Merge pull request #202658 from sheepforce/libint
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8a6e68434c
2 changed files with 163 additions and 26 deletions
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@ -1,12 +1,115 @@
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{ lib, stdenv, fetchFromGitHub, autoconf, automake, libtool
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, python3, perl, gmpxx, mpfr, boost, eigen, gfortran, cmake
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{ lib
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, stdenv
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, fetchFromGitHub
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, autoconf
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, automake
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, libtool
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, python3
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, perl
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, gmpxx
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, mpfr
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, boost
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, eigen
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, gfortran
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, cmake
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, enableFMA ? stdenv.hostPlatform.fmaSupport
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, enableFortran ? true
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, enableSSE ? (!enableFortran) && stdenv.hostPlatform.isx86_64
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# Maximum angular momentum of basis functions
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# 7 is required for def2/J auxiliary basis on 3d metals upwards
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, maxAm ? 7
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# ERI derivative order for 4-, 3- and 2-centre ERIs.
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# 2nd derivatives are defaults and allow gradients Hessians with density fitting
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# Setting them to zero disables derivatives.
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, eriDeriv ? 2
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, eri3Deriv ? 2
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, eri2Deriv ? 2
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# Angular momentum for derivatives of ERIs. Takes a list of length $DERIV_ORD+1.
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# Starting from index 0, each index i specifies the supported angular momentum
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# for the derivative order i, e.g. [6,5,4] supports ERIs for l=6, their first
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# derivatives for l=5 and their second derivatives for l=4.
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, eriAm ? (builtins.genList (i: maxAm - 1 - i) (eriDeriv + 1))
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, eri3Am ? (builtins.genList (i: maxAm - i) (eri2Deriv + 1))
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, eri2Am ? (builtins.genList (i: maxAm - i) (eri2Deriv + 1))
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# Same as above for optimised code. Higher optimisations take a long time.
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, eriOptAm ? (builtins.genList (i: maxAm - 3 - i) (eriDeriv + 1))
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, eri3OptAm ? (builtins.genList (i: maxAm - 3 - i) (eri2Deriv + 1))
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, eri2OptAm ? (builtins.genList (i: maxAm - 3 - i) (eri2Deriv + 1))
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# One-Electron integrals of all kinds including multipole integrals.
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# Libint does not build them and their derivatives by default.
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, enableOneBody ? false
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, oneBodyDerivOrd ? 2
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, multipoleOrd ? 4 # Maximum order of multipole integrals, 4=octopoles
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# Whether to enable generic code if angular momentum is unsupported
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, enableGeneric ? true
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# Support integrals over contracted Gaussian
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, enableContracted ? true
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# Spherical harmonics/Cartesian orbital conventions
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, cartGaussOrd ? "standard" # Ordering of Cartesian basis functions, "standard" is CCA
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, shGaussOrd ? "standard" # Ordering of spherical harmonic basis functions. "standard" is -l to +l, "guassian" is 0, 1, -1, 2, -2, ...
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, shellSet ? "standard"
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, eri3PureSh ? false # Transformation of 3-centre ERIs into spherical harmonics
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, eri2PureSh ? false # Transformation of 2-centre ERIs into spherical harmonics
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}:
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# Check that Fortran bindings are not used together with SIMD real type
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assert (if enableFortran then !enableSSE else true);
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# Check that a possible angular momentum for basis functions is used
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assert (maxAm >= 1 && maxAm <= 8);
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# Check for valid derivative order in ERIs
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assert (eriDeriv >= 0 && eriDeriv <= 4);
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assert (eri2Deriv >= 0 && eri2Deriv <= 4);
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assert (eri3Deriv >= 0 && eri3Deriv <= 4);
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# Ensure valid arguments for generated angular momenta in ERI derivatives are used.
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assert (
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builtins.length eriAm == eriDeriv + 1 &&
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builtins.foldl' (a: b: a && b) true (builtins.map (a: a <= maxAm && a >= 0) eriAm)
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);
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assert (
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builtins.length eri3Am == eriDeriv + 1 &&
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builtins.foldl' (a: b: a && b) true (builtins.map (a: a <= maxAm && a >= 0) eri3Am)
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);
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assert (
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builtins.length eri2Am == eriDeriv + 1 &&
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builtins.foldl' (a: b: a && b) true (builtins.map (a: a <= maxAm && a >= 0) eri2Am)
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);
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# Ensure valid arguments for generated angular momenta in optimised ERI derivatives are used.
