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/dports/science/lammps/lammps-stable_29Sep2021/src/EFF/
H A Dpair_eff_cut.cpp118 eke = epauli = ecoul = 0.0; in compute()
142 ecoul *= qqrd2e; in compute()
149 energy = eke + epauli + ecoul; in compute()
163 pvector[2] += ecoul; in compute()
194 ElecNucNuc(qxq, rc, &ecoul, &fpair); in compute()
202 ElecNucNuc(qxq, rc, &ecoul, &fpair); in compute()
212 ElecNucNuc(qxq, rc, &ecoul, &fpair); in compute()
538 ecoul *= qqrd2e; in compute()
543 energy = ecoul + epauli; in compute()
567 pvector[2] += spline * ecoul; in compute()
[all …]
H A Dpair_eff_inline.h256 inline void ElecNucNuc(double q, double rc, double *ecoul, double *frc) in ElecNucNuc() argument
258 *ecoul += q / rc; in ElecNucNuc()
285 *ecoul += E; in ElecNucElec()
292 inline void ElecElecElec(double rc, double re1, double re2, double *ecoul, double *frc, in ElecElecElec() argument
322 *ecoul += E; in ElecElecElec()
330 inline void ElecCoreNuc(double q, double rc, double re1, double *ecoul, double *frc) in ElecCoreNuc() argument
344 *ecoul += E; in ElecCoreNuc()
350 inline void ElecCoreCore(double q, double rc, double re1, double re2, double *ecoul, double *frc) in ElecCoreCore() argument
366 *ecoul += E; in ElecCoreCore()
372 inline void ElecCoreElec(double q, double rc, double re1, double re2, double *ecoul, double *frc, in ElecCoreElec() argument
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/graveyard/smd-original/
H A Dmd_frce.f1 SUBROUTINE md_frce(ntype,ecoul,eshrt,ebond,ntbond,eshel,ntshel, argument
19 real*8 evdw,ecoul,eshrt,ebond,eshel local
31 ecoul=ewald1
43 ecoul=ecoul+ewald2
82 ecoul=ecoul+ewald3
120 ecoul=ecoul+ewald4
H A Dprint_output.f1 SUBROUTINE print_output(istep,nprnt,ekin,ecoul,eshrt,ebond,eshel) argument
11 real*8 ekin,ecoul,eshrt,ebond,eshel local
22 stppe=ecoul+eshrt+ebond+eshel
31 $ istep,stpte,stpke,stppe,ecoul,eshrt,ebond,eshel,stptmp
/dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/graveyard/smd-original/
H A Dmd_frce.f1 SUBROUTINE md_frce(ntype,ecoul,eshrt,ebond,ntbond,eshel,ntshel, argument
19 real*8 evdw,ecoul,eshrt,ebond,eshel
31 ecoul=ewald1
43 ecoul=ecoul+ewald2
82 ecoul=ecoul+ewald3
120 ecoul=ecoul+ewald4
H A Dprint_output.f1 SUBROUTINE print_output(istep,nprnt,ekin,ecoul,eshrt,ebond,eshel) argument
11 real*8 ekin,ecoul,eshrt,ebond,eshel local
22 stppe=ecoul+eshrt+ebond+eshel
31 $ istep,stpte,stpke,stppe,ecoul,eshrt,ebond,eshel,stptmp
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/graveyard/smd-serial/
H A Dmd_frce.f5 SUBROUTINE md_frce(ntype,ecoul,eshrt,ebond,ntbond,eshel,ntshel, argument
23 real*8 evdw,ecoul,eshrt,ebond,eshel
33 ecoul=ewald1
44 ecoul=ecoul+ewald2
82 ecoul=ecoul+ewald3
120 ecoul=ecoul+ewald4
H A Dprint_output.f5 SUBROUTINE print_output(istep,nprnt,ekin,ecoul,eshrt,ebond,eshel) argument
15 real*8 ekin,ecoul,eshrt,ebond,eshel local
