[4.3.4] - 2019-03-04

Fixed

• Bug in XC_HYB_GGA_XC_CAM_QTP_01. Functional erroneously had 81% LYP and 19% VWN5, whereas it is supposed to have 80% LYP and 20% VWN5 correlation.

Changed

• Authors list.

[4.3.3] - 2019-02-11

Fixed

• Missing pylibxc/version.py file from tarball.
• Incompatible code with Python 3 in setup.py.

[4.3.2] - 2019-02-07

Added

• Check for bzip2 utility in CMake builds.

Fixed

• Incorrect version number in Python interfaces.
• CMake build of Fortran interfaces. The build was failing due to non-existent file.
• NaN issues in MGGA_X_TM.

Changed

• Handling of version number in Python interfaces.

[4.3.1] - 2019-02-05

Fixed

• Inclusion of xc_mgga_c_pkzb_set_params function in the public API, as this function does not exist anymore.

[4.3.0] - 2019-01-30

Added

• Several set_params functions to the API. These functions were removed from the API in version 4.0.0 and will be removed again in version 5.0.0, where they will be replaced by a more generic API.

Fixed

• Several issues that prevented compilation on Windows.
• Inclusion of config.h in the xc.h header file.
• Incorrect SOVERSION with CMake builds.
• Use of non-POSIX function strdup.
• Installation of Fortran module files with CMake.
• Installation of pkg-config .pc file with CMake.

Deprecated

• Fortran 90 bindings. These are replaced by the Fortran 2003 bindings and should be removed in version 5.0.0.

[4.2.3] - 2018-07-02

Added

• Installation of a libxc.pc file by CMake.
• Versioned shared library when buildbing with CMake.

Fixed

• Timeout when generating the xc_func.h file with CMake.

[4.2.2] - 2018-06-25

Added

• Missing testsuite/CMakeLists.txt file from the tarball.

[4.2.1] - 2018-06-06

Added

• Compilation of Fortran interfaces with CMake.

[4.2.0] - 2018-06-04

Added

• GGA functionals: X_CHACHIYO, K_EXP4, K_PBE3, K_PBE4.
• HYB_MGGA: XC_B98.
• pkgconfig files for the Fortran interfaces.
• Missing regression tests for MGGA_X_BR89_EXPLICIT and LDA_C_GK72.

[4.1.1] - 2018-05-08

Fixed

• Missing python and CMake files from the tarball.

[4.1.0] - 2018-05-07

Added

• LDA functionals: C_GK72, C_KARASIEV, K_LP96.
• MGGA functionals: X_BR89_EXPLICIT, X_REVSCAN, C_SCAN_VV10, C_REVSCAN, C_REVSCAN_VV10.
• HYB_MGGA functionals: X_REVSCAN0.
• Optional Python interface.
• Functions to get the list of available functionals to the Fortran interfaces.

Changed

• License from LGPL to the Mozilla Public License 2 (MPL2).
• CPP for Fortran sources macro, so that cpp -C -freestanding is used instead of cpp -ansi.
• XC_LDA_C_LP_A and XC_LDA_C_LP_A to XC_LDA_XC_LP_A and XC_LDA_XC_LP_A, as they are exchange-correlation functionals, keeping the old constant for backward compatibility.

Fixed

• Bug in GGA_X_PBEPOW

[4.0.5] - 2018-05-04

Fixed

• Compilation with the PGI compiler.
• Compilation with GCC 6.3.0 on Power8.
• NaNs returned by MGGA_X_TM for large densities.
• Small bug in maple2C script.
• Bug in MGGA_X_MVS. This also affected HYB_MGGA_X_MVSH.

Changed

• Improved documentation for range-separation parameters.

[4.0.4] - 2018-01-17

Fixed

• Incorrect XC_CORRELATION flag in the XC_LDA_K_ZLP, XC_LDA_X_RAE, and XC_GGA_XC_HLE16 functionals.
• Incorrect XC_EXCHANGE flag in the XC_GGA_C_SG4, XC_GGA_C_PBE_MOL, and XC_GGA_C_TM_PBE functionals.
• Incorrect XC_EXCHANGE_CORRELATION flag in the XC_MGGA_C_SCAN_RVV10 functional.
• Incorrect XC_FAMILY_MGGA family in the HYB_MGGA_XC_B0KCIS functional.