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assert (
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builtins.length eriOptAm == eriDeriv + 1 &&
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builtins.foldl' (a: b: a && b) true (builtins.map (a: a <= maxAm && a >= 0) eriOptAm)
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);
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assert (
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builtins.length eri3OptAm == eriDeriv + 1 &&
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builtins.foldl' (a: b: a && b) true (builtins.map (a: a <= maxAm && a >= 0) eri3OptAm)
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);
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assert (
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builtins.length eri2OptAm == eriDeriv + 1 &&
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builtins.foldl' (a: b: a && b) true (builtins.map (a: a <= maxAm && a >= 0) eri2OptAm)
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);
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# Ensure a valid derivative order for one-electron integrals
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assert (oneBodyDerivOrd >= 0 && oneBodyDerivOrd <= 4);
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# Check that valid basis shell orders are used, see https://github.com/evaleev/libint/wiki
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assert (builtins.elem cartGaussOrd [ "standard" "intv3" "gamess" "orca" "bagel" ]);
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assert (builtins.elem shGaussOrd [ "standard" "gaussian" ]);
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assert (builtins.elem shellSet [ "standard" "orca" ]);
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let
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pname = "libint";
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version = "2.7.1";
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version = "2.7.2";
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meta = with lib; {
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description = "Library for the evaluation of molecular integrals of many-body operators over Gaussian functions";
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@ -23,7 +126,7 @@ let
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owner = "evaleev";
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repo = pname;
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rev = "v${version}";
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sha256 = "5nSeyT1DhFsA76Dt3dqYfhfBYD+iTl34O3lVeH6+OVw=";
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hash = "sha256-lX+DVnhdOb8d7MX9umf33y88CNiGb3TYYlMZtQXfx+8=";
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};
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# Replace hardcoded "/bin/rm" with normal "rm"
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@ -52,23 +155,36 @@ let
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buildInputs = [ boost eigen ];
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preConfigure = "./autogen.sh";
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configureFlags = with lib; [
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"--with-max-am=${builtins.toString maxAm}"
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"--with-eri-max-am=${concatStringsSep "," (builtins.map builtins.toString eriAm)}"
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"--with-eri3-max-am=${concatStringsSep "," (builtins.map builtins.toString eri3Am)}"
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"--with-eri2-max-am=${concatStringsSep "," (builtins.map builtins.toString eri2Am)}"
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"--with-eri-opt-am=${concatStringsSep "," (builtins.map builtins.toString eriOptAm)}"
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"--with-eri3-opt-am=${concatStringsSep "," (builtins.map builtins.toString eri3OptAm)}"
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"--with-eri2-opt-am=${concatStringsSep "," (builtins.map builtins.toString eri2OptAm)}"
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"--with-cartgauss-ordering=${cartGaussOrd}"
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"--with-shgauss-ordering=${shGaussOrd}"
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"--with-shell-set=${shellSet}"
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]
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++ optional enableFMA "--enable-fma"
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++ optional (eriDeriv > 0) "--enable-eri=${builtins.toString eriDeriv}"
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++ optional (eri2Deriv > 0) "--enable-eri2=${builtins.toString eri2Deriv}"
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++ optional (eri3Deriv > 0) "--enable-eri3=${builtins.toString eri3Deriv}"
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++ lists.optionals enableOneBody [
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"--enable-1body=${builtins.toString oneBodyDerivOrd}"
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"--enable-1body-property-derivs"
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]
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++ optional (multipoleOrd > 0) "--with-multipole-max-order=${builtins.toString multipoleOrd}"
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++ optional enableGeneric "--enable-generic"
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++ optional enableContracted "--enable-contracted-ints"
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++ optional eri3PureSh "--enable-eri3-pure-sh"
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++ optional eri2PureSh "--enable-eri2-pure-sh"
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;
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configureFlags = [
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"--enable-eri=2"
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"--enable-eri3=2"
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"--enable-eri2=2"
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"--with-eri-max-am=7,5,4"
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"--with-eri-opt-am=3"
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"--with-eri3-max-am=7"
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"--with-eri2-max-am=7"
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"--with-g12-max-am=5"
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"--with-g12-opt-am=3"
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"--with-g12dkh-max-am=5"
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"--with-g12dkh-opt-am=3"
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"--enable-contracted-ints"
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"--enable-shared"
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] ++ lib.optional enableFMA "--enable-fma";
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preConfigure = ''
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./autogen.sh
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'';
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makeFlags = [ "export" ];
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@ -98,11 +214,9 @@ let
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# AVX support is advertised, but does not work in 2.6 (possibly in 2.7).
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# Fortran interface is incompatible with changing the LIBINT2_REALTYPE.
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cmakeFlags = [
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(if enableFortran
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then "-DENABLE_FORTRAN=ON"
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else "-DLIBINT2_REALTYPE=libint2::simd::VectorSSEDouble"
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)
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];
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"-DLIBINT2_SHGAUSS_ORDERING=${shGaussOrd}"
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] ++ lib.optional enableFortran "-DENABLE_FORTRAN=ON"
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++ lib.optional enableSSE "-DLIBINT2_REALTYPE=libint2::simd::VectorSSEDouble";
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# Can only build in the source-tree. A lot of preprocessing magic fails otherwise.
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dontUseCmakeBuildDir = true;
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@ -110,4 +224,5 @@ let
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inherit meta;
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};
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in codeComp
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in
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codeComp
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@ -9095,6 +9095,28 @@ with pkgs;
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libinsane = callPackage ../development/libraries/libinsane { };
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libint = callPackage ../development/libraries/libint {};
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libintPsi4 = callPackage ../development/libraries/libint {
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enableFortran = false;
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enableSSE = false;
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maxAm = 6;
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eriDeriv = 2;
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eri3Deriv = 2;
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eri2Deriv = 2;
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eriAm = [ 6 5 4 ];
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eri3Am = [ 6 5 4 ];
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eri2Am = [ 6 5 4 ];
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eriOptAm = [ 3 2 2 ];
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eri3OptAm = [ 3 2 2 ];
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eri2OptAm = [ 3 2 2 ];
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enableOneBody = true;
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oneBodyDerivOrd = 2;
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enableGeneric = false;
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enableContracted = false;
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cartGaussOrd = "standard";
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shGaussOrd = "gaussian";
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eri2PureSh = false;
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eri3PureSh = false;
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};
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libipfix = callPackage ../development/libraries/libipfix { };
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