(git:34ef472)
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Functions/Subroutines | |
subroutine, public | 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) More... | |
subroutine, public | pw_log_deriv_gauss (pw, omega) |
Multiply all data points with the logarithmic derivative of a Gaussian. More... | |
subroutine, public | 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) More... | |
subroutine, public | pw_log_deriv_compl_gauss (pw, omega) |
Multiply all data points with the logarithmic derivative of the complementary Gaussian damping factor. More... | |
subroutine, public | 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)) More... | |
subroutine, public | 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. More... | |
subroutine, public | 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)) More... | |
subroutine, public | 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. More... | |
subroutine, public | pw_derive (pw, n) |
Calculate the derivative of a plane wave vector. More... | |
subroutine, public | pw_laplace (pw) |
Calculate the Laplacian of a plane wave vector. More... | |
subroutine, public | pw_dr2 (pw, pwdr2, i, j) |
Calculate the tensorial 2nd derivative of a plane wave vector. More... | |
subroutine, public | 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. More... | |
subroutine, public | 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)) More... | |
subroutine, public | pw_structure_factor (sf, r) |
Calculate the structure factor for point r. More... | |
Variables | |
integer, parameter, public | do_accurate_sum = 0 |
integer, parameter, public | do_standard_sum = 1 |
subroutine, public pw_methods::pw_gauss_damp | ( | type(pw_c1d_gs_type), intent(inout) | pw, |
real(kind=dp), intent(in) | 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)
pw | ... |
omega | ... |
Definition at line 9805 of file pw_methods.F.
subroutine, public pw_methods::pw_log_deriv_gauss | ( | type(pw_c1d_gs_type), intent(in) | pw, |
real(kind=dp), intent(in) | omega | ||
) |
Multiply all data points with the logarithmic derivative of a Gaussian.
pw | ... |
omega | ... |
Definition at line 9836 of file pw_methods.F.
subroutine, public pw_methods::pw_compl_gauss_damp | ( | type(pw_c1d_gs_type), intent(inout) | pw, |
real(kind=dp), intent(in) | 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)
pw | ... |
omega | ... |
Definition at line 9872 of file pw_methods.F.
subroutine, public pw_methods::pw_log_deriv_compl_gauss | ( | type(pw_c1d_gs_type), intent(in) | pw, |
real(kind=dp), intent(in) | omega | ||
) |
Multiply all data points with the logarithmic derivative of the complementary Gaussian damping factor.
pw | ... |
omega | ... |
Definition at line 9910 of file pw_methods.F.
subroutine, public pw_methods::pw_gauss_damp_mix | ( | type(pw_c1d_gs_type), intent(inout) | pw, |
real(kind=dp), intent(in) | omega, | ||
real(kind=dp), intent(in) | scale_coul, | ||
real(kind=dp), intent(in) | 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))
pw | ... |
omega | ... |
scale_coul | ... |
scale_long | ... |
Definition at line 9957 of file pw_methods.F.
subroutine, public pw_methods::pw_log_deriv_mix_cl | ( | type(pw_c1d_gs_type), intent(in) | pw, |
real(kind=dp), intent(in) | omega, | ||
real(kind=dp), intent(in) | scale_coul, | ||
real(kind=dp), intent(in) | scale_long | ||
) |
Multiply all data points with the logarithmic derivative of the mixed longrange/Coulomb potential Needed for mixed longrange/Coulomb potential.
pw | ... |
omega | ... |
scale_coul | ... |
scale_long | ... |
Definition at line 9989 of file pw_methods.F.
subroutine, public pw_methods::pw_truncated | ( | type(pw_c1d_gs_type), intent(inout) | pw, |
real(kind=dp), intent(in) | 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))
pw | ... |
rcutoff | ... |
Definition at line 10029 of file pw_methods.F.
subroutine, public pw_methods::pw_log_deriv_trunc | ( | type(pw_c1d_gs_type), intent(in) | pw, |
real(kind=dp), intent(in) | rcutoff | ||
) |
Multiply all data points with the logarithmic derivative of the complementary cosine This function is needed for virials using truncated Coulomb potentials.
pw | ... |
rcutoff | ... |
Definition at line 10064 of file pw_methods.F.
subroutine, public pw_methods::pw_derive | ( | type(pw_c1d_gs_type), intent(inout) | pw, |
integer, dimension(3), intent(in) | n | ||
) |
Calculate the derivative of a plane wave vector.
pw | ... |
n | ... |
Definition at line 10105 of file pw_methods.F.
subroutine, public pw_methods::pw_laplace | ( | type(pw_c1d_gs_type), intent(inout) | pw | ) |
Calculate the Laplacian of a plane wave vector.
pw | ... |
Definition at line 10174 of file pw_methods.F.
subroutine, public pw_methods::pw_dr2 | ( | type(pw_c1d_gs_type), intent(inout) | pw, |
type(pw_c1d_gs_type), intent(inout) | pwdr2, | ||
integer, intent(in) | i, | ||
integer, intent(in) | j | ||
) |
Calculate the tensorial 2nd derivative of a plane wave vector.
pw | ... |
pwdr2 | ... |
i | ... |
j | ... |
Definition at line 10203 of file pw_methods.F.
subroutine, public pw_methods::pw_dr2_gg | ( | type(pw_c1d_gs_type), intent(inout) | pw, |
type(pw_c1d_gs_type), intent(inout) | pwdr2_gg, | ||
integer, intent(in) | i, | ||
integer, intent(in) | j | ||
) |
Calculate the tensorial 2nd derivative of a plane wave vector and divides by |G|^2. pwdr2_gg(G=0) is put to zero.
pw | ... |
pwdr2_gg | ... |
i | ... |
j | ... |
Definition at line 10251 of file pw_methods.F.
subroutine, public pw_methods::pw_smoothing | ( | type(pw_c1d_gs_type), intent(inout) | pw, |
real(kind=dp), intent(in) | ecut, | ||
real(kind=dp), intent(in) | 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))
pw | ... |
ecut | ... |
sigma | ... |
Definition at line 10299 of file pw_methods.F.
subroutine, public pw_methods::pw_structure_factor | ( | type(pw_c1d_gs_type), intent(inout) | sf, |
real(kind=dp), dimension(:), intent(in) | r | ||
) |
Calculate the structure factor for point r.
sf | ... |
r | ... |
Definition at line 10357 of file pw_methods.F.
integer, parameter, public pw_methods::do_accurate_sum = 0 |
Definition at line 79 of file pw_methods.F.
integer, parameter, public pw_methods::do_standard_sum = 1 |
Definition at line 79 of file pw_methods.F.