/dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/ |
H A D | pair_lj_charmm_coul_charmm.cpp | 55 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 …]
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H A D | pair_lj_charmmfsw_coul_charmmfsh.cpp | 83 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 …]
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H A D | pair_lj_charmm_coul_charmm.h | 50 double **epsilon, **sigma, **eps14, **sigma14; variable
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H A D | pair_lj_charmmfsw_coul_charmmfsh.h | 55 double **epsilon, **sigma, **eps14, **sigma14; variable
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/dports/science/lammps/lammps-stable_29Sep2021/src/FEP/ |
H A D | pair_lj_charmm_coul_long_soft.cpp | 69 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 …]
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H A D | pair_lj_charmm_coul_long_soft.h | 57 double **epsilon, **sigma, **eps14, **sigma14, **lambda; variable
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/dports/science/lammps/lammps-stable_29Sep2021/src/KSPACE/ |
H A D | pair_lj_charmm_coul_long.cpp | 70 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 …]
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H A D | pair_lj_charmmfsw_coul_long.cpp | 96 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 …]
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H A D | pair_lj_charmmfsw_coul_long.h | 61 double **epsilon, **sigma, **eps14, **sigma14; variable
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H A D | pair_lj_charmm_coul_long.h | 61 double **epsilon, **sigma, **eps14, **sigma14; variable
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/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/ |
H A D | sph_bes.f90 | 22 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)
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H A D | constants.f90 | 99 REAL(DP), PARAMETER :: eps14 = 1.0E-14_DP variable
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/dports/science/quantum-espresso/q-e-qe-6.7.0/upflib/ |
H A D | upf_const.f90 | 32 REAL(DP), PARAMETER :: eps14 = 1.0E-14_DP variable
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/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/ |
H A D | constants_epw.f90 | 74 REAL(KIND = DP), PARAMETER :: eps14 = 1.0E-14_DP variable
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/dports/science/mdynamix/md528/makemol/ |
H A D | Slipids-c36.ff | 528 # atom atom sig14 eps14
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H A D | amber94.ff | 471 # sig eps(kJ/M) sig14 eps14
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/dports/science/lammps/lammps-stable_29Sep2021/doc/src/ |
H A D | pair_fep_soft.rst | 283 optional eps14 and sigma14.
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/dports/lang/gcc6-aux/gcc-6-20180516/gcc/testsuite/gfortran.dg/ |
H A D | use_only_3.inc | 46 REAL(DP), PARAMETER :: eps14 = 1.0D-14
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/dports/lang/gcc12-devel/gcc-12-20211205/gcc/testsuite/gfortran.dg/ |
H A D | use_only_3.inc | 46 REAL(DP), PARAMETER :: eps14 = 1.0D-14
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/dports/lang/gcc8/gcc-8.5.0/gcc/testsuite/gfortran.dg/ |
H A D | use_only_3.inc | 46 REAL(DP), PARAMETER :: eps14 = 1.0D-14
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/dports/lang/gcc10/gcc-10.3.0/gcc/testsuite/gfortran.dg/ |
H A D | use_only_3.inc | 46 REAL(DP), PARAMETER :: eps14 = 1.0D-14
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/dports/devel/riscv64-none-elf-gcc/gcc-8.4.0/gcc/testsuite/gfortran.dg/ |
H A D | use_only_3.inc | 46 REAL(DP), PARAMETER :: eps14 = 1.0D-14
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/dports/lang/gcc11-devel/gcc-11-20211009/gcc/testsuite/gfortran.dg/ |
H A D | use_only_3.inc | 46 REAL(DP), PARAMETER :: eps14 = 1.0D-14
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/dports/devel/arm-none-eabi-gcc/gcc-8.4.0/gcc/testsuite/gfortran.dg/ |
H A D | use_only_3.inc | 46 REAL(DP), PARAMETER :: eps14 = 1.0D-14
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/dports/lang/gnat_util/gcc-6-20180516/gcc/testsuite/gfortran.dg/ |
H A D | use_only_3.inc | 46 REAL(DP), PARAMETER :: eps14 = 1.0D-14
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