD-DFT with SOC based on spin-free exact two-component (sf-X2C) and spin-orbit mean-field (SOMF) operator''': Zhendong Li, Yunlong Xiao, and Wenjian Liu, “On the spin separation of algebraic two-component relativistic Hamiltonians”, J. Chem. Phys. 137, 154114 (2012). Zhendong Li, Yunlong Xiao, and Wenjian Liu, “On the spin separation of algebraic two-component relativistic Hamiltonians: molecular properties”, J. Chem. Phys. 141, 054111 (2014). Zhendong Li, Bingbing Suo, Yong Zhang, Yunlong Xiao, and Wenjian Liu, “Combining spin-adapted open-shell TD-DFT with spin-orbit coupling”, Mol. Phys. 111, 3741 (2013). '''TD-DFT and pp-TDA based first-order nonadiabatic coupling matrix elements (fo-NACMEs)''': Zhendong Li and Wenjian Liu, "First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels", J. Chem. Phys. 141, 014110 (2014). Zhendong Li, Bingbing Suo, and Wenjian Liu, "First-order nonadiabatic coupling matrix elements between excited states: II. Implementation and applications at the TD-DFT and pp-RPA levels", J. Chem. Phys. 141, 244105 (2014). |
BDF-G: Gaussian function based BDF (Beijing Density Functional) program package
Chinese version: https://bdf-manual.readthedocs.io/zh_CN/latest/Introduction.html (note that this is the manual of the commercialized version of BDF, which only includes a subset of all the functionalities of BDF)
Version history
The Gaussian function based BDF program started in 2009 based on several contributions from previous group members.
Compared with other quantum chemistry programs, it mainly focuses on relativistic effects and excited-state properties of large molecules.
Currently, it is not open to everyone, since we are still trying to make it easier to use.
However, if you are interested in using it for the above problems, please contact the authors for collaboration:
Wenjian Liu: https://www.researchgate.net/profile/Wenjian_Liu
Bingbing Suo: https://www.researchgate.net/profile/Bingbing_Suo
Zhendong Li: https://www.researchgate.net/profile/Zhendong_Li4
- .....
List of features
Current features
- Relativistic Hamiltonians: sf-X2C/SOMF
R,RO,U SCF (scf): Hatree-Fock and DFT. The fragmentation-based FLMO method can speedup the calculation of very large molecules while still obtaining the exact results; the converged localized MOs (LMOs) can be obtained as a byproduct for free.
Variants of TD-DFT (tddft), with special emphasis on open-shell TD-DFT, SOC effects at the TD-DFT level, and internal roots (e.g. core excitations) at the TD-DFT level
MP2 (mp2) for MP2, SCS-MP2 and double hybrid functional calculations, and Local MP2 based on fragmentations
BDFOPT (bdfopt): Geometry optimization, numerical Hessian and thermochemistry analysis
MCSCF (mcscf): Multi-configuration self-consistent-field, including an efficient CSF-based selected CI method, iCI
Localmo (localmo): Orbital localization by localization functionals.
Expandmo (expandmo): imposed CAS (iCAS) and AVAS for automatic active space selection and expand molecular orbital from a small basis set into a large basis set.
Gradient (grad and resp): SCF, DFT, TDDFT, (SA-)CASSCF analytic gradients
Response properties (resp): DFT and TDDFT non-adiabatic coupling matrix elements, polarizabilities, hyperpolarizabilities etc.
Numerical Gradient (numgrad): Numerical gradient for SCF, DFT, TDDFT, CCSD(T), MCSCF and Multi Reference methods in xianci module
MOs integrals transformation (traint): MOs integrals transformation for TDDFT, MRCI, MRPT2 and other Post-HF methods.
VGMF-CI (vgmfci): Vibrational General Mean Field Configuration interaction
NMR (nmr): Nuclear Magnetic Resonance
- MRCISD: from uncontracted to fully internally contracted MRCI,
- MRPT2: Various MRPT2 methods include MS-NEVPT2/3, SDSPT2, SDSCI, CB-MRPT2/3
CCSD,CCSD(T),EOM-CCSD (ccsdso): Coupled Cluster Theory developed in Sichuan University (Prof. Fan Wang).
