| /dports/science/bagel/bagel-1.2.2/src/pt2/mp2/ |
| H A D | mp2grad.h | 45 const std::vector<double>& dipole() const { return dipole_; } in dipole() function
46 double dipole(const int i) const { return dipole_[i]; } in dipole() function
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| /dports/science/jmol/jmol-14.32.7/src/org/jmol/shapespecial/ |
| H A D | Dipoles.java | 387 private void setPropertyFor(int tok, Dipole dipole, int iValue, float fValue) { in setPropertyFor()
504 Dipole dipole = findAtomDipole(atom1, atom2, true); in setDipoleAtoms() local
523 private boolean isSameAtoms(Dipole dipole, String dipoleInfo) { in isSameAtoms()
544 private void deleteDipole(Dipole dipole) { in deleteDipole()
603 Dipole dipole = dipoles[i]; in dumpDipoles() local
646 Dipole dipole = dipoles[i]; in getShapeDetail() local
682 Dipole dipole = dipoles[i]; in setModelVisibilityFlags() local
703 Dipole dipole = dipoles[i]; in getShapeState() local
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| /dports/science/bagel/bagel-1.2.2/src/grad/ |
| H A D | gradeval.h | 84 const std::vector<double>& dipole() const { return dipole_; } in dipole() function
85 double dipole(int i) const { return dipole_[i]; } in dipole() function
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/ |
| H A D | dipole.F | 11 subroutine Calculate_Dipole(ispin,ne,n2ft3d,dn,dipole) argument
16 real*8 dipole(3) local
343 subroutine Calculate_Molecular_Dipole(ispin,ne,n2ft3d,dn,dipole) argument
348 real*8 dipole(3) local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psi/ |
| H A D | dipole.F | 11 subroutine Calculate_Dipole(ispin,ne,n2ft3d,dn,dipole) argument
16 real*8 dipole(3) local
345 subroutine Calculate_Molecular_Dipole(ispin,ne,n2ft3d,dn,dipole) argument
350 real*8 dipole(3) local
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| /dports/science/xtb/xtb-6.4.1/src/io/writer/ |
| H A D | gaussian.f90 | 44 subroutine writeResultsGaussianExternal(unit, energy, dipole, gradient) argument
47 real(wp), intent(in) :: dipole(:) local
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| /dports/science/bagel/bagel-1.2.2/src/multi/casscf/ |
| H A D | casgrad.cc | 73 Dipole dipole(geom_, make_shared<Matrix>(*ref_->coeff() * *dtot ^ *ref_->coeff()), dmlabel); in compute_dipole() local
89 Dipole dipole(geom_, make_shared<Matrix>(*ref_->coeff() * *dtot ^ *ref_->coeff()), dmlabel); in compute_dipole() local
249 Dipole dipole(geom_, make_shared<Matrix>(ocoeff * *rdms ^ ocoeff), tdmlabel); in compute() local
258 Dipole dipole(geom_, make_shared<Matrix>(ocoeff * *rdms ^ ocoeff), "Unrelaxed"); in compute() local
293 Dipole dipole(geom_, dtotao, "Relaxed"); in compute() local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | grrm_utils.F | 40 SUBROUTINE write_grrm(iounit, particles, energy, dipole, hessian, dipder, polar) argument
45 REAL(KIND=dp), DIMENSION(3), INTENT(IN), OPTIONAL :: dipole local
|
| /dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/ |
| H A D | compute_dipole.f90 | 14 SUBROUTINE compute_dipole( nnr, rho, r0, dipole, quadrupole ) argument
32 REAL(DP), INTENT(OUT) :: dipole(0:3), quadrupole(3) local
|
| /dports/science/py-pyscf/pyscf-2.0.1/examples/agf2/ |
| H A D | 02-dfagf2.py | 39 dipole = [0.0, 0.0, 0.0] variable
|
| /dports/science/jmol/jmol-14.32.7/src/org/jmol/renderspecial/ |
| H A D | DipolesRenderer.java | 83 Dipole dipole = dipoles.dipoles[i]; in render() local
93 private boolean renderDipoleVector(Dipole dipole, BS vis) { in renderDipoleVector()
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| /dports/science/bagel/bagel-1.2.2/src/mat1e/rel/ |
| H A D | relhcore.cc | 63 RelDipole dipole(geom_); in compute_() local
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| /dports/science/bagel/bagel-1.2.2/src/smith/ |
| H A D | caspt2grad.cc | 115 Dipole dipole(geom_, dtotao, dmlabel); in compute_dipole() local
133 Dipole dipole(geom_, dtotao, dmlabel); in compute_dipole() local
320 Dipole dipole(geom_, dtotao, tdmlabel); in compute() local
330 Dipole dipole(geom_, dtotao, "CASPT2 unrelaxed"); in compute() local
397 Dipole dipole(geom_, dtotao, "CASPT2 relaxed"); in compute() local
|
| /dports/science/berkeleygw/BGW-2.0.0/bin/ |
| H A D | sum_degenerate_excitons.py | 22 dipole = float(linesplit[1]) variable
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ |
| H A D | tce_nud1.F | 1 subroutine tce_nud1(dipole) argument
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ |
| H A D | tce_nud1.F | 1 subroutine tce_nud1(dipole) argument
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| /dports/science/lammps/lammps-stable_29Sep2021/src/ |
| H A D | compute_dipole_chunk.h | 50 double **dipole, **dipoleall; variable
|
| /dports/science/bagel/bagel-1.2.2/src/mat1e/ |
| H A D | dipolematrix.cc | 41 DipoleBatch dipole(input, mol); in computebatch() local
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | grrm_utils.F | 46 SUBROUTINE write_grrm(iounit, force_env, particles, energy, dipole, hessian, dipder, polar, & argument
53 REAL(KIND=dp), DIMENSION(3), INTENT(IN), OPTIONAL :: dipole local
|
| /dports/science/siesta/siesta-4.1.5/Src/ |
| H A D | dipole.F90 | 366 real(dp), intent(in) :: dipole(3) local
382 real(dp) :: dipole(3) local
389 subroutine dipole_charge( cell, dvol, ntm, ntml, nsm, drho, X0, dipole) argument
425 real(dp), intent(out) :: dipole(3) local
518 subroutine dipole_potential(cell, na_u, isa, xa, ntm, ntml, nsm, dip_vacuum, V, dipole) argument
567 real(dp), intent(out) :: dipole(3) local
|
| /dports/science/xtb/xtb-6.4.1/src/extern/ |
| H A D | mopac.f90 | 149 subroutine runMopac(env,nat,at,xyz,energy,gradient,dipole) argument
157 real(wp),intent(out) :: dipole(3) local
|
| /dports/science/octopus/octopus-10.5/src/utils/ |
| H A D | infrared.F90 | 126 subroutine read_dipole(dipole) argument
|
| /dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
| H A D | ewald_dipole.f90 | 10 SUBROUTINE ewald_dipole( tens, dipole ) argument
30 REAL(DP) :: dipole(ntyp) local
|
| /dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/include/cantera/transport/ |
| H A D | TransportData.h | 86 double dipole; variable
|
| /dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/src/transport/ |
| H A D | TransportData.cpp | 184 double dipole = 0.0; in setupGasTransportData() local
210 double dipole = node.getDouble("dipole", 0.0); in setupGasTransportData() local
|