| /dports/science/lammps/lammps-stable_29Sep2021/doc/src/ |
| H A D | compute_chunk_spread_atom.rst | 116 compute cmol all chunk/atom molecule
117 compute com all com/chunk cmol
118 compute comchunk all chunk/spread/atom cmol c_com[*]
149 compute gyr all gyration/chunk cmol
176 compute cmol all chunk/atom molecule
177 compute dipole all dipole/chunk cmol
178 compute spread all chunk/spread/atom cmol c_dipole[1] c_dipole[2] c_dipole[3]
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| /dports/science/py-qcelemental/qcelemental-0.24.0/qcelemental/molutil/ |
| H A D | test_molutil.py | 52 cmol, _ = s22_12.scramble(
57 cmolrec = qcel.molparse.from_schema(cmol.dict())
66 cmol, _ = s22_12.scramble(
71 cmolrec = qcel.molparse.from_schema(cmol.dict())
|
| /dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/basis/ |
| H A D | btest.cc | 605 Ref<Molecule> cmol = new Molecule(); in main() local
606 cmol->add_atom(cmol->atominfo()->string_to_Z("C"),0,0,0); in main()
660 atombaskv_a->assign("molecule", cmol.pointer()); in main()
|
| /dports/devel/aarch64-none-elf-gcc/gcc-8.4.0/gcc/ada/libgnat/ |
| H A D | s-dmotpr.ads | 135 cmol : constant Amount_Of_Substance := 1.0E-02; -- centi constant
|
| /dports/lang/gcc6-aux/gcc-6-20180516/gcc/ada/ |
| H A D | s-dmotpr.ads | 135 cmol : constant Amount_Of_Substance := 1.0E-02; -- centi constant
|
| /dports/lang/gcc9/gcc-9.4.0/gcc/ada/libgnat/ |
| H A D | s-dgmgop.ads | 137 cmol : constant Amount_Of_Substance := 1.0E-02; -- centi constant
|
| /dports/devel/arm-none-eabi-gcc/gcc-8.4.0/gcc/ada/libgnat/ |
| H A D | s-dmotpr.ads | 135 cmol : constant Amount_Of_Substance := 1.0E-02; -- centi constant
|
| /dports/lang/gnat_util/gcc-6-20180516/gcc/ada/ |
| H A D | s-dmotpr.ads | 135 cmol : constant Amount_Of_Substance := 1.0E-02; -- centi constant
|
| /dports/devel/avr-gcc/gcc-10.2.0/gcc/ada/libgnat/ |
| H A D | s-dgmgop.ads | 137 cmol : constant Amount_Of_Substance := 1.0E-02; -- centi constant
|
| /dports/devel/riscv64-gcc/gcc-8.3.0/gcc/ada/libgnat/ |
| H A D | s-dmotpr.ads | 135 cmol : constant Amount_Of_Substance := 1.0E-02; -- centi constant
|
| /dports/lang/gcc11-devel/gcc-11-20211009/gcc/ada/libgnat/ |
| H A D | s-dgmgop.ads | 137 cmol : constant Amount_Of_Substance := 1.0E-02; -- centi constant
|
| /dports/lang/gcc48/gcc-4.8.5/gcc/ada/ |
| H A D | s-dmotpr.ads | 135 cmol : constant Amount_Of_Substance := 1.0E-02; -- centi constant
|
| /dports/lang/gcc10-devel/gcc-10-20211008/gcc/ada/libgnat/ |
| H A D | s-dgmgop.ads | 137 cmol : constant Amount_Of_Substance := 1.0E-02; -- centi constant
|
| /dports/lang/gcc12-devel/gcc-12-20211205/gcc/ada/libgnat/ |
| H A D | s-dgmgop.ads | 137 cmol : constant Amount_Of_Substance := 1.0E-02; -- centi constant
|
| /dports/devel/mingw32-gcc/gcc-4.8.1/gcc/ada/ |
| H A D | s-dmotpr.ads | 135 cmol : constant Amount_Of_Substance := 1.0E-02; -- centi constant
|
| /dports/devel/riscv32-unknown-elf-gcc/gcc-8.4.0/gcc/ada/libgnat/ |
| H A D | s-dmotpr.ads | 135 cmol : constant Amount_Of_Substance := 1.0E-02; -- centi constant
|
| /dports/devel/arm-none-eabi-gcc492/gcc-4.9.2/gcc/ada/ |
| H A D | s-dmotpr.ads | 135 cmol : constant Amount_Of_Substance := 1.0E-02; -- centi constant
|
| /dports/devel/riscv64-none-elf-gcc/gcc-8.4.0/gcc/ada/libgnat/ |
| H A D | s-dmotpr.ads | 135 cmol : constant Amount_Of_Substance := 1.0E-02; -- centi constant
|
| /dports/lang/gcc9-aux/bootstrap/lib/gcc/x86_64-aux-dragonfly5.5/9.1.0/adainclude/ |
| H A D | s-dgmgop.ads | 137 cmol : constant Amount_Of_Substance := 1.0E-02; -- centi constant
|
| /dports/misc/cxx_atomics_pic/gcc-11.2.0/gcc/ada/libgnat/ |
| H A D | s-dgmgop.ads | 137 cmol : constant Amount_Of_Substance := 1.0E-02; -- centi constant
|
| /dports/lang/gcc10/gcc-10.3.0/gcc/ada/libgnat/ |
| H A D | s-dgmgop.ads | 137 cmol : constant Amount_Of_Substance := 1.0E-02; -- centi constant
|
| /dports/lang/gcc8/gcc-8.5.0/gcc/ada/libgnat/ |
| H A D | s-dmotpr.ads | 135 cmol : constant Amount_Of_Substance := 1.0E-02; -- centi constant
|
| /dports/lang/gcc11/gcc-11.2.0/gcc/ada/libgnat/ |
| H A D | s-dgmgop.ads | 137 cmol : constant Amount_Of_Substance := 1.0E-02; -- centi constant
|
| /dports/lang/gcc9-aux/gcc-9.1.0/gcc/ada/libgnat/ |
| H A D | s-dgmgop.ads | 137 cmol : constant Amount_Of_Substance := 1.0E-02; -- centi constant
|
| /dports/lang/gcc9-devel/gcc-9-20211007/gcc/ada/libgnat/ |
| H A D | s-dgmgop.ads | 137 cmol : constant Amount_Of_Substance := 1.0E-02; -- centi constant
|