/dports/science/siesta/siesta-4.1.5/Tests/flos_h2o_meshcutoff/ |
H A D | conv.lua | 34 local Etot = flos.Array.zeros(#cutoff) 73 Etot[icutoff] = siesta.E.total 93 file:write( ("%8.3e %17.10e %17.10e\n"):format(cutoff[1], Etot[1], 0.) ) 95 file:write( ("%8.3e %17.10e %17.10e\n"):format(cutoff[i], Etot[i], Etot[i]-Etot[i-1]) ) 118 Etot[icutoff] = Etot[icutoff-1]
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/dports/science/siesta/siesta-4.1.5/Src/ |
H A D | state_analysis.F | 33 use m_energies, only: Etot, FreeE, Eharrs, FreeEHarris, Entropy 70 FreeE = Etot - Temp * Entropy 77 & write(6,"(/a,f14.4)") 'siesta: E_KS(eV) = ', Etot/eV 79 call cmlAddProperty(xf=mainXML, value=Etot/eV, 96 call eggbox( 'energy', ucell, na_u, isa, ntm, xa, fa, Etot, 98 FreeE = Etot - Temp * Entropy 100 & write(6,"(/a,f14.4)") 'siesta: E_KS - E_eggbox = ',Etot/eV 101 if (cml_p) call cmlAddProperty(xf=mainXML, value=Etot/eV, 114 call eggbox('forces',ucell,na_u,isa,ntm,xa,fa,Etot,eggbox_block)
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H A D | siesta_master.f90 | 188 real(dp),intent(in):: Etot ! Total energy local 195 energy = Etot 203 if ( iface == "pipe") call forcesToPipe( na, Etot, fa, stress ) 204 if ( iface == "socket") call forcesToSocket( na, Etot, fa, stress ) 215 real(dp),intent(out):: Etot ! Total energy local 222 Etot = energy * fdf_convfac( siesta_eunit, master_eunit )
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H A D | m_energies.F90 | 37 real(dp):: Etot ! Total electronic energy variable 86 Etot = 0._dp 131 Etot = Ena + Ekin + Enl + Eso - Eions + & 148 FreeE = Etot - kBT * Entropy
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H A D | eggbox.F | 8 subroutine eggbox(task,cell,na,isa,ntm,xa,fa,Etot,eggbox_block) argument 43 real(dp) cell(3,3), fa(3,na), xa(3,na), Etot 205 Etot=Etot-E*escale
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H A D | write_md_record.F | 14 use m_energies, only: Etot, Eharrs, Ekinion 36 Etot_output = Etot
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/dimqm/ |
H A D | dimqm_main.F | 38 …double precision Etot(3, nDIM) ! Total QM electric field (electrons + nuclei) felt at each DIM … 75 Etot = ZERO 148 Etot = EqmE 149 call daxpy(i3, ONE, dbl_mb(k_eqmn), 1, Etot, 1) 157 call dimqm_f2d(rtdb, Etot, muind, dbl_mb(k_muold), dimxyz, 1, 160 call dimqm_f2d(rtdb, Etot, muind, dbl_mb(k_muold), dimxyz, 1,
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/dimqm/ |
H A D | dimqm_main.F | 38 …double precision Etot(3, nDIM) ! Total QM electric field (electrons + nuclei) felt at each DIM … 75 Etot = ZERO 148 Etot = EqmE 149 call daxpy(i3, ONE, dbl_mb(k_eqmn), 1, Etot, 1) 157 call dimqm_f2d(rtdb, Etot, muind, dbl_mb(k_muold), dimxyz, 1, 160 call dimqm_f2d(rtdb, Etot, muind, dbl_mb(k_muold), dimxyz, 1,
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/ |
H A D | wfn1_nxt2_hf_fock.F | 11 & erix,ov,ov12,ovm12,state,fock,grad,Etot,levelshift) 41 double precision Etot !< [Output] The total energy 88 & erix,ov,ov12,ovm12,state,fock,grad,Etot,levelshift)
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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 199 Etot = Enuc + E1el + E2elC + E2elX + ELo + ELn 207 write(*,*)'Etot = ',Etot
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/recycling/wfn1/ |
