| /dports/science/siesta/siesta-4.1.5/Src/ |
| H A D | siesta_master.f90 | 184 subroutine forcesToMaster( na, Etot, fa, stress ) argument
188 real(dp),intent(in):: Etot ! Total energy local
211 subroutine getForcesForMaster( na, Etot, fa, stress ) argument
215 real(dp),intent(out):: Etot ! Total energy local
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| H A D | eggbox.F | 8 subroutine eggbox(task,cell,na,isa,ntm,xa,fa,Etot,eggbox_block) argument
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| H A D | m_energies.F90 | 37 real(dp):: Etot ! Total electronic energy variable
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/ |
| H A D | wfn1_nxt_energy_gradient.F | 15 & erix,ov,ov12,state,grad,Etot) argument
46 double precision Etot !< [Output] The total energy local
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| /dports/biology/protomol/protomol/framework/imd/ |
| H A D | imd.h | 29 float Etot; member
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| /dports/science/jdftx/jdftx-1.6.0/jdftx/electronic/ |
| H A D | VanDerWaals.cpp | 165 double Etot = 0.; //Total VDW Energy in energyAndGrad() local
210 double Etot = 0.; in energyAndGrad() local
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| H A D | RadialSchrodinger.cpp | 125 double Etot = 0.; in compute() local
403 double Etot = atom.compute(F, RadialSchrodinger::Outputs(&n)); in compute() local
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| H A D | SpeciesInfo_readUspp.cpp | 94 double Etot; reader.get(Etot); Etot *= 0.5; //total energy of atom (convert Ryd to Eh) in readUspp() local
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| /dports/science/opensim-core/opensim-core-4.1/OpenSim/Simulation/Test/ |
| H A D | testContactGeometry.cpp | 204 double Etot = mass*((-gravity_vec[1])*pos[1] + 0.5*vel[1]*vel[1]); in testBouncingBall() local
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| /dports/biology/emboss/EMBOSS-6.6.0/emboss/ |
| H A D | antigenic.c | 354 ajint Etot; in antigenic_readAnti() local
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| /dports/science/helfem/HelFEM-21461e9/src/atomic/ |
| H A D | main.cpp | 674 double Ekin=0.0, Epot=0.0, Ecoul=0.0, Exx=0.0, Exc=0.0, Eefield=0.0, Emfield=0.0, Etot=0.0; in main() local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/leps/ |
| H A D | md_driver.F | 27 double precision dt,ek,temp,E1,Etot local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/leps/ |
| H A D | md_driver.F | 27 double precision dt,ek,temp,E1,Etot local
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| /dports/science/helfem/HelFEM-21461e9/src/diatomic/ |
| H A D | main.cpp | 769 double Ekin=0.0, Epot=0.0, Ecoul=0.0, Exx=0.0, Exc=0.0, Eefield=0.0, Emfield=0.0, Etot=0.0; in main() local
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| /dports/science/lammps/lammps-stable_29Sep2021/src/MISC/ |
| H A D | fix_imd.cpp | 383 float Etot; /**< Total energy, in Kcal/mol */ member
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| /dports/science/elmerfem/elmerfem-release-9.0/fem/src/modules/ |
| H A D | ShellSolver.F90 | 237 REAL(KIND=dp) :: Energy(4), MEnergy, SEnergy, BEnergy, Etot local
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