[4.0.3] - 2017-11-20

Fixed

• Generation of libxc_docs.txt file.

Added

• Missing C to Fortran interface for xc_f90_nlc_coef.

[3.0.1] - 2017-11-20

Fixed

• Added missing MGGA_C_SCAN implementation (fix crash in 3.0.0).
• Uninitialized cam_omega, cam_alpha, and cam_beta parameters for LDA functionals.
• Flags defined in the Fortran 90 interface.
• Several references.
• Bugs in MGGA_X_MK00 and GGA_X_B86_R.
• Behavior for small tau in MGGA_XC_B97M_V and HYB_MGGA_XC_wB97M_V.
• Incorrect exchange mixing for HYB_GGA_X_CAP0.
• Description of several functionals.

Added

• Missing C to Fortran interface for xc_f90_nlc_coef.
• Missing interfaces for the set_params functions in the Fortran 90 interface.

[4.0.2] - 2017-11-03

Fixed

• Range-separation parameter in HSE functionals was not accessible through the xc_func_set_ext_params function.
• Incorrect XC_CORRELATION flags in the XC_LDA_XC_1D_EHWLRG functionals.
• Example programs.
• Inconsistencies in the README files concerning the different build systems.

[4.0.1] - 2017-09-28

Added

• XC_FLAGS_DEVELOPMENT flag to XC_MGGA_C_KCIS, XC_HYB_MGGA_XC_B0KCIS, XC_HYB_MGGA_XC_MPW1KCIS, XC_HYB_MGGA_XC_MPWKCIS1K, XC_HYB_MGGA_XC_PBE1KCIS, and XC_HYB_MGGA_XC_TPSS1KCIS.

Removed

• XC_FLAGS_DEVELOPMENT flag from MGGA_C_SCAN.

Fixed

• Name of several Minnesota functionals to reflect the new interface.
• Missing braces in initialization of XC_MGGA_X_MN12_L, XC_HYB_MGGA_X_MN12_SX, XC_MGGA_X_MN15_L, and XC_HYB_MGGA_X_MN15.

[4.0.0] - 2017-09-24

Added

• LDA functionals: C_CHACHIYO, C_PK09, X_REL, XC_GDSMFB.
• GGA functionals: X_EB88, X_BEEFVDW, C_PBE_MOL, C_BMK, C_TAU_HCTH, C_HYB_TAU_HCTH, XC_BEEFVDW, K_ABSP3, K_ABSP4.
• HYB_GGA functionals: XC_LC_WPBE, XC_PBE_MOL0, XC_PBE_SOL0, XC_PBEB0, XC_PBE_MOLB0, XC_HSE12, XC_HSE12S, XC_HSE12, XC_HSE_SOL, XC_KMLYP.
• MGGA functionals: X_BMK, X_B00, C_SCAN, C_SCAN_RVV10, C_REVM06_L.
• HYB_MGGA functionals: X_TAU_HCTH.
• New generic function xc_func_set_ext_params to set external parameters. This replaces the functional specific functions xc_*_set_par.
• CMake based build system. It is not intended to replace the Autotools based build system, but rather to make it easier to integrate Libxc in projects that use CMake.
• New interface to hybrid Minnesota exchange functionals HYB_MGGA_X_M05, HYB_MGGA_X_M05_2X, HYB_MGGA_X_M06_2X, HYB_MGGA_X_M06_HF, HYB_MGGA_X_M06, HYB_MGGA_X_M08_SO, HYB_MGGA_X_M08_HF, HYB_MGGA_X_M11.
• Function xc_func_set_dens_threshold to set the threshold for small densities. All quantities are evaluated to zero when the density is smaller than this threshold.
• New utility xc-threshold to evaluate the behavior of a given functional in the limit of small densities for a variety of test cases. This is particularly useful in choosing the appropriate density threshold to be set by xc_func_set_dens_threshold.
• File KNOWN_ISSUES with a list of issues affecting some functionals that we are aware of.
• XC_FLAGS_NEEDS_LAPLACIAN flag to signal MGGA functionals that depend on the laplacian of the density.
• New xc_funcs_removed.h header file containing the ID’s of removed functionals for backward compatibility.
• Several missing functions and flags from the Fortran interfaces.
• Functions to get the list of available functionals (xc_number_of_functionals, xc_maximum_name_length, xc_available_functional_numbers, and xc_available_functional_names).

