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| subroutine, public | pw_methods::pw_gauss_damp (pw, omega) |
| | Multiply all data points with a Gaussian damping factor Needed for longrange Coulomb potential V(\vec r)=erf(omega*r)/r V(\vec g)=\frac{4*\pi}{g**2}*exp(-g**2/omega**2)
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| subroutine, public | pw_methods::pw_log_deriv_gauss (pw, omega) |
| | Multiply all data points with the logarithmic derivative of a Gaussian.
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| subroutine, public | pw_methods::pw_compl_gauss_damp (pw, omega) |
| | Multiply all data points with a Gaussian damping factor Needed for longrange Coulomb potential V(\vec r)=erf(omega*r)/r V(\vec g)=\frac{4*\pi}{g**2}*exp(-g**2/omega**2)
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| subroutine, public | pw_methods::pw_log_deriv_compl_gauss (pw, omega) |
| | Multiply all data points with the logarithmic derivative of the complementary Gaussian damping factor.
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| subroutine, public | pw_methods::pw_gauss_damp_mix (pw, omega, scale_coul, scale_long) |
| | Multiply all data points with a Gaussian damping factor and mixes it with the original function Needed for mixed longrange/Coulomb potential V(\vec r)=(a+b*erf(omega*r))/r V(\vec g)=\frac{4*\pi}{g**2}*(a+b*exp(-g**2/omega**2))
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| subroutine, public | pw_methods::pw_log_deriv_mix_cl (pw, omega, scale_coul, scale_long) |
| | Multiply all data points with the logarithmic derivative of the mixed longrange/Coulomb potential Needed for mixed longrange/Coulomb potential.
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| subroutine, public | pw_methods::pw_truncated (pw, rcutoff) |
| | Multiply all data points with a complementary cosine Needed for truncated Coulomb potential V(\vec r)=1/r if r<rc, 0 else V(\vec g)=\frac{4*\pi}{g**2}*(1-cos(g*rc))
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| subroutine, public | pw_methods::pw_log_deriv_trunc (pw, rcutoff) |
| | Multiply all data points with the logarithmic derivative of the complementary cosine This function is needed for virials using truncated Coulomb potentials.
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| subroutine, public | pw_methods::pw_derive (pw, n) |
| | Calculate the derivative of a plane wave vector.
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| subroutine, public | pw_methods::pw_laplace (pw) |
| | Calculate the Laplacian of a plane wave vector.
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| subroutine, public | pw_methods::pw_dr2 (pw, pwdr2, i, j) |
| | Calculate the tensorial 2nd derivative of a plane wave vector.
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| subroutine, public | pw_methods::pw_dr2_gg (pw, pwdr2_gg, i, j) |
| | Calculate the tensorial 2nd derivative of a plane wave vector and divides by |G|^2. pwdr2_gg(G=0) is put to zero.
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| subroutine, public | pw_methods::pw_smoothing (pw, ecut, sigma) |
| | Multiplies a G-space function with a smoothing factor of the form f(|G|) = exp((ecut - G^2)/sigma)/(1+exp((ecut - G^2)/sigma))
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| subroutine, public | pw_methods::pw_structure_factor (sf, r) |
| | Calculate the structure factor for point r.
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1.9.8