Functions are provided to check the library configuration and solid harmonics orderings at runtime:
Note: As of v2.8.0 (libtool-based), the configuration_accessor() function will return (nyi) by default.
Packagers are encouraged to patch a generated configuration string into file configuration.cc.cmake.in to
imitate future cmake-based behavior. See sample patch below. The string can be generated by editing
and running export/cmake/configuration-gen.py.
Also patch MAX_AM_ERI in CMakeLists.txt (of export tarball; export/cmake/CMakeLists.txt.export in repo src).
libint2::initialize();
printf("SHGShell: %d\n", libint2::solid_harmonics_ordering());
libint2::set_solid_harmonics_ordering(libint2::SHGShellOrdering_Gaussian);
// note that toggling solid_harmonics_ordering works fine for printing here, but
// it's recc. to set *before* Engines are created, so before calling initialize()
printf("SHGShell: %d\n", libint2::solid_harmonics_ordering());
// if patched as described above
printf("Configuration: %s\n", libint2::configuration_accessor().c_str());
printf("Supports: dddd=%d mmmm=%d\n", libint2::supports("eri_dddd_d0"), libint2::supports("eri_mmmm_d0"));
libint2::finalize();
SHGShell: 1
SHGShell: 2
Configuration: eri_dddd_d0_l2;eri_ffff_d0;ss;...
Supports: dddd=1 mmmm=0
For the C library, a similar function is available:
printf("CMake Configuration (C) : %s\n", configuration_accessor());
CMake Configuration (C) : eri_dddd_d0;eri_ffff_d0;ss;...
If you have a built libint2 library whose history you don't know, a command like this on Linux can provide the same information:
strings -n80 /a/random/L2/lying/around/libint2.so
ss;onebody_ii_d0;onebody_hh_d0;eri_iiI_d0;eri_iii_d0;eri_II_d0;eri_ii_d0;eri_hhhh_d0;eri_hhH_d0;eri_hhh_d0;eri_HH_d0;eri_hh_d0;eri_gggg_d1;eri_dddd_d1
A patch like the following is suitable for an export tarball generated from the next following. See guide for decoding the configuration components.
--- src/configuration.cc.cmake.in 2023-09-05 09:13:50.000000000 -0400
+++ src/configuration.cc.cmake.in_basic 2023-09-05 23:41:00.444396591 -0400
@@ -24,6 +24,6 @@
@return the semicolon-separated strings from CMake components */
const char * configuration_accessor() {
//return "@Libint2_CONFIG_COMPONENTS@";
- return "(nyi)";
+ return "ss;multipole_nn_d0;multipole_mm_d0;multipole_ll_d0;multipole_kk_d0;multipole_ii_d0;multipole_hh_d0;multipole_gg_d0;multipole_ff_d0;multipole_dd_d0;onebody_ii_d0;onebody_hh_d0;onebody_gg_d0;onebody_ff_d0;onebody_dd_d0;onebody_hh_d1;onebody_gg_d1;onebody_ff_d1;onebody_dd_d1;onebody_gg_d2;onebody_ff_d2;onebody_dd_d2;eri_hhhh_d0;eri_gggg_d0;eri_ffff_d0;eri_dddd_d0;eri_gggg_d1;eri_ffff_d1;eri_dddd_d1;eri_iiI_d0;eri_hhI_d0;eri_hhH_d0;eri_ggI_d0;eri_ggH_d0;eri_ggG_d0;eri_ffI_d0;eri_ffH_d0;eri_ffG_d0;eri_ffF_d0;eri_ddI_d0;eri_ddH_d0;eri_ddG_d0;eri_ddF_d0;eri_ddD_d0;eri_hhH_d1;eri_ggH_d1;eri_ggG_d1;eri_ffH_d1;eri_ffG_d1;eri_ffF_d1;eri_ddH_d1;eri_ddG_d1;eri_ddF_d1;eri_ddD_d1;eri_iii_d0;eri_hhi_d0;eri_hhh_d0;eri_ggi_d0;eri_ggh_d0;eri_ggg_d0;eri_ffi_d0;eri_ffh_d0;eri_ffg_d0;eri_fff_d0;eri_ddi_d0;eri_ddh_d0;eri_ddg_d0;eri_ddf_d0;eri_ddd_d0;eri_hhh_d1;eri_ggh_d1;eri_ggg_d1;eri_ffh_d1;eri_ffg_d1;eri_fff_d1;eri_ddh_d1;eri_ddg_d1;eri_ddf_d1;eri_ddd_d1;eri_II_d0;eri_HH_d0;eri_GG_d0;eri_FF_d0;eri_DD_d0;eri_HH_d1;eri_GG_d1;eri_FF_d1;eri_DD_d1;eri_ii_d0;eri_hh_d0;eri_gg_d0;eri_ff_d0;eri_dd_d0;eri_hh_d1;eri_gg_d1;eri_ff_d1;eri_dd_d1;g12_gggg_d0;g12_ffff_d0;g12_dddd_d0;g12_gggg_d1;g12_ffff_d1;g12_dddd_d1";
}
./configure \
--enable-eri=1 \
--enable-eri3=1 \
--enable-eri2=1 \
--enable-1body=2 \
--enable-g12=1 \
--disable-1body-property-derivs \
--with-multipole-max-order=10 \
--with-g12-max-am=4 \
--with-eri-max-am=5,4 \
--with-eri3-max-am=6,5 \
--with-eri2-max-am=6,5 \
--with-max-am=6,5
Eventually, these will be CMake Components, too.
multipole_hh_dD - library includes spherical multipole integrals with max angular momentum up to
"h" (h=spdfghikl...; s,p not enumerated) and derivative order "D" (D=0,1,2,...).