H A D | wfn1_nxt2_hf_fock.F | 11 & erix,ov,ov12,ovm12,state,fock,grad,Etot,levelshift) 41 double precision Etot !< [Output] The total energy 88 & erix,ov,ov12,ovm12,state,fock,grad,Etot,levelshift)
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H A D | wfn1_nxt_energy_gradient.F | 15 & erix,ov,ov12,state,grad,Etot) 46 double precision Etot !< [Output] The total energy 199 Etot = Enuc + E1el + E2elC + E2elX + ELo + ELn 207 write(*,*)'Etot = ',Etot
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/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/examples/pseudo-test/reference/ |
H A D | al.out | 29 Etot = -482.618012 Ry, -241.309006 Ha, -6566.351986 eV 73 Etot = -482.618012 Ry, -241.309006 Ha, -6566.351986 eV 105 Etot = -482.241535 Ry, -241.120768 Ha, -6561.229767 eV 149 Etot = -482.241535 Ry, -241.120768 Ha, -6561.229767 eV 181 Etot = -482.187564 Ry, -241.093782 Ha, -6560.495449 eV 225 Etot = -482.187564 Ry, -241.093782 Ha, -6560.495449 eV 257 Etot = -481.762716 Ry, -240.881358 Ha, -6554.715103 eV 301 Etot = -481.762716 Ry, -240.881358 Ha, -6554.715103 eV
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H A D | as.out | 44 Etot = -4515.764861 Ry, -2257.882431 Ha, -61440.105535 eV 98 Etot = -4515.764861 Ry, -2257.882431 Ha, -61440.105535 eV 145 Etot = -4515.062400 Ry, -2257.531200 Ha, -61430.548061 eV 199 Etot = -4515.062400 Ry, -2257.531200 Ha, -61430.548061 eV 248 Etot = -4515.092309 Ry, -2257.546155 Ha, -61430.954999 eV 302 Etot = -4515.092309 Ry, -2257.546155 Ha, -61430.954999 eV 351 Etot = -4514.338619 Ry, -2257.169310 Ha, -61420.700523 eV 405 Etot = -4514.338619 Ry, -2257.169310 Ha, -61420.700523 eV 454 Etot = -4514.338619 Ry, -2257.169310 Ha, -61420.700523 eV 508 Etot = -4514.338619 Ry, -2257.169310 Ha, -61420.700523 eV
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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 181 Etot -= cellWeight * scaleFac * vdwPairEnergyAndGrad(r, C6, R0, E_r, e->iInfo.ljOverride); in energyAndGrad() 194 mpiWorld->allReduce(Etot, MPIUtil::ReduceSum, true); in energyAndGrad() 203 return Etot; in energyAndGrad() 210 double Etot = 0.; in energyAndGrad() local 230 Etot += gInfo.dV * dot(Ntilde[j], E_Ntilde); //accumulate into total energy in energyAndGrad() 249 return Etot; in energyAndGrad()
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/dports/science/siesta/siesta-4.1.5/Src/Orphans/ |
H A D | check_scf_convergence.F | 29 use m_energies, only: Etot, EHarrs, Eharrs1 56 Etot = E_KS_Good 67 FreeE = Etot - Temp * Entropy
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H A D | compute_EKS_Harris.F90 | 90 Etot = E0 + DEna + DUscf + DUext + Exc + Ecorrec + Emad + Emm + Emeta 93 E_Harris = Etot + DEharr 96 E_KS_good = Etot
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/tddft/ |
H A D | test_ehrenfest_nacl.py | 32 print('E = ', [i + 1, r, evv.Etot, evv.Ekin, evv.e_coulomb]) 35 equal(evv.Etot, -0.10359175317017391, 1e-4)
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/rt_tddft_dimer_charge/ |