Changed

• All functionals have been reimplemented using Maple to generate the corresponding C code.
• Updated default density thresholds for all functionals.
• Tests from the test suite are now separated by the derivative order (exc, vxc, and fxc). This allows to more easily identify the reason for failed tests and to set different tolerances for the different quantities.
• Split LDA_X into LDA_X and LDA_X_REL (see added functionals above). This replaces the external parameter that allowed to choose between the relativistic and non-relativistic versions of the functional.
• GGA_X_BGCP and GGA_C_BGCP to GGA_X_BCGP and GGA_C_BCGP, respectively, keeping the old constants for backward compatibility.
• MGGA_C_CC06 to MGGA_XC_CC06, as the functional includes an exchange part, keeping the old constant for backward compatibility.

Removed

• Helper functionals that could be used in error instead of the true hybrid functional: MGGA_X_M05, MGGA_X_M05_2X, MGGA_X_M06_2X, MGGA_X_M06_HF, MGGA_X_M06, MGGA_X_M08_SO, MGGA_X_M08_HF, MGGA_X_M11.
• Exchange-correlation functional wrappers: HYB_MGGA_XC_M05, HYB_MGGA_XC_M05_2X, HYB_MGGA_XC_M06_2X, HYB_MGGA_XC_M06_HF, HYB_MGGA_XC_M06, HYB_MGGA_XC_M08_SO, HYB_MGGA_XC_M08_HF, HYB_MGGA_XC_M11. Replaced by e.g. the combination HYB_MGGA_X_M11+MGGA_C_M11.
• Functional specific functions xc_*_set_par to set external parameters.
• Single precision version.

Fixed

• Bug in HYB_GGA_XC_CAP0.

[3.0.0] - 2016-04-21

Added

• Micro version number to version function and version header file.
• Version_string function, which returns the version number in the following format: major.minor.micro
• Fortran 2003 interface using the iso_c_bindings module.
• lda_vxc_fxc, gga_vxc_fxc, and mgga_vxc_fxc functions to Fortran 90 interface.
• LDA functionals: XC_ZLP, XC_KSDT.
• GGA functionals: X_LAMBDA_LO_N, X_LAMBDA_CH_N, X_LAMBDA_OC2_N, X_EV93, C_BGCP, X_BGCP, X_GAM, X_PBEFE, X_HCTH_A, C_GAM, C_PBEFE, C_OP_PW91, X_CAP.
• HYB_GGA functionals: XC_B3LYPs, XC_LRC_WPBEH, XC_LRC_WPBE, XC_WB97, XC_WB97X, XC_WB97X_V, XC_CAMY_B3LYP, XC_LC_VV10, XC_HPBEINT, XC_EDF2, XC_B3LYP5, XC_LCY_PBE, XC_LCY_BLYP, XC_CAP0.
• MGGA functionals: X_MBEEF, X_MBEEFVDW, X_MVS, X_SCAN, C_TPSSLOC, C_DLDF, X_MN15_L, C_MN15_L, C_MN15 XC_ZLP, XC_B97M_V.
• HYB_MGGA functionals: X_DLDF, X_MVSH, X_SCAN0, X_MN15, XC_M08_HX, XC_M08_SO, XC_WB97M_V, XC_B97_1p.

Changed

• GGA_XC_HCTH_A to GGA_C_HCTH_A, as it does not include exchange (it uses a different form for exchange than the other functionals from the HCTH family), keeping the old constant for backward compatibility.
• GGA_C_VPBE to GGA_C_regTPSS, as that is the name used in the paper, keeping the old constant for backward compatibility.

