/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/gto/test/ |
H A D | test_gridao.py | 293 fmol = gto.fakemol_for_charges(grids) 294 ref = df.incore.aux_e2(mol1, fmol, intor='int3c2e').transpose(2,0,1) 298 ref = df.incore.aux_e2(mol1, fmol, intor='int3c2e_cart').transpose(2,0,1) 302 ref = df.incore.aux_e2(mol1, fmol, intor='int3c2e_spinor').transpose(2,0,1) 313 fmol = gto.fakemol_for_charges(grids) 316 ref = df.incore.aux_e2(mol1, fmol, intor='int3c2e').transpose(2,0,1) 320 ref = df.incore.aux_e2(mol1, fmol, intor='int3c2e_cart').transpose(2,0,1) 329 ref = df.incore.aux_e2(mol1, fmol, intor='int3c2e').transpose(2,0,1) 344 fmol = gto.fakemol_for_charges(grids) 345 ref = df.incore.aux_e2(mol1, fmol, intor='int3c2e_ip1').transpose(0,3,1,2) [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ScaffoldNetwork/ |
H A D | ScaffoldNetwork.cpp | 209 boost::shared_ptr<ROMol> fmol(flattenMol(mol, params)); in addMolToNetwork() local 211 boost::shared_ptr<ROMol> pmol(pruneMol(*fmol, params)); in addMolToNetwork() 212 fmol.swap(pmol); in addMolToNetwork() 215 auto fsmi = MolToSmiles(*fmol); in addMolToNetwork() 230 std::unique_ptr<ROMol> gmol(makeScaffoldGeneric(*fmol, doAtoms, doBonds)); in addMolToNetwork() 242 makeScaffoldGeneric(*fmol, doAtoms, doBonds)); in addMolToNetwork() 262 auto frags = getMolFragments(*fmol, params); in addMolToNetwork()
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/dports/science/mpqc/mpqc-2.3.1/src/bin/mpqc/validate/ |
H A D | makein.pl | 308 my $fmol = $molecule; 309 $fmol = "" if ($molecule eq "molecule"); 310 $fmol = tofilename($fmol); 348 …my $basename = "$dir$file\_$fmol$method$grid$fzc$fzv$basis$auxbasis$symmetry$fcalc$fextra$intbuf$i…
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/dports/science/packmol/packmol-18.169/ |
H A D | heuristics.f90 | 76 fmol(imol) = fdist_mol + frest_mol 78 fmol(imol) = 0.d0 93 call flash1(fmol,nmols(itype),lflash,mflash,indflash)
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H A D | compute_data.f90 | 52 double precision, allocatable :: fmol(:), radiuswork(:) ! (ntotat) variable
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/dports/devel/aarch64-none-elf-gcc/gcc-8.4.0/gcc/ada/libgnat/ |
H A D | s-dmotpr.ads | 130 fmol : constant Amount_Of_Substance := 1.0E-15; -- femto constant
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/dports/lang/gcc6-aux/gcc-6-20180516/gcc/ada/ |
H A D | s-dmotpr.ads | 130 fmol : constant Amount_Of_Substance := 1.0E-15; -- femto constant
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/dports/lang/gcc9/gcc-9.4.0/gcc/ada/libgnat/ |
H A D | s-dgmgop.ads | 132 fmol : constant Amount_Of_Substance := 1.0E-15; -- femto constant
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/dports/devel/arm-none-eabi-gcc/gcc-8.4.0/gcc/ada/libgnat/ |
H A D | s-dmotpr.ads | 130 fmol : constant Amount_Of_Substance := 1.0E-15; -- femto constant
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/dports/lang/gnat_util/gcc-6-20180516/gcc/ada/ |
H A D | s-dmotpr.ads | 130 fmol : constant Amount_Of_Substance := 1.0E-15; -- femto constant
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/dports/devel/avr-gcc/gcc-10.2.0/gcc/ada/libgnat/ |
H A D | s-dgmgop.ads | 132 fmol : constant Amount_Of_Substance := 1.0E-15; -- femto constant
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/dports/devel/riscv64-gcc/gcc-8.3.0/gcc/ada/libgnat/ |
H A D | s-dmotpr.ads | 130 fmol : constant Amount_Of_Substance := 1.0E-15; -- femto constant
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/dports/lang/gcc11-devel/gcc-11-20211009/gcc/ada/libgnat/ |
H A D | s-dgmgop.ads | 132 fmol : constant Amount_Of_Substance := 1.0E-15; -- femto constant
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/dports/lang/gcc48/gcc-4.8.5/gcc/ada/ |
H A D | s-dmotpr.ads | 130 fmol : constant Amount_Of_Substance := 1.0E-15; -- femto constant
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/dports/lang/gcc10-devel/gcc-10-20211008/gcc/ada/libgnat/ |
H A D | s-dgmgop.ads | 132 fmol : constant Amount_Of_Substance := 1.0E-15; -- femto constant
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/dports/lang/gcc12-devel/gcc-12-20211205/gcc/ada/libgnat/ |
H A D | s-dgmgop.ads | 132 fmol : constant Amount_Of_Substance := 1.0E-15; -- femto constant
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/dports/devel/mingw32-gcc/gcc-4.8.1/gcc/ada/ |
H A D | s-dmotpr.ads | 130 fmol : constant Amount_Of_Substance := 1.0E-15; -- femto constant
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/dports/devel/riscv32-unknown-elf-gcc/gcc-8.4.0/gcc/ada/libgnat/ |
H A D | s-dmotpr.ads | 130 fmol : constant Amount_Of_Substance := 1.0E-15; -- femto constant
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/dports/devel/arm-none-eabi-gcc492/gcc-4.9.2/gcc/ada/ |
H A D | s-dmotpr.ads | 130 fmol : constant Amount_Of_Substance := 1.0E-15; -- femto constant
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/dports/devel/riscv64-none-elf-gcc/gcc-8.4.0/gcc/ada/libgnat/ |
H A D | s-dmotpr.ads | 130 fmol : constant Amount_Of_Substance := 1.0E-15; -- femto constant
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/dports/lang/gcc9-aux/bootstrap/lib/gcc/x86_64-aux-dragonfly5.5/9.1.0/adainclude/ |
H A D | s-dgmgop.ads | 132 fmol : constant Amount_Of_Substance := 1.0E-15; -- femto constant
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/dports/misc/cxx_atomics_pic/gcc-11.2.0/gcc/ada/libgnat/ |
H A D | s-dgmgop.ads | 132 fmol : constant Amount_Of_Substance := 1.0E-15; -- femto constant
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/dports/lang/gcc10/gcc-10.3.0/gcc/ada/libgnat/ |
H A D | s-dgmgop.ads | 132 fmol : constant Amount_Of_Substance := 1.0E-15; -- femto constant
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/dports/lang/gcc8/gcc-8.5.0/gcc/ada/libgnat/ |
H A D | s-dmotpr.ads | 130 fmol : constant Amount_Of_Substance := 1.0E-15; -- femto constant
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/dports/lang/gcc11/gcc-11.2.0/gcc/ada/libgnat/ |
H A D | s-dgmgop.ads | 132 fmol : constant Amount_Of_Substance := 1.0E-15; -- femto constant
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