H A D | rt_tddft_dimer_charge.out | 1720 <rt_tddft>: 0.00000 -2.154664536954E+000 # Etot 1745 <rt_tddft>: 0.20000 -2.154664537377E+000 # Etot 1770 <rt_tddft>: 0.40000 -2.154664531807E+000 # Etot 1795 <rt_tddft>: 0.60000 -2.154664532302E+000 # Etot 1820 <rt_tddft>: 0.80000 -2.154664534122E+000 # Etot 1845 <rt_tddft>: 1.00000 -2.154664537093E+000 # Etot 1870 <rt_tddft>: 1.20000 -2.154664540635E+000 # Etot 1895 <rt_tddft>: 1.40000 -2.154664544256E+000 # Etot 1920 <rt_tddft>: 1.60000 -2.154664547745E+000 # Etot 1945 <rt_tddft>: 1.80000 -2.154664551002E+000 # Etot [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/rt_tddft_dimer_charge/ |
H A D | rt_tddft_dimer_charge.out | 1720 <rt_tddft>: 0.00000 -2.154664536954E+000 # Etot 1745 <rt_tddft>: 0.20000 -2.154664537377E+000 # Etot 1770 <rt_tddft>: 0.40000 -2.154664531807E+000 # Etot 1795 <rt_tddft>: 0.60000 -2.154664532302E+000 # Etot 1820 <rt_tddft>: 0.80000 -2.154664534122E+000 # Etot 1845 <rt_tddft>: 1.00000 -2.154664537093E+000 # Etot 1870 <rt_tddft>: 1.20000 -2.154664540635E+000 # Etot 1895 <rt_tddft>: 1.40000 -2.154664544256E+000 # Etot 1920 <rt_tddft>: 1.60000 -2.154664547745E+000 # Etot 1945 <rt_tddft>: 1.80000 -2.154664551002E+000 # Etot [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/example03/reference/ |
H A D | si.md2.out | 253 Ekin + Etot (const) = -14.44793733 Ry 330 Ekin + Etot (const) = -14.44793745 Ry 399 Ekin + Etot (const) = -14.44793780 Ry 458 Ekin + Etot (const) = -14.44793835 Ry 537 Ekin + Etot (const) = -14.44793904 Ry 616 Ekin + Etot (const) = -14.44793983 Ry 695 Ekin + Etot (const) = -14.44794067 Ry 754 Ekin + Etot (const) = -14.44794149 Ry 833 Ekin + Etot (const) = -14.44794223 Ry 912 Ekin + Etot (const) = -14.44794284 Ry [all …]
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H A D | si.md2_G3X.out | 218 Ekin + Etot (const) = -15.54395126 Ry 287 Ekin + Etot (const) = -15.54395129 Ry 368 Ekin + Etot (const) = -15.54395139 Ry 439 Ekin + Etot (const) = -15.54395154 Ry 530 Ekin + Etot (const) = -15.54395174 Ry 611 Ekin + Etot (const) = -15.54395198 Ry 702 Ekin + Etot (const) = -15.54395225 Ry 783 Ekin + Etot (const) = -15.54395253 Ry 864 Ekin + Etot (const) = -15.54395281 Ry 955 Ekin + Etot (const) = -15.54395308 Ry [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_md/ |
H A D | benchmark.out.git.inp=md-pot_extrap2.in | 229 Ekin + Etot (const) = -14.44793733 Ry 306 Ekin + Etot (const) = -14.44793745 Ry 373 Ekin + Etot (const) = -14.44793780 Ry 430 Ekin + Etot (const) = -14.44793835 Ry 497 Ekin + Etot (const) = -14.44793904 Ry 574 Ekin + Etot (const) = -14.44793983 Ry 631 Ekin + Etot (const) = -14.44794066 Ry 708 Ekin + Etot (const) = -14.44794148 Ry 775 Ekin + Etot (const) = -14.44794222 Ry 842 Ekin + Etot (const) = -14.44794282 Ry [all …]
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H A D | benchmark.out.git.inp=md-pot_extrap1.in | 229 Ekin + Etot (const) = -14.44793733 Ry 306 Ekin + Etot (const) = -14.44793745 Ry 373 Ekin + Etot (const) = -14.44793780 Ry 440 Ekin + Etot (const) = -14.44793836 Ry 507 Ekin + Etot (const) = -14.44793908 Ry 574 Ekin + Etot (const) = -14.44793991 Ry 641 Ekin + Etot (const) = -14.44794078 Ry 708 Ekin + Etot (const) = -14.44794163 Ry 775 Ekin + Etot (const) = -14.44794241 Ry 832 Ekin + Etot (const) = -14.44794305 Ry [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/examples/pseudo-gen/reference/ |
H A D | si_nc.out | 26 Etot = -578.191762 Ry, -289.095881 Ha, -7866.698987 eV 80 Etot = -578.191762 Ry, -289.095881 Ha, -7866.698987 eV 122 Etot = -578.191762 Ry, -289.095881 Ha, -7866.698987 eV
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