Removed

• Helper functionals that can be used in error instead of the true hybrid functional: GGA_XC_B97, GGA_XC_B97_1, GGA_XC_B97_2, GGA_XC_B97_K, GGA_XC_B97_3, GGA_XC_SB98_1a, GGA_XC_SB98_1b, GGA_XC_SB98_1c, GGA_XC_SB98_2a, GGA_XC_SB98_2b, GGA_XC_SB98_2c, GGA_XC_WB97, GGA_XC_WB97X, GGA_XC_WB97X_V, GGA_C_WB97X_D, MGGA_X_MN12_SX.

Fixed

• Incorrect family for XC_HYB_MGGA_X_MS2H, which was incorrectly defined as a normal MGGA (XC_MGGA_X_MS2H).
• Bugs in GGA_C_HCTH_A, GGA_XC_TH_FL, GGA_XC_TH_FC, GGA_XC_TH_FCFO, GGA_XC_TH_FCO, GGA_XC_TH1, GGA_XC_TH2, GGA_XC_TH3, GGA_XC_TH4, MGGA_X_M11, MGGA_X_M11_L, HYB_MGGA_X_MS2H.

[2.1.3] and [2.2.3] - 2016-04-21

Fixed

• Bugs in GGA_X_N12, GGA_C_N12, GGA_C_N12_SX, all the GGA_XHJS, GGA_X_VMT84_GE, HYB_GGA_X_N12_SX, all the HYB_GGA_XCHJS, HYB_GGA_XC_O3LYP, HYB_GGA_XC_X3LYP.
• Bugs in second derivatives of GGA_X_B88, GGA_X_OPTB88_VDW, GGA_X_MB88, GGA_K_LLP, GGA_K_FR_B88, GGA_K_THAKKAR.
• Build with gcc 6.

[2.1.2] and [2.2.2] - 2015-02-19

Fixed

• Bug in unpolarized version of GGA_X_LB and GGA_X_LBM.
• Bugs in MGGA_C_REVTPSS, MGGA_C_M08_HX, MGGA_C_M08_SO, MGGA_C_M11, MGGA_C_M11_L.
• Missing variable initialization that could cause Libxc to return wrong mixing parameters for all HYB_GGA and HYB_MGGA.

[2.1.1] and [2.2.1] - 2014-10-30

Fixed

• Several bugs in the build system.
• Bugs in GGA_X_SOGGA11, HYB_GGA_X_SOGGA11_X, HYB_GGA_XC_CAM_B3LYP, HYB_GGA_XC_TUNED_CAM_B3LYP.

[2.2.0] - 2014-03-21

Changed

• Fortran bindings are now in a separate library (libxcf90).

[2.1.0] - 2014-03-21

Added

• New testsuite.
• xc_f90_functional_get_name and xc_f90_functional_get_number Fortran wrappers.
• GGA functionals: C_VPBE, C_PBEINT, C_ZPBESOL, C_ZPBEINT, C_Q2D, C_N12, C_N12_SX, X_LV_RPW86, X_N12, X_VMT_GE, X_VMT_PBE, X_VMT84_PBE, X_VMT84_GE, X_PBEINT, X_PBE_TCA, X_SFAT, X_AK13, X_PBE_MOL, X_Q2D, XC_OBLYP_D, XC_OPWLYP_D, XC_OPBE_D, K_MEYER, K_REVAPBE, K_APBEINT, K_REVAPBEINT, K_TFVW.
• MGGA functionals: C_M08_HX, C_M08_SO, C_M11, C_M11_L, C_MN12_L, C_MN12_SX, C_CC06, X_MS0, X_MS1, X_MS2, X_MS2H, C_REVTPSS, X_MN12_L, X_MN12_SX, X_MK00, X_MK00B, X_BLOC, X_MODTPSS, XC_OTPSS_D, XC_TPSSLYP1W.
• HYB_GGA functionals: X_N12_SX, XC_MPWLYP1M, XC_REVB3LYP.
• HYB_MGGA functionals: X_M11, X_M11_L, XC_CAMY_BLYP, XC_PWB6K, XC_PW6B95, XC_HYB_MGGA_XC_REVTPSSH, XC_HYB_MGGA_XC_TPSSH.
• Kxc for the following functionals GGA functionals: X_B86, X_B88, X_OPTB88_VDW, X_MB88, X_PBE, X_PBE_R, X_PBE_SOL, X_XPBE, X_PBE_JSJR, X_PBEK1_VDW, X_RGE2, X_APBE, X_PBEINT, X_PBE_TCA, X_WC, X_G96, X_RPBE, X_HTBS, X_PW86, X_PW91, X_AIRY, X_LAG, X_B86_MGC, X_BPCCAC, X_BAYESIAN, X_C09X, X_AM05, X_LG93, X_DK87_R1, X_DK87_R2, X_LV_RPW86, X_OPTX, X_SOGGA11, X_SSB_SW, X_VMT_PBE, X_VMT_GE, X_VMT84_PBE, X_VMT84_PBE, K_LLP, K_FR_B88, K_THAKKAR, K_APBE, K_REVAPBE, K_TW1, K_TW2, K_TW3, K_TW4, K_APBEINT, K_REVAPBEINT.
• Kxc for HYB_GGA_X_SOGGA11_X.