For example, the presence of "multipole_ii_d0" means mpole ints are available for L=6.
onebody_hh_dD - library includes 1-body integrals with max angular momentum up to "h"
(h=spdfghikl...; s,p not enumerated) and derivative order "D" (D=0,1,2,...).
For example, the presence of "onebody_ii_d1" means onebody gradient ints are
available for L=6.
eri_hhhh_dD - library includes 2-body integrals with 4 centers and max angular momentum up to
"h" (h=spdfghikl...; s,p not enumerated) and derivative order "D" (D=0,1,2,...).
For example, the presence of "eri_ffff_d1" means 4-center gradient ints are
available for L=3. That is, the library was configured with at least
"--enable-eri=1 --with-eri-max-am=?,>=3".
eri_hhL_dD - library includes 2-body integrals with 3 centers and max angular momentum up to
eri_hhl_dD Cartesian "h" for the two paired centers and Cartesian "l" or solid harmonics "L"
for the unpaired/fitting center, (h/l=spdfghikl..., L=SPDFGHIKL...; l>=h
enumerated; s,p,S,P not enumerated) and derivative order "D" (D=0,1,2,...). The
"eri_hhL_dD" component is always available when 3-center ints are present. When pure
solid harmonics are assumed for 3-center ints, "eri_hhl_dD" will *not be available*.
For example, the presence of "eri_ffG_d0" means 3-center energy ints are
available for L=3 (paired centers) and L=4 (fitting center). That is, the library
was configured with at least "--enable-eri3=0 --with-max-am=3 --with-eri3-max-am=4".
The presence of "eri_ffg_d0" means the library configuration did not additionally
include "--enable-eri3-pure-sh[=yes]".
eri_HH_dD - library includes 2-body integrals with 2 centers and max angular momentum up to
eri_hh_dD Cartesian "h" or solid harmonics "H", (h=spdfghikl..., H=SPDFGHIKL...; s,p,S,P not
enumerated) and derivative order "D" (D=0,1,2,...). The "eri_HH_dD" component is
always available when 2-center ints are present. When pure solid harmonics are
assumed for 2-center ints, "eri_hh_dD" will *not be available*.
For example, the presence of "eri_FF_d2" means 2-center Hessian ints are
available for L=3. That is, the library was configured with at least
"--enable-eri2=2 --with-eri2-max-am=?,?,>=3". The presence of "eri_ff_d2" means the
library configuration did not additionally include "--enable-eri2-pure-sh[=yes]".
g12_hhhh_dD - library includes F12 integrals with Gaussian factors and max angular momentum up to
"h" (h=spdfghikl...; s,p not enumerated) and derivative order "D" (D=0,1,2,...).
For example, the presence of "g12_iiii_d2" means g12 Hessian ints are available for L=6.
cart shell_set used_by
-------- --------- -------
ss - library integrals use ordering standard + standard = mpqc4, cp2k, psi4 (psi4 requires runtime-setting of solid harmonic ordering to Gaussian)
so - library integrals use ordering + orca
is - library integrals use ordering intv3 + standard = mpqc3
io - library integrals use ordering + orca
gs - library integrals use ordering gamess + standard = gamess
go - library integrals use ordering + orca
os - library integrals use ordering orca + standard
oo - library integrals use ordering + orca = orca
bs - library integrals use ordering bagel + standard = bagel
bo - library integrals use ordering + orca
Eventually (approximately 2.9.0 CMake-based), additional functions will be available to retrive Libint version, commit, and literature citation. Below are outputs at the libtool stage.
auto Mmp = libint2::libint_version();
printf("Version: Numeric=%s Sortable=%s Commit=%s\n", libint2::libint_version_string(false).c_str(), libint2::libint_version_string(true).c_str(), libint2::libint_commit().c_str());
printf("Version: Major=%d minor=%d patch=%d\n", std::get<0>(Mmp), std::get<1>(Mmp), std::get<2>(Mmp));
printf("Citation: DOI=%s Ref=%s\n", libint2::libint_reference_doi().c_str(), libint2::libint_reference().c_str());
printf("Citation: BibTeX=%s\n", libint2::libint_bibtex().c_str());
Version: Numeric=2.8.0 Sortable= Commit=
Version: Major=2 minor=8 patch=0
Citation: DOI= Ref=Libint: , Version Edward F. Valeev, http://libint.valeyev.net/
Citation: BibTeX=@Misc{Libint2,
author = {E.~F.~Valeev},
title = {\textsc{Libint}: },
howpublished = {http://libint.valeyev.net/},
note = {version },
year = {}
}