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Searched refs:eps14 (Results 1 – 25 of 38) sorted by relevance

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/dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/
H A Dpair_lj_charmm_coul_charmm.cpp55 memory->destroy(eps14); in ~PairLJCharmmCoulCharmm()
205 memory->create(eps14,n+1,n+1,"pair:eps14"); in allocate()
267 eps14[i][j] = eps14_one; in coeff()
316 eps14[i][j] = mix_energy(eps14[i][i],eps14[j][j], in init_one()
327 lj14_1[i][j] = 48.0 * eps14[i][j] * pow(sigma14[i][j],12.0); in init_one()
328 lj14_2[i][j] = 24.0 * eps14[i][j] * pow(sigma14[i][j],6.0); in init_one()
329 lj14_3[i][j] = 4.0 * eps14[i][j] * pow(sigma14[i][j],12.0); in init_one()
330 lj14_4[i][j] = 4.0 * eps14[i][j] * pow(sigma14[i][j],6.0); in init_one()
359 fwrite(&eps14[i][j],sizeof(double),1,fp); in write_restart()
390 MPI_Bcast(&eps14[i][j],1,MPI_DOUBLE,0,world); in read_restart()
[all …]
H A Dpair_lj_charmmfsw_coul_charmmfsh.cpp83 memory->destroy(eps14); in ~PairLJCharmmfswCoulCharmmfsh()
231 memory->create(eps14,n+1,n+1,"pair:eps14"); in allocate()
291 eps14[i][j] = eps14_one; in coeff()
350 eps14[i][j] = mix_energy(eps14[i][i],eps14[j][j], in init_one()
361 lj14_1[i][j] = 48.0 * eps14[i][j] * pow(sigma14[i][j],12.0); in init_one()
362 lj14_2[i][j] = 24.0 * eps14[i][j] * pow(sigma14[i][j],6.0); in init_one()
363 lj14_3[i][j] = 4.0 * eps14[i][j] * pow(sigma14[i][j],12.0); in init_one()
364 lj14_4[i][j] = 4.0 * eps14[i][j] * pow(sigma14[i][j],6.0); in init_one()
386 i,epsilon[i][i],sigma[i][i],eps14[i][i],sigma14[i][i]); in write_data()
417 fwrite(&eps14[i][j],sizeof(double),1,fp); in write_restart()
[all …]
H A Dpair_lj_charmm_coul_charmm.h50 double **epsilon, **sigma, **eps14, **sigma14; variable
H A Dpair_lj_charmmfsw_coul_charmmfsh.h55 double **epsilon, **sigma, **eps14, **sigma14; variable
/dports/science/lammps/lammps-stable_29Sep2021/src/FEP/
H A Dpair_lj_charmm_coul_long_soft.cpp69 memory->destroy(eps14); in ~PairLJCharmmCoulLongSoft()
610 memory->create(eps14,n+1,n+1,"pair:eps14"); in allocate()
672 eps14[i][j] = eps14_one; in coeff()
754 eps14[i][j] = mix_energy(eps14[i][i],eps14[j][j], in init_one()
768 lj14_2[i][j] = 24.0 * eps14[i][j] * pow(sigma14[i][j],6.0); in init_one()
769 lj14_3[i][j] = 4.0 * eps14[i][j] * pow(sigma14[i][j],12.0); in init_one()
770 lj14_4[i][j] = 4.0 * eps14[i][j] * pow(sigma14[i][j],6.0); in init_one()
803 fwrite(&eps14[i][j],sizeof(double),1,fp); in write_restart()
836 MPI_Bcast(&eps14[i][j],1,MPI_DOUBLE,0,world); in read_restart()
897 lambda[i][i],eps14[i][i],sigma14[i][i]); in write_data()
[all …]
H A Dpair_lj_charmm_coul_long_soft.h57 double **epsilon, **sigma, **eps14, **sigma14, **lambda; variable
/dports/science/lammps/lammps-stable_29Sep2021/src/KSPACE/
H A Dpair_lj_charmm_coul_long.cpp70 memory->destroy(eps14); in ~PairLJCharmmCoulLong()
612 memory->create(eps14,n+1,n+1,"pair:eps14"); in allocate()
668 eps14[i][j] = eps14_one; in coeff()
765 eps14[i][j] = mix_energy(eps14[i][i],eps14[j][j], in init_one()
776 lj14_1[i][j] = 48.0 * eps14[i][j] * pow(sigma14[i][j],12.0); in init_one()