26 stppe=ecoul+eshrt+ebond+eshel
35 $ istep,stpte,stpke,stppe,ecoul,eshrt,ebond,eshel,stptmp
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/graveyard/smd-subgroups/
H A Dmd_frce.f5 SUBROUTINE md_frce(ntype,ecoul,eshrt,ebond,ntbond,eshel,ntshel, argument
23 real*8 evdw,ecoul,eshrt,ebond,eshel
33 ecoul=ewald1
44 ecoul=ecoul+ewald2
82 ecoul=ecoul+ewald3
120 ecoul=ecoul+ewald4
H A Dprint_output.f5 SUBROUTINE print_output(istep,nprnt,ekin,ecoul,eshrt,ebond,eshel) argument
15 real*8 ekin,ecoul,eshrt,ebond,eshel local
26 stppe=ecoul+eshrt+ebond+eshel
35 $ istep,stpte,stpke,stppe,ecoul,eshrt,ebond,eshel,stptmp
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/graveyard/smd-9-10-08/
H A Dmd_frce.f5 SUBROUTINE md_frce(ntype,ecoul,eshrt,ebond,ntbond,eshel,ntshel, argument
23 real*8 evdw,ecoul,eshrt,ebond,eshel
33 ecoul=ewald1
44 ecoul=ecoul+ewald2
82 ecoul=ecoul+ewald3
120 ecoul=ecoul+ewald4
H A Dprint_output.f5 SUBROUTINE print_output(istep,nprnt,ekin,ecoul,eshrt,ebond,eshel) argument
15 real*8 ekin,ecoul,eshrt,ebond,eshel local
26 stppe=ecoul+eshrt+ebond+eshel
35 $ istep,stpte,stpke,stppe,ecoul,eshrt,ebond,eshel,stptmp
/dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/graveyard/smd-serial/
H A Dmd_frce.f5 SUBROUTINE md_frce(ntype,ecoul,eshrt,ebond,ntbond,eshel,ntshel, argument
23 real*8 evdw,ecoul,eshrt,ebond,eshel
33 ecoul=ewald1
44 ecoul=ecoul+ewald2
82 ecoul=ecoul+ewald3
120 ecoul=ecoul+ewald4
H A Dprint_output.f5 SUBROUTINE print_output(istep,nprnt,ekin,ecoul,eshrt,ebond,eshel) argument
15 real*8 ekin,ecoul,eshrt,ebond,eshel local
26 stppe=ecoul+eshrt+ebond+eshel
35 $ istep,stpte,stpke,stppe,ecoul,eshrt,ebond,eshel,stptmp
/dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/graveyard/smd-subgroups/
H A Dmd_frce.f5 SUBROUTINE md_frce(ntype,ecoul,eshrt,ebond,ntbond,eshel,ntshel, argument
23 real*8 evdw,ecoul,eshrt,ebond,eshel
33 ecoul=ewald1
44 ecoul=ecoul+ewald2
82 ecoul=ecoul+ewald3
120 ecoul=ecoul+ewald4
H A Dprint_output.f5 SUBROUTINE print_output(istep,nprnt,ekin,ecoul,eshrt,ebond,eshel) argument
15 real*8 ekin,ecoul,eshrt,ebond,eshel local
26 stppe=ecoul+eshrt+ebond+eshel
35 $ istep,stpte,stpke,stppe,ecoul,eshrt,ebond,eshel,stptmp
/dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/graveyard/smd-9-10-08/
H A Dmd_frce.f5 SUBROUTINE md_frce(ntype,ecoul,eshrt,ebond,ntbond,eshel,ntshel, argument
23 real*8 evdw,ecoul,eshrt,ebond,eshel
33 ecoul=ewald1
44 ecoul=ecoul+ewald2
82 ecoul=ecoul+ewald3
120 ecoul=ecoul+ewald4
H A Dprint_output.f5 SUBROUTINE print_output(istep,nprnt,ekin,ecoul,eshrt,ebond,eshel) argument
15 real*8 ekin,ecoul,eshrt,ebond,eshel local
26 stppe=ecoul+eshrt+ebond+eshel
35 $ istep,stpte,stpke,stppe,ecoul,eshrt,ebond,eshel,stptmp
/dports/science/lammps/lammps-stable_29Sep2021/src/TALLY/
