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/dports/science/siesta/siesta-4.1.5/Tests/flos_h2o_meshcutoff/
H A Dconv.lua34 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]
/dports/science/siesta/siesta-4.1.5/Src/
H A Dstate_analysis.F33 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)
H A Dsiesta_master.f90188 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 )
H A Dm_energies.F9037 real(dp):: Etot ! Total electronic energy variable
86 Etot = 0._dp
131 Etot = Ena + Ekin + Enl + Eso - Eions + &
148 FreeE = Etot - kBT * Entropy
H A Deggbox.F8 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
H A Dwrite_md_record.F14 use m_energies, only: Etot, Eharrs, Ekinion
36 Etot_output = Etot
/dports/science/nwchem-data/nwchem-7.0.2-release/src/dimqm/
H A Ddimqm_main.F38 …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,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/dimqm/
H A Ddimqm_main.F38 …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,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/
H A Dwfn1_nxt2_hf_fock.F11 & 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)
H A Dwfn1_nxt_energy_gradient.F15 & 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/recycling/wfn1/
H A Dwfn1_nxt2_hf_fock.F11 & 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)
H A Dwfn1_nxt_energy_gradient.F15 & 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
/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/examples/pseudo-test/reference/
H A Dal.out29 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
H A Das.out44 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
/dports/science/jdftx/jdftx-1.6.0/jdftx/electronic/
H A DVanDerWaals.cpp165 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()
/dports/science/siesta/siesta-4.1.5/Src/Orphans/
H A Dcheck_scf_convergence.F29 use m_energies, only: Etot, EHarrs, Eharrs1
56 Etot = E_KS_Good
67 FreeE = Etot - Temp * Entropy
H A Dcompute_EKS_Harris.F9090 Etot = E0 + DEna + DUscf + DUext + Exc + Ecorrec + Emad + Emm + Emeta
93 E_Harris = Etot + DEharr
96 E_KS_good = Etot
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/tddft/
H A Dtest_ehrenfest_nacl.py32 print('E = ', [i + 1, r, evv.Etot, evv.Ekin, evv.e_coulomb])
35 equal(evv.Etot, -0.10359175317017391, 1e-4)
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/rt_tddft_dimer_charge/
H A Drt_tddft_dimer_charge.out1720 <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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/rt_tddft_dimer_charge/
H A Drt_tddft_dimer_charge.out1720 <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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/example03/reference/
H A Dsi.md2.out253 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 …]
H A Dsi.md2_G3X.out218 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_md/
H A Dbenchmark.out.git.inp=md-pot_extrap2.in229 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 …]
H A Dbenchmark.out.git.inp=md-pot_extrap1.in229 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/examples/pseudo-gen/reference/
H A Dsi_nc.out26 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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