/dports/science/lammps/lammps-stable_29Sep2021/src/EFF/ |
H A D | pair_eff_cut.cpp | 118 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 …]
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H A D | pair_eff_inline.h | 256 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/graveyard/smd-original/ |
H A D | md_frce.f | 1 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
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H A D | print_output.f | 1 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
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/graveyard/smd-original/ |
H A D | md_frce.f | 1 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
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H A D | print_output.f | 1 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
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/graveyard/smd-serial/ |
H A D | md_frce.f | 5 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
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H A D | print_output.f | 5 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
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/graveyard/smd-subgroups/ |
H A D | md_frce.f | 5 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
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H A D | print_output.f | 5 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
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/graveyard/smd-9-10-08/ |
H A D | md_frce.f | 5 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
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H A D | print_output.f | 5 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
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/graveyard/smd-serial/ |
H A D | md_frce.f | 5 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
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H A D | print_output.f | 5 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
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/graveyard/smd-subgroups/ |
H A D | md_frce.f | 5 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
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H A D | print_output.f | 5 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
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/graveyard/smd-9-10-08/ |
H A D | md_frce.f | 5 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
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H A D | print_output.f | 5 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
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/dports/science/lammps/lammps-stable_29Sep2021/src/TALLY/ |
H A D | compute_pe_mol_tally.cpp | 92 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()
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H A D | compute_pe_tally.cpp | 112 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()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/ |
H A D | xc_getv.F | 20 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
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/ |
H A D | xc_getv.F | 20 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
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/dports/science/lammps/lammps-stable_29Sep2021/src/CORESHELL/ |
H A D | pair_coul_wolf_cs.cpp | 41 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()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/ |
H A D | krks.py | 113 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
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H A D | kuks.py | 99 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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