Changed

• GGA_K_ABSR(1,2) to GGA_K_ABSP(1,2), keeping the old constants for backward compatibility.

[2.0.3] - 2014-02-18

Fixed

• Bugs in GGA_X_PBEA, MGGA_X_BR89, MGGA_X_BJ06, MGGA_X_TB09, MGGA_X_RPP09.
• Bug affecting second and third derivatives with spin-polarization of LDA_XC_TETER93.
• Non-initialized variable in the MGGA correlations, which could sometimes cause problems.

[2.0.2] - 2013-07-10

Fixed

• Bug in GGA_C_C09X.
• Non-initialized variables in LDA exchange that could sometimes cause problems.
• Some other small bugs.

[2.0.1] - 2013-01-21

Fixed

• Bug in all the B97-like GGA functionals.
• Bugs in MGGA_C_TPSS, MGGA_C_PKZB, MGGA_C_VSXC, MGGA_C_BC95.
• Numerical problems in the following functionals: GGA_C_WL, GGA_X_HJS, MGGA_C_OPTC, MGGA_C_TPSS, MGGA_C_PKZB.

[2.0.0] - 2012-11-28

Added

• Function and header file to get version number.
• LDA functionals: C_VWN1, C_VWN2, C_VWN3, C_VWN4, C_RC04.
• GGA functionals: C_OP, C_FT97, C_SPBE, X_SSB_SW, X_SSB, X_SSB_D, XC_HCTH_A, XC_B97_GGA1, XC_HCTH_P14, XC_HCTH_P76, XC_HCTH_407P, X_BPCCAC, C_LTA, C_revLTA, X_HJS.
• HYB_GGA functionals: XC_TUNED_CAM_B3LYP, XC_BHANDH, XC_CAM-B3LYP, XC_HSE
• MGGA: C_BC95, X_PKZB, C_PKZB, X_M05, C_M05, X_M05_2X, C_M05_2X, X_M06, C_M06, X_M06-L, C_M06-L, XC_M06-HF, C_M06-HF, X_M06-2x, C_M06-2x, X_M08_HX, X_M08_SO.
• HYB_MGGA functionals: XC_M05, XC_M05_2X, XC_BX88B95, XC_BX86B95, XC_PWX86B95, XC_BB1K, XC_MPW1B95, XC_MPWB1K, XC_X1B95, XC_XB1K.

Changed

• Definition of tau in the metaGGAs. Now tau is the exact kinetic energy density (with the factor ¹⁄₂ included).
• Default interpolation of LDA_C_VWN.
• xc_hyb_gga_exx_coef function to xc_hyb_exx_coef.

Fixed

• Several bugs.

