|
| subroutine | particles::writesomepropertytoparticle (someParticle, someName, someModus, someValue, pDeallocator) |
| |
| subroutine | particles::getpropertybykeyword (someParticle, propertyName, prop) |
| | Returns the attribute of the atom with the matching property name. More...
|
| |
| class(*) function, pointer | particles::getpropertybykeyword_fn (someParticle, propertyName) |
| | Same as above, but can be used as a function. More...
|
| |
| subroutine | particles::removepropertybykeyword (someParticle, propertyName) |
| | Deallocates a property in the attribute list if it exists. If it doesn't, does nothing. More...
|
| |
| subroutine | particles::purgepropertybykeyword (someParticle, propertyName) |
| | Deallocates a property in the attribute list if it exists. If it doesn't, does nothing. More...
|
| |
| type(particle) function, pointer | particles::getparticlefromsystem (system, particleID) |
| |
| type(node) function, pointer | particles::getparticlesystem (someParticle) |
| |
| real function, pointer | particles::getmadelungpotential (someParticle) |
| |
| type(particle) function, pointer | particles::getparticlepreimage (someParticle) |
| | Wrapper to get the preimage of a symmetric particle. More...
|
| |
| type(list) function, pointer | particles::getparticleimages (someParticle) |
| |
| type(point) function, pointer | particles::getparticlepoint (someParticle) |
| |
| integer function, pointer | particles::getatomicnumber (someParticle) |
| |
| integer function, pointer | particles::getnumberofatoms (someParticle) |
| |
| integer function, pointer | particles::getnumberofelectrons (someParticle) |
| |
| real function, pointer | particles::getweight (someParticle) |
| |
| real function, pointer | particles::getcorecharge (someParticle) |
| |
| real function, pointer | particles::getelectronaffinity (someParticle) |
| |
| real function, pointer | particles::getpotentialofionization (someParticle) |
| |
| type(chargedistribution) function, pointer | particles::getchargeparameters (someParticle) |
| |
| type(lennardjonesparameters) function, pointer | particles::getlennardjonesparameters (someParticle) |
| |
| real function | particles::getatomicmass (p) |
| |
| subroutine | particles::particlelisttoarrayptr (particle_list, particle_array) |
| |
| subroutine | particles::particlelisttoarray (particle_list, particle_array) |
| |
| subroutine | particles::particlearrayptrtolist (particle_array, particle_list) |
| |
| subroutine | particles::particlearraytolist (particle_array, particle_list) |
| |
| real function | particles::distancebetweenparticles (particle1, particle2) |
| | Returns the distance between particles 1 ans 2. More...
|
| |
| real function | particles::anglebetweenthreeparticles (particle1, particle2, particle3) |
| | Returns the angle created by particles 123. More...
|
| |
| subroutine | particles::geteuleranglesforrotationconnectedwithlocalframe (atom1, atom2, alpha, beta, gamma) |
| | Returns Euler angles (ZYZ) which rotate a Z unit vector to align with bond atom1 -> atom2. More...
|
| |
| subroutine | particles::getcayleykleinforrotationconnectedtolocalframe (atom1, atom2, ck_a, ck_b) |
| |
| subroutine | particles::geteuleranglesforrotationconnectedwithparticle (someParticle, alpha, beta, gamma) |
| |
| subroutine | particles::getcayleykleinforrotationconnectedwithparticle (someParticle, a, b) |
| |
| logical function | particles::isatom (CurrentParticle) |
| |
| logical function | particles::isconditionsatisfiedforparticle (CurrentParticle) |
| |
| logical function | particles::iscondition_0_satisfiedforparticle (CurrentParticle) |
| |
| logical function | particles::iscondition_1_satisfiedforparticle (CurrentParticle, a) |
| |
| logical function | particles::issomethingtrueaboutparticle (CurrentParticle, pSomething) |
| |
| subroutine | particles::dosomethingtoparticle (CurrentParticle) |
| |
| subroutine | particles::sumparticlepropertyrecursively (someParticle, summ) |
| |
| subroutine | particles::sumparticleproperty (someParticle, summ) |
| |
| subroutine | particles::getatomarrayptr (tree, atomArray) |
| | Returns a particle_ptr array of all atoms in the given tree. More...
|
| |
| subroutine | particles::getatomarray (tree, atomArray) |
| | Returns a particleArray variable containing all atoms in the given tree. More...
|
| |
| subroutine | particles::getatomlist (tree, atomList) |
| | Returns a list of all atoms in the given tree. More...
|
| |
| subroutine | particles::getatomlist_node (tree, arg) |
| |
| type(particle) function, pointer | particles::particle_from_polymorphic (x) |
| | Converts a polymorphic pointer to a particle pointer if possible, else returns a null-pointer. More...
|
| |
| type(particle_ptr) function, pointer | particles::particle_ptr_from_polymorphic (x) |
| | Converts a polymorphic pointer to a particle pointer if possible, else returns a null-pointer. More...
|
| |
| subroutine | particles::searchatoms (someParticle, atoms) |
| |
| subroutine | particles::getatoms (someParticle, atoms) |
| |
| subroutine | particles::searchdatoms (someParticle, atoms) |
| |
| subroutine | particles::getdatom (someParticle, atoms) |
| |
| subroutine | particles::searchfatoms (someParticle, atoms) |
| |
| subroutine | particles::getfatom (someParticle, atoms) |
| |
| subroutine | particles::getinteratomicdistances (molecule, interatomicDistances) |
| |
| subroutine | particles::searchbondingatoms (atoms, interatomicDistances, bondingAtoms) |
| |
| real function, dimension(3) | particles::get_connecting_vector_coeffs (atom1, atom2) |
| |
| real function, dimension(3) | particles::get_connecting_unitvector_coeffs (atom1, atom2) |
| |
| type(vector) function, pointer | particles::getunitvectorofbondconnectingatoms (atom1, atom2) |
| |
| subroutine | particles::typicalbondlenghts (n, k, BondLenght) |
| |
| subroutine | particles::sum2particlespropertyrecursively (someParticle1, someParticle2, summ) |
| |
| subroutine | particles::sum2particlesproperty (someParticle1, someParticle2, summ) |
| |
| type(unitcell) function, pointer | particles::getunitcell (system) |
| | Return pointer to unit cell of a crystal. More...
|
| |
| subroutine | particles::writegeometry_poscar (system) |
| |
| subroutine | particles::deallocate_particle (pParticle) |
| | Deallocates all fields of the given particle to prevent memory leaks. More...
|
| |
| subroutine | particles::deallocate_particlearray (pParticleArray) |
| | Deallocates a particleArray. More...
|
| |
| subroutine | particles::deallocate_interatomicdistance (pInteratomicDistance) |
| | Dealloctaes a variable of type :: interatomicDistance. Does not deallocate the particles it points to. More...
|
| |
1.9.2