ddx 0.6.0
Libary for domain-decomposition methods for polarizable continuum models
|
Core routines and parameters specific to ddLPB. More...
Functions/Subroutines | |
subroutine | wghpot_f (params, constants, workspace, gradphi, f, ddx_error) |
Find intermediate F0 in the RHS of the ddLPB model given in Eq.(82) More... | |
subroutine | calcv2_lpb (params, constants, isph, pot, x) |
Intermediate computation of Bx. More... | |
subroutine | convert_ddcosmo (params, constants, direction, vector) |
Scale the ddCOSMO solution vector. More... | |
subroutine | inthsp (params, constants, rijn, isph, basloc, fac_hsp, work) |
Intermediate calculation in calcv2_lpb subroutine. More... | |
subroutine | adjrhs_lpb (params, constants, isph, xi, vlm, basloc, vplm, vcos, vsin, tmp_bessel) |
Intermediate for computing Bstarx Compute the Adjoint matix B*x Taken from ddx_core routine adjrhs. More... | |
subroutine | inthsp_adj (params, constants, rjin, jsph, basloc, fac_hsp, work) |
Intermediate calculation in adjrhs_lpb subroutine. More... | |
Core routines and parameters specific to ddLPB.
ddX software
subroutine ddx_lpb_core::wghpot_f | ( | type(ddx_params_type), intent(in) | params, |
type(ddx_constants_type), intent(in) | constants, | ||
type(ddx_workspace_type), intent(inout) | workspace, | ||
real(dp), dimension(3, constants % ncav), intent(in) | gradphi, | ||
real(dp), dimension(params % ngrid, params % nsph), intent(out) | f, | ||
type(ddx_error_type), intent(inout) | ddx_error | ||
) |
Find intermediate F0 in the RHS of the ddLPB model given in Eq.(82)
[in] | params | : Input parameter file |
[in] | constants | : Input constants file |
[in] | workspace | : Input workspace |
[in] | gradphi | : Gradient of psi_0 |
[out] | f | : Intermediate calculation of F0 |
[in,out] | ddx_error | ddX error |
Definition at line 27 of file ddx_lpb_core.f90.
subroutine ddx_lpb_core::calcv2_lpb | ( | type(ddx_params_type), intent(in) | params, |
type(ddx_constants_type), intent(in) | constants, | ||
integer, intent(in) | isph, | ||
real(dp), dimension(params % ngrid), intent(inout) | pot, | ||
real(dp), dimension(constants % nbasis, params % nsph), