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Added the missing factor 4\pi in epsilon0e2q to other units

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Trung Nguyen
2023-03-02 14:52:01 -06:00
parent 2979296c02
commit 4a8aaf9f46
2 changed files with 8 additions and 8 deletions
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8
src/DIELECTRIC/fix_polarize_bem_gmres.cpp
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@ -311,13 +311,13 @@ void FixPolarizeBEMGMRES::setup(int /*vflag*/)
epsilon0e2q = 1.0;
if (strcmp(update->unit_style, "real") == 0)
epsilon0e2q = 0.000240263377163643;
epsilon0e2q = 0.000240263377163643 * (4 * MY_PI);
else if (strcmp(update->unit_style, "metal") == 0)
epsilon0e2q = 0.00553386738300813;
epsilon0e2q = 0.00553386738300813 * (4 * MY_PI);
else if (strcmp(update->unit_style, "si") == 0)
epsilon0e2q = 8.854187812813e-12;
epsilon0e2q = 8.854187812813e-12 * (4 * MY_PI);
else if (strcmp(update->unit_style, "nano") == 0)
epsilon0e2q = 0.000345866711328125;
epsilon0e2q = 0.000345866711328125 * (4 * MY_PI);
else if (strcmp(update->unit_style, "lj") != 0)
error->all(FLERR, "Only unit styles 'lj', 'real', 'metal', 'si' and 'nano' are supported");

8
src/DIELECTRIC/fix_polarize_bem_icc.cpp
View File

@ -214,13 +214,13 @@ void FixPolarizeBEMICC::setup(int /*vflag*/)
epsilon0e2q = 1.0;
if (strcmp(update->unit_style, "real") == 0)
epsilon0e2q = 0.000240263377163643;
epsilon0e2q = 0.000240263377163643 * (4 * MY_PI);
else if (strcmp(update->unit_style, "metal") == 0)
epsilon0e2q = 0.00553386738300813;
epsilon0e2q = 0.00553386738300813 * (4 * MY_PI);
else if (strcmp(update->unit_style, "si") == 0)
epsilon0e2q = 8.854187812813e-12;
epsilon0e2q = 8.854187812813e-12 * (4 * MY_PI);
else if (strcmp(update->unit_style, "nano") == 0)
epsilon0e2q = 0.000345866711328125;
epsilon0e2q = 0.000345866711328125 * (4 * MY_PI);
else if (strcmp(update->unit_style, "lj") != 0)
error->all(FLERR, "Only unit styles 'lj', 'real', 'metal', 'si' and 'nano' are supported");