| /dports/science/massxpert/massxpert-c229f4a1abde3c20b83a90e50f9c5d79104dfa5f/lib/ |
| H A D | oligomerPair.cpp | 154 OligomerPair::charge1() in charge1() function in massXpert::OligomerPair
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/tools/manip/ |
| H A D | born.c | 60 double charge1, charge2, dist, dist2, *pos1, *pos2, energy, myenergy; in main() local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/charge/ |
| H A D | pspw_charge.F | 1181 subroutine pspw_charge_Generate_V_qmmm(r1,charge1,n1, argument
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| /dports/science/libghemical/libghemical-3.0.0/src/ |
| H A D | tab_mm_tripos52.cpp | 630 f64 charge1 = atmtab[ref->atmi[0]]->charge; in Init() local
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| H A D | eng1_mm_default.cpp | 1193 f64 charge1 = atmtab[ind1]->charge; in eng1_mm_default_nbt_bp() local
1722 f64 charge1 = atmtab[ind1]->charge; in UpdateTerms() local
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| H A D | eng1_mm_prmfit.cpp | 517 f64 charge1 = atmtab[ind1]->charge; in eng1_mm_prmfit() local
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| H A D | eng1_sf.h | 683 f64 * charge1; // actual charges. variable
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| H A D | tab_mm_default.cpp | 3324 f64 charge1 = atmtab[ref->atmi[0]]->charge; in e_Init() local
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/pw/ |
| H A D | dgs.F | 856 SUBROUTINE dg_get_patch_1(rho0, rhos1, charge1, ex1, ey1, ez1) argument
860 REAL(KIND=dp), INTENT(IN) :: charge1 local
907 SUBROUTINE dg_get_patch_2(rho0, rhos1, rhos2, charge1, charge2, & argument
912 REAL(KIND=dp), INTENT(IN) :: charge1, charge2 local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/pw/ |
| H A D | dgs.F | 856 SUBROUTINE dg_get_patch_1(rho0, rhos1, charge1, ex1, ey1, ez1) argument
860 REAL(KIND=dp), INTENT(IN) :: charge1 local
907 SUBROUTINE dg_get_patch_2(rho0, rhos1, rhos2, charge1, charge2, & argument
912 REAL(KIND=dp), INTENT(IN) :: charge1, charge2 local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/java/ |
| H A D | nwchem_Fragment.java | 355 double charge1 = 0.0; in actionPerformed() local
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| H A D | nwchem_Segment.java | 461 double charge1 = 0.0; in actionPerformed() local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/java/ |
| H A D | nwchem_Fragment.java | 355 double charge1 = 0.0; in actionPerformed() local
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| H A D | nwchem_Segment.java | 461 double charge1 = 0.0; in actionPerformed() local
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| /dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_dftb/ |
| H A D | coulomb.F90 | 702 subroutine addInvRPrimeClusterAsymm(env, nAtom0, nAtom1, coord0, coord1, charge0, charge1,& argument
724 real(dp), intent(in) :: charge1(:) local
1015 subroutine addInvRPrimePeriodicAsymm(env, nAtom0, nAtom1, coord0, coord1, charge0, charge1, rVec,& argument
1037 real(dp), intent(in) :: charge1(:) local
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/libxtp/dftengine/ |
| H A D | dftengine.cc | 885 double charge1 = double(mol[i].getNuccharge()); in NuclearRepulsion() local
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/libxtp/dftengine/ |
| H A D | dftengine.cc | 885 double charge1 = double(mol[i].getNuccharge()); in NuclearRepulsion() local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/charge/ |
| H A D | pspw_charge.F | 1190 subroutine pspw_charge_Generate_V_qmmm(r1,charge1,n1, argument
1193 real*8 r1(3,*),charge1(*) local
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/src/ |
| H A D | atomic_paw.f90 | 94 chargeps(ndmx,2), charge1(ndmx,2), charge1ps(ndmx,2), & ! charges. local
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