| /dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
| H A D | ewald.f90 | 10 FUNCTION ewald( alat, nat, ntyp, ityp, zv, at, bg, tau, omega, g, & function
57 REAL(DP) :: ewald local
|
| H A D | electrons.f90 | 465 REAL(DP), EXTERNAL :: ewald, get_clock local
|
| H A D | pw2casino_write.f90 | 58 REAL (DP), EXTERNAL :: ewald, w1gauss local
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/ |
| H A D | roks.py | 51 exxdiv=getattr(__config__, 'pbc_scf_SCF_exxdiv', 'ewald')):
|
| H A D | kroks.py | 48 exxdiv=getattr(__config__, 'pbc_scf_SCF_exxdiv', 'ewald')):
|
| H A D | uks.py | 124 exxdiv=getattr(__config__, 'pbc_scf_SCF_exxdiv', 'ewald')):
|
| H A D | kukspu.py | 120 exxdiv=getattr(__config__, 'pbc_scf_SCF_exxdiv', 'ewald'),
|
| H A D | krks.py | 136 exxdiv=getattr(__config__, 'pbc_scf_SCF_exxdiv', 'ewald')):
|
| H A D | kuks.py | 134 exxdiv=getattr(__config__, 'pbc_scf_SCF_exxdiv', 'ewald')):
|
| H A D | krkspu.py | 231 exxdiv=getattr(__config__, 'pbc_scf_SCF_exxdiv', 'ewald'),
|
| H A D | rks.py | 197 exxdiv=getattr(__config__, 'pbc_scf_SCF_exxdiv', 'ewald')):
|
| /dports/science/jdftx/jdftx-1.6.0/jdftx/core/ |
| H A D | Coulomb.h | 168 std::shared_ptr<Ewald> ewald; variable
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/ |
| H A D | rohf.py | 50 exxdiv=getattr(__config__, 'pbc_scf_SCF_exxdiv', 'ewald')):
|
| H A D | kghf.py | 119 exxdiv=getattr(__config__, 'pbc_scf_SCF_exxdiv', 'ewald')):
|
| H A D | uhf.py | 115 exxdiv=getattr(__config__, 'pbc_scf_SCF_exxdiv', 'ewald')):
|
| H A D | krohf.py | 268 exxdiv=getattr(__config__, 'pbc_scf_SCF_exxdiv', 'ewald')):
|
| H A D | kuhf.py | 384 exxdiv=getattr(__config__, 'pbc_scf_SCF_exxdiv', 'ewald')):
|
| H A D | hf.py | 501 exxdiv=getattr(__config__, 'pbc_scf_SCF_exxdiv', 'ewald')):
|
| H A D | khf.py | 464 exxdiv=getattr(__config__, 'pbc_scf_SCF_exxdiv', 'ewald')):
|
| /dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/ |
| H A D | do_shift_ew.f90 | 48 real(DP) :: ewald local
|
| /dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/ |
| H A D | qexsd.f90 | 447 etot, eband, ehart, vtxc, etxc, ewald, degauss, demet, forces, & argument
460 etxc, ewald, scf_error, forces(3,nat), stress(3,3) local
|
| H A D | qexsd_init.f90 | 915 SUBROUTINE qexsd_init_total_energy(obj, etot, eband, ehart, vtxc, etxc, ewald, degauss, demet, & argument
924 REAL(DP),OPTIONAL,INTENT(IN) :: ewald,demet, eband, degauss local
|
| H A D | qes_init_module.f90 | 2903 SUBROUTINE qes_init_total_energy(obj, tagname, etot, eband, ehart, vtxc, etxc, ewald, demet,& argument
2915 REAL(DP),OPTIONAL,INTENT(IN) :: ewald local
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/gto/ |
| H A D | cell.py | 738 def ewald(cell, ew_eta=None, ew_cut=None): function
1617 ewald = ewald variable in Cell
|
| /dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_dftb/ |
| H A D | coulomb.F90 | 1348 function ewald(rr, rVec, gVec, alpha, vol, blurWidth, epsSoften) function
1373 real(dp) :: ewald local
|