/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mm/ |
H A D | mm_cons.F | 1 subroutine mm_cons_reaction(irtdb,do_grad,etot,g) argument 17 double precision etot local
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/mm/ |
H A D | mm_cons.F | 1 subroutine mm_cons_reaction(irtdb,do_grad,etot,g) argument 17 double precision etot local
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | makov_payne.f90 | 15 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
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/dports/science/xtb/xtb-6.4.1/src/solv/ |
H A D | cm5.f90 | 42 ! 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, &
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/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/ |
H A D | cpr_loop.f90 | 25 REAL(DP) :: etot local
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H A D | makov_payne.f90 | 13 SUBROUTINE makov_payne(etot) argument 44 REAL(DP) :: corr1, corr2, etot local
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H A D | print_out.f90 | 11 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
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/dports/lang/gcc10-devel/gcc-10-20211008/libgomp/config/linux/ |
H A D | proc.c | 21 You should have received a copy of the GNU General Public License and 52 /* glibc 2.7 and above provide a macro for this. */
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H A D | ptrlock.c | 40 __atomic_compare_exchange_n (ptrlock, &oldval, 2, false, 54 while (__atomic_load_n (intptr, MEMMODEL_RELAXED) == 2);
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/tools/ |
H A D | ev.f90 | 69 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
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/dports/science/xtb/xtb-6.4.1/src/gfnff/ |
H A D | struc_converter.f90 | 27 & etot,g,sigma) argument 51 real(wp),intent(inout) :: etot local
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/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/src/ |
H A D | elsd.f90 | 11 nspin, enl, oc, etot, ekin, encl, ehrt, ecxc, evxt ) argument 30 real(DP), intent(out) :: etot,encl,ekin,ehrt,ecxc,evxt local
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/ |
H A D | wfn1_nxt_linesearch.F | 46 & h1,eri,erix,ov,state,grad,etot,tol) argument 70 double precision etot !< [In/Output] The total energy at the minimum local
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/libxtp/jobcalculators/ |
H A D | qmmm.cc | 146 double etot = std::accumulate( in EvalJob() local 180 double etot = 0.0; in EvalJob() local
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/libxtp/jobcalculators/ |
H A D | qmmm.cc | 146 double etot = std::accumulate( in EvalJob() local 180 double etot = 0.0; in EvalJob() local
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/dports/science/tinker/tinker/source/ |
H A D | verlet.f | 32 real*8 etot,epot local
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H A D | beeman.f | 43 real*8 etot,eksum,epot local
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H A D | bussi.f | 44 real*8 epot,etot,eksum local
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/dports/science/fastjet/fastjet-3.3.4/plugins/ATLASCone/ |
H A D | JetSplitMergeTool.cc | 76 double etot =0.; in execute() local
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | gopt_f_methods.F | 372 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
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | gopt_f_methods.F | 372 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
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/dports/science/xtb/xtb-6.4.1/src/ |
H A D | scan_driver.f90 | 49 real(wp) :: etot,efix local
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/dports/science/lammps/lammps-stable_29Sep2021/src/SHOCK/ |
H A D | fix_nphug.cpp | 223 double epot,ekin,etot; in compute_etotal() local
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/dports/net/tshark/wireshark-3.6.1/ui/qt/ |
H A D | sctp_graph_byte_dialog.cpp | 20 #include <ui/qt/utils/qt_ui_utils.h> 36 ui->setupUi(this);
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/dports/science/xtb/xtb-6.4.1/src/type/ |
H A D | data.f90 | 67 real(wp) :: etot = 0.0_wp component
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