- REM: Renormalize Exciton Method developed by Nanjing University. (Prof. Jing Ma. Prof. Haibo Ma)
NTO analysis (tddft): Natural transition orbital analysis based on TDDFT/TDHF
- Two diabatic states coupling to calculate energy transfer and charge transfer integrals.
Automatic fragmentation driver (autofrag) for fragmentation-based methods (FLMO, iOI)
- Real-time TD-DFT
Package developed by other groups that are interfaced or integrated into BDF
CC with SOC ccsdso (Fan Wang)
- UND-MCSCF -- Developed by Mark Hoffman in North Dakota University
- MCCEPA
- DETCI
Xi'an-CI Program xianci -- Developed by Zhenyi Wen, Yubin Wang, Zhengting Gan, Bingbing Suo and Yibo Lei in Northwest University
- GEBF -- Developed by Nanjing University
- dlfind
- libcint
- xcfun
- libxc
UniMoVib (Wenli Zou)
Under development
Future development
Large-scale DFT/TD-DFT and heterogeneous computing (Bingbing Suo)
2C and 4C DHF/KS (Daoling Peng)
NMR and NSR (Yunlong Xiao)
QM/MM (Jun Gao)
- Interface to dynamics (Jun Gao)
Recent major changes
2019.11.28: By Bingbing Suo: BDF easy input
An important progress for users. BDF now supports a simplified input style. see bdfeasyinput
Known problems
Quick start
To get a quick start, please refer to the examples in bdf-pkg/tests/input/.
- Characters in BDF input are case insensitive. However, the name of basis set file should be capital letters such as "CC-PVDZ". The environment variables such as BDFHOME, BDF_TMPDIR, BDF_WORKDIR should be capital letters.
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 |
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几何结构与基组 |
Bingbing Suo |
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积分计算 |
Bingbing Suo |
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SCF (KS and HF) |
Bingbing Suo, Zhendong Li |
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积分变换 |
Bingbing Suo |
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TD-DFT |
Zhendong Li, Bingbing Suo |
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DFT-response theory |
Zhendong Li |
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mp2 |
MP2 |
Bingbing Suo |
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localization |
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Geometry optimization |
Bingbing Suo, Zhendong Li |
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NMR |
Minghong Yuan |
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MCSCF |
Bingbing Suo, Yibo Lei |
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Analytic Gradients - RHF and MCSCF |
Bingbing Suo, Yibo Lei |
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Numerical Gradients - RHF, MCSCF, Xi'an-CI methods |
Yibo Lei |
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AVAS method and expand MO coefficients from a small basis set to a large basis set |
Bingbing Suo, Yibo Lei |
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Atom calculations |
Zhendong Li |
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drt |
DRT |
Yibo Lei, Yubin Wang, Bingbing Suo, Zhenyi Wen |
mrci |
MRCI |
Yibo Lei, Yubin Wang, Bingbing Suo, Zhenyi Wen |
MRCI from uncontracted to fully internally contracted MRCI, Various MRPT2 methods |
Yibo Lei, Yubin Wang, Bingbing Suo, Zhenyi Wen |
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dhf |
Dirac-HF |
Zhendong Li |
relscf |
REL-SCF |
Bingbing Suo |
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fci |
FCI without symmetry |
Zhendong Li |
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CCSDSO |
Fan Wang |
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eomipso |
EOM-IP-SO |
Fan Wang |
eomeaso |
EOM-EA-SO |
Fan Wang |
eomeeso |
EOM-EE-SO |
Fan Wang |
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libmath_test |
test for math libraries |
Zhendong Li |
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genfrag |
Fragments |
Bingbing Suo |
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mcmp2 |
Monte-Carlo MP2 (unfinished) |
Zhendong Li |
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VGMFCI |
Bingbing Suo, Patrick Cassam-Chenaï |
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mccepa |
MC-CEPA |
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x2c |
useful Remove latter |
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traintmc |
AO-MO Integral transformation for undmcscf |
Bingbing Suo |
undmcscf |
MCSCF from undmol |
Bingbing Suo |
rhfscf |
??? |
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mrso |
Spin-orbital coupling based on GUGA, in developing |
Bingbing Suo |
trnx |
??? |
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guess |
Initial guess orbital |
Remove latter |
properties |
??? |
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reorderorb |
Reorder orbital for undmcscf |
Bingbing Suo |
socint |
Spin-orbital coupling integral ?? |
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contsi |
Constraint state interaction CI, in developing |
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strmcrcfgs |
String-CI (Hoffmann) |
interfaced |
strci |
String CI |
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norbord |
Interface for undmcscf |
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non-orthogonal MRCID(with double excitation contracted ) |
Chao Huang |
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non-relativistic restricted CCD/CCSD/EOM-CCSD |
Chao Huang |
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(SR)MP2,Epstein-Nesbet PT2,IEPA, etc double excitation correlation (Energy& Coefficient) |
Chao Huang |
Source
In general, there are two kinds of folder in bdf-pkg/source. One type of folders with suffix "_util" (such as scf_util) corresponds to folders that do not contain a main program. They contain library routines shared or used by different programs. The other type of folders (such as scf) corresponds to folders which contain 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 |
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atom_mod |
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atom_util |
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bdf_cvwint2e |
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bdf_opencl_util |
System util of OpenCL support in BDF |
bdf_rel1e |
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bdf_rel1e_NRpart |
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bdf_rel2e |
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bdf_relbas |
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bdf_relmod |
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bdf_relshl |
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bdf_x2c |
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c_util |