777 lj14_2[i][j] = 24.0 * eps14[i][j] * pow(sigma14[i][j],6.0); in init_one()
778 lj14_3[i][j] = 4.0 * eps14[i][j] * pow(sigma14[i][j],12.0); in init_one()
779 lj14_4[i][j] = 4.0 * eps14[i][j] * pow(sigma14[i][j],6.0); in init_one()
808 fwrite(&eps14[i][j],sizeof(double),1,fp); in write_restart()
839 MPI_Bcast(&eps14[i][j],1,MPI_DOUBLE,0,world); in read_restart()
[all …]
H A Dpair_lj_charmmfsw_coul_long.cpp96 memory->destroy(eps14); in ~PairLJCharmmfswCoulLong()
664 memory->create(eps14,n+1,n+1,"pair:eps14"); in allocate()
719 eps14[i][j] = eps14_one; in coeff()
813 eps14[i][j] = mix_energy(eps14[i][i],eps14[j][j], in init_one()
824 lj14_1[i][j] = 48.0 * eps14[i][j] * pow(sigma14[i][j],12.0); in init_one()
825 lj14_2[i][j] = 24.0 * eps14[i][j] * pow(sigma14[i][j],6.0); in init_one()
826 lj14_3[i][j] = 4.0 * eps14[i][j] * pow(sigma14[i][j],12.0); in init_one()
827 lj14_4[i][j] = 4.0 * eps14[i][j] * pow(sigma14[i][j],6.0); in init_one()
856 fwrite(&eps14[i][j],sizeof(double),1,fp); in write_restart()
887 MPI_Bcast(&eps14[i][j],1,MPI_DOUBLE,0,world); in read_restart()
[all …]
H A Dpair_lj_charmmfsw_coul_long.h61 double **epsilon, **sigma, **eps14, **sigma14; variable
H A Dpair_lj_charmm_coul_long.h61 double **epsilon, **sigma, **eps14, **sigma14; variable
/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/
H A Dsph_bes.f9022 USE constants, ONLY : eps14
40 if (abs (q) < eps14) then
54 if (abs (q * r (1) ) < eps14) call errore ('sph_bes', 'j_{-1}(0) ?!?',1)
H A Dconstants.f9099 REAL(DP), PARAMETER :: eps14 = 1.0E-14_DP variable
/dports/science/quantum-espresso/q-e-qe-6.7.0/upflib/
H A Dupf_const.f9032 REAL(DP), PARAMETER :: eps14 = 1.0E-14_DP variable
/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/
H A Dconstants_epw.f9074 REAL(KIND = DP), PARAMETER :: eps14 = 1.0E-14_DP variable
/dports/science/mdynamix/md528/makemol/
H A DSlipids-c36.ff528 # atom atom sig14 eps14
H A Damber94.ff471 # sig eps(kJ/M) sig14 eps14
/dports/science/lammps/lammps-stable_29Sep2021/doc/src/
H A Dpair_fep_soft.rst283 optional eps14 and sigma14.
/dports/lang/gcc6-aux/gcc-6-20180516/gcc/testsuite/gfortran.dg/
H A Duse_only_3.inc46 REAL(DP), PARAMETER :: eps14 = 1.0D-14
/dports/lang/gcc12-devel/gcc-12-20211205/gcc/testsuite/gfortran.dg/
H A Duse_only_3.inc46 REAL(DP), PARAMETER :: eps14 = 1.0D-14
/dports/lang/gcc8/gcc-8.5.0/gcc/testsuite/gfortran.dg/
H A Duse_only_3.inc46 REAL(DP), PARAMETER :: eps14 = 1.0D-14
/dports/lang/gcc10/gcc-10.3.0/gcc/testsuite/gfortran.dg/
H A Duse_only_3.inc46 REAL(DP), PARAMETER :: eps14 = 1.0D-14
/dports/devel/riscv64-none-elf-gcc/gcc-8.4.0/gcc/testsuite/gfortran.dg/
H A Duse_only_3.inc46 REAL(DP), PARAMETER :: eps14 = 1.0D-14
/dports/lang/gcc11-devel/gcc-11-20211009/gcc/testsuite/gfortran.dg/
H A Duse_only_3.inc46 REAL(DP), PARAMETER :: eps14 = 1.0D-14
/dports/devel/arm-none-eabi-gcc/gcc-8.4.0/gcc/testsuite/gfortran.dg/
H A Duse_only_3.inc46 REAL(DP), PARAMETER :: eps14 = 1.0D-14
/dports/lang/gnat_util/gcc-6-20180516/gcc/testsuite/gfortran.dg/
H A Duse_only_3.inc46 REAL(DP), PARAMETER :: eps14 = 1.0D-14

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