H A Dcompute_pe_mol_tally.cpp92 double ecoul, double, double, double, double) in pair_tally_callback() argument
101 ecoul *= 0.5; in pair_tally_callback()
105 etotal[1] += ecoul; in pair_tally_callback()
108 etotal[3] += ecoul; in pair_tally_callback()
114 etotal[1] += ecoul; in pair_tally_callback()
117 etotal[3] += ecoul; in pair_tally_callback()
H A Dcompute_pe_tally.cpp112 double ecoul, double, double, double, double) in pair_tally_callback() argument
120 ecoul *= 0.5; in pair_tally_callback()
124 etotal[1] += ecoul; in pair_tally_callback()
125 eatom[i][1] += ecoul; in pair_tally_callback()
130 etotal[1] += ecoul; in pair_tally_callback()
131 eatom[j][1] += ecoul; in pair_tally_callback()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/
H A Dxc_getv.F20 Subroutine xc_getv(rtdb, Exc, ecoul,nExc, iVxc_opt, g_xcinv, argument
90 double precision ecoul !< [Output] The Coulomb energy
192 ecoul = 0.5d0*ga_ddot(g_dens(1),g_vxc(2))
230 ecoul = 0.5d0*ga_ddot(g_dens(1),g_tmp(1))
286 ecoul = 0.5d0*( ! Alpha coulomb energy
289 ecoul = ecoul + 0.5d0*( ! Beta coulomb energy
327 ecoul = 0.5d0*( ! Alpha coulomb energy
330 ecoul = ecoul + 0.5d0*( ! Beta coulomb energy
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/
H A Dxc_getv.F20 Subroutine xc_getv(rtdb, Exc, ecoul,nExc, iVxc_opt, g_xcinv, argument
90 double precision ecoul !< [Output] The Coulomb energy
192 ecoul = 0.5d0*ga_ddot(g_dens(1),g_vxc(2))
230 ecoul = 0.5d0*ga_ddot(g_dens(1),g_tmp(1))
286 ecoul = 0.5d0*( ! Alpha coulomb energy
289 ecoul = ecoul + 0.5d0*( ! Beta coulomb energy
327 ecoul = 0.5d0*( ! Alpha coulomb energy
330 ecoul = ecoul + 0.5d0*( ! Beta coulomb energy
/dports/science/lammps/lammps-stable_29Sep2021/src/CORESHELL/
H A Dpair_coul_wolf_cs.cpp41 double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair; in compute() local
48 ecoul = 0.0; in compute()
120 ecoul = v_sh; in compute()
121 if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; in compute()
122 } else ecoul = 0.0; in compute()
125 0.0,ecoul,fpair,delx,dely,delz); in compute()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/
H A Dkrks.py113 ecoul = np.einsum('Kij,Kji', dm, vj).real * .5 * weight
115 ecoul = None
117 vxc = lib.tag_array(vxc, ecoul=ecoul, exc=exc, vj=None, vk=None)
155 tot_e = e1 + vhf.ecoul + vhf.exc
157 self.scf_summary['coul'] = vhf.ecoul.real
159 logger.debug(self, 'E1 = %s Ecoul = %s Exc = %s', e1, vhf.ecoul, vhf.exc)
160 return tot_e.real, vhf.ecoul + vhf.exc
H A Dkuks.py99 ecoul = np.einsum('Kij,Kji', dm[0]+dm[1], vj).real * .5 * weight
101 ecoul = None
103 vxc = lib.tag_array(vxc, ecoul=ecoul, exc=exc, vj=None, vk=None)
115 tot_e = e1 + vhf.ecoul + vhf.exc
117 mf.scf_summary['coul'] = vhf.ecoul.real
119 logger.debug(mf, 'E1 = %s Ecoul = %s Exc = %s', e1, vhf.ecoul, vhf.exc)
120 return tot_e.real, vhf.ecoul + vhf.exc

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