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cbmrpt2 |
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ccsdso |
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ccsdso_util |
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cdri_util |
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ci_util |
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cl_dft_kernel |
OpenCL kernels for DFT, C99 language |
class |
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compass |
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contsi |
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corr2 |
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detci |
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dft |
Share library of DFT, should be changed to dft_util |
dhf |
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dpdmrpt2 |
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drt |
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ecpint_util |
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eomeaso |
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eomeaso_util |
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eomeeso |
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eomeeso_util |
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eomipso |
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eomipso_util |
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erd |
Remove later |
erd_ACESIII |
Remove later |
eri_util |
Library for ERI and gradients calculation |
exact2c_util |
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extra_lib |
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f77_cg |
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f77_dftd3 |
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f77_util |
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f77_xc |
XC functional Fortran 77 code |
fci |
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flmo_util |
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fmm_util |
Faster multipole library - in developing |
geom_opt |
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grad_util |
Share library for gradients |
group_util |
Share library for point group untility |
icci_new_918 |
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icoord_mod |
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include |
Fortran and C head files |
int1e_util |
Library of 1e integrals |
int_util |
Library of 2e integrals |
lagrangian |
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libecctrip |
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libmath_f77 |
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libmath_mod |
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libmath_test |
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libmath_util |
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libmathc_util |
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libr |
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librcc |
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libundmol |
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list |
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localmo |
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mathlib |
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mccepa |
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mccepa_util |
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mcci |
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mcgugaci_util |
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mcmodule |
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mcmp2 |
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mcrcfgs |
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mcscf |
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mcscf_util |
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mctpdmcfg |
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mctrans |
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module |
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mp2 |
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mrci |
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mrso |
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nmr |
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nmr_mod |
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norbord |
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noxci |
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noxci_util |
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opdmcfg |
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orbhess |
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orbord |
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orbxcsfcfg |
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para_util |
Library for parallel calculation. |
pmrci |
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postscf |
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properties |
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relint1e_util |
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relint2e_util |
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relscf |
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reorderorb |
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resp |
driver of response |
resp_f77 |
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resp_mod |
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resp_util |
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respc_util |
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scf |
SCF program |
scf_util |
Library of SCF |
socint |
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soint_util |
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strci |
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strmcrcfgs |
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sys_util |
System libraries such as IO, system initialization |
tddft |
TDDFT |
tddft_props |
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tddft_util |
Share library of TDDFT |
tddftc |
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tidyorb |
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tools |
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tpdmcfg |
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traint |
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traint_util |
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traintmc |
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undmcscf |
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undmol_drv |
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undmol_util |
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