Home
last modified time | relevance | path

Searched defs:etot (Results 1 – 25 of 100) sorted by relevance

1234

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mm/
H A Dmm_cons.F1 subroutine mm_cons_reaction(irtdb,do_grad,etot,g) argument
17 double precision etot local
/dports/science/nwchem-data/nwchem-7.0.2-release/src/mm/
H A Dmm_cons.F1 subroutine mm_cons_reaction(irtdb,do_grad,etot,g) argument
17 double precision etot local
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dmakov_payne.f9015 SUBROUTINE makov_payne( etot ) argument
32 REAL(DP), INTENT(IN) :: etot local
67 SUBROUTINE write_dipole( etot, x0, dipole_el, quadrupole_el, qq ) argument
79 REAL(DP), INTENT(IN) :: etot local
/dports/science/xtb/xtb-6.4.1/src/solv/
H A Dcm5.f9042 ! edited by W. M. Haynes (CRC Press, Boca Raton, FL, 2010), pages 9-49-9-50;
57 & 2.01_wp,1.90_wp,1.84_wp,1.83_wp,1.80_wp,1.80_wp,1.73_wp,1.68_wp, &
/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/
H A Dcpr_loop.f9025 REAL(DP) :: etot local
H A Dmakov_payne.f9013 SUBROUTINE makov_payne(etot) argument
44 REAL(DP) :: corr1, corr2, etot local
H A Dprint_out.f9011 fion, ekinc, temphc, tempp, temps, etot, enthal, econs, econt, & argument
60 REAL(DP), INTENT(IN) :: ekinc, temphc, tempp, etot, enthal, econs, econt local
579 ( ekinc, ekin, epot, etot, tempp, enthal, econs, press, volume ) argument
587 REAL(DP), INTENT(IN) :: ekinc, ekin, epot, etot, tempp local
/dports/lang/gcc10-devel/gcc-10-20211008/libgomp/config/linux/
H A Dproc.c21 You should have received a copy of the GNU General Public License and
52 /* glibc 2.7 and above provide a macro for this. */
H A Dptrlock.c40 __atomic_compare_exchange_n (ptrlock, &oldval, 2, false,
54 while (__atomic_load_n (intptr, MEMMODEL_RELAXED) == 2);
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/tools/
H A Dev.f9069 REAL(DP) :: par(nmaxpar), v0(nmaxpt), etot(nmaxpt), efit(nmaxpt), & variable
242 (npt,in_angstrom,fac,v0,etot,efit,istat,par,npar,emin,chisq, & argument
248 REAL(DP), INTENT(in):: v0(npt), etot(npt), efit(npt), emin, chisq, fac local
464 (npt,fac,v0,etot,efit,istat,par,npar,emin,chisq,filout, ierr) argument
471 REAL(DP), INTENT(in):: v0(npt), etot(npt), efit(npt), emin, chisq, fac local
/dports/science/xtb/xtb-6.4.1/src/gfnff/
H A Dstruc_converter.f9027 & etot,g,sigma) argument
51 real(wp),intent(inout) :: etot local
/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/src/
H A Delsd.f9011 nspin, enl, oc, etot, ekin, encl, ehrt, ecxc, evxt ) argument
30 real(DP), intent(out) :: etot,encl,ekin,ehrt,ecxc,evxt local
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/
H A Dwfn1_nxt_linesearch.F46 & h1,eri,erix,ov,state,grad,etot,tol) argument
70 double precision etot !< [In/Output] The total energy at the minimum local
/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/libxtp/jobcalculators/
H A Dqmmm.cc146 double etot = std::accumulate( in EvalJob() local
180 double etot = 0.0; in EvalJob() local
/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/libxtp/jobcalculators/
H A Dqmmm.cc146 double etot = std::accumulate( in EvalJob() local
180 double etot = 0.0; in EvalJob() local
/dports/science/tinker/tinker/source/
H A Dverlet.f32 real*8 etot,epot local
H A Dbeeman.f43 real*8 etot,eksum,epot local
H A Dbussi.f44 real*8 epot,etot,eksum local
/dports/science/fastjet/fastjet-3.3.4/plugins/ATLASCone/
H A DJetSplitMergeTool.cc76 double etot =0.; in execute() local
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dgopt_f_methods.F372 SUBROUTINE write_cycle_infos(output_unit, it, etot, ediff, pred, rat, step, rad, emin, & argument
376 REAL(KIND=dp), INTENT(IN) :: etot local
449 …SUBROUTINE write_rot_cycle_infos(output_unit, it, etot, ediff, emin, dimer_env, used_time, wildcar… argument
452 REAL(KIND=dp), INTENT(IN) :: etot local
718 REAL(KIND=dp) :: etot local
753 SUBROUTINE write_geo_traj(force_env, root_section, it, etot) argument
758 REAL(KIND=dp), INTENT(IN) :: etot local
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dgopt_f_methods.F372 SUBROUTINE write_cycle_infos(output_unit, it, etot, ediff, pred, rat, step, rad, emin, & argument
376 REAL(KIND=dp), INTENT(IN) :: etot local
449 …SUBROUTINE write_rot_cycle_infos(output_unit, it, etot, ediff, emin, dimer_env, used_time, wildcar… argument
452 REAL(KIND=dp), INTENT(IN) :: etot local
718 REAL(KIND=dp) :: etot local
753 SUBROUTINE write_geo_traj(force_env, root_section, it, etot) argument
758 REAL(KIND=dp), INTENT(IN) :: etot local
/dports/science/xtb/xtb-6.4.1/src/
H A Dscan_driver.f9049 real(wp) :: etot,efix local
/dports/science/lammps/lammps-stable_29Sep2021/src/SHOCK/
H A Dfix_nphug.cpp223 double epot,ekin,etot; in compute_etotal() local
/dports/net/tshark/wireshark-3.6.1/ui/qt/
H A Dsctp_graph_byte_dialog.cpp20 #include <ui/qt/utils/qt_ui_utils.h>
36 ui->setupUi(this);
/dports/science/xtb/xtb-6.4.1/src/type/
H A Ddata.f9067 real(wp) :: etot = 0.0_wp component

1234