[1.2.0] - 2012-03-22

Added

• GGA functionals: C_SOGGA11, X_SOGGA11, X_C09X, XC_TH1, XC_TH2, XC_TH3, XC_TH4, C_LM (spin-polarized), C_WI0, X_SOGGA, XC_MOHLYP, XC_MOHLYP2, X_AIRY, X_HTBS, etc.
• fxc to GGA_C_WI, GGA_C_WL, GGA_C_AM05, GGA_C_LYP, LDA_C_1D_CSC, etc.
• Regression tests.

Changed

• xc_gga_exx_coef function to xc_hyb_gga_exx_coef.

Removed

• LCA functionals.

Fixed

• Several bugs.

[1.1.0] - 2011-05-12

Added

• New framework for GGA_C to make easier introducing new functionals.
• fxc to several metaGGAs.
• LDA functionals: C_GOMBAS, K_LP, K_TF
• GGA functionals: X_APBE, X_MB88, X_OL2, X_HERMAN, C_APBE, C_WL, K_THAKKAR, K_TW1, K_TW2, K_TW3, K_TW4, K_APBE, K_LC94, K_PERDEW, K_VSK, K_VJKS, K_ERNZERHOF, K_DK, K_OL2, K_OL1, K_FR_PW86, K_FR_B88, K_LLP, K_PEARSON, K_VW, K_GE2, K_GOLDEN, K_YT65, K_BALTIN, K_LIEB, K_ABSR1, K_ABSR2, K_GR, K_LUDENA, K_GP85.
• MGGA functionals: X_2D_PRHG07, X_2D_PRHG07_PRP10.

Fixed

• Many bugs.
• Several functionals when the input density is zero.

[1.0.0] - 2010-07-09

Added

• LDA fucntionals: X, X_2D, X_1D, C_WIGNER, C_RPA, C_HL, C_GL, C_XALPHA, C_VWN, C_VWN_RPA, C_PZ, C_PZ_MOD, C_OB_PZ, C_PW, C_PW_MOD, C_OB_PW, C_2D_AMGB, C_2D_PRM, C_vBH, C_1D_CSC, C_ML1, C_ML2, XC_TETER93.
• GGA functionals: X_PBE, X_PBE_R, X_B86, X_B86_R, X_B86_MGC, X_B88, X_G96, X_PW86, X_PW91, X_OPTX, X_DK87_R1, X_DK87_R2, X_LG93, X_FT97_A, X_FT97_B, X_PBE_SOL, X_RPBE, X_WC, X_mPW91, X_AM05, X_PBEA, X_MPBE, X_XPBE, X_2D_B86_MGC, X_BAYESIAN, X_PBE_JSJR, X_2D_B88, X_2D_B86, X_2D_PBE, X_OPTB88_VDW, X_PBEK1_VDW, X_OPTPBE_VDW, X_RGE2, C_PBE, C_LYP, C_P86, C_PBE_SOL, C_PW91, C_AM05, C_XPBE, C_LM, C_PBE_JRGX, C_RGE2, XC_LB, XC_HCTH_93, XC_HCTH_120, XC_HCTH_147, XC_HCTH_407, XC_EDF1, XC_XLYP, XC_B97, XC_B97_1, XC_B97_2, XC_B97_D, XC_B97_K, XC_B97_3, XC_PBE1W, XC_MPWLYP1W, XC_PBELYP1W, XC_SB98_1a, XC_SB98_1b, XC_SB98_1c, XC_SB98_2a, XC_SB98_2b, XC_SB98_2c, XC_B3PW91.
• HYB_GGA functionals: XC_B3LYP, XC_B3P86, XC_O3LYP, XC_mPW1K, XC_PBEH, XC_B97, XC_B97_1, XC_B97_2, XC_X3LYP, XC_B1WC, XC_B97_K, XC_B97_3, XC_mPW3PW, XC_B1LYP, XC_B1PW91, XC_mPW1PW, XC_mPW3LYP, XC_SB98_1a, XC_SB98_1b, XC_SB98_1c, XC_SB98_2a, XC_SB98_2b, XC_SB98_2c.
• MGGA functionals: X_LTA, X_TPSS, X_M06L, X_GVT4, X_TAU_HCTH, X_BR89, X_BJ06, X_TB09, X_RPP09, C_TPSS, C_VSXC.
• LCA functionals: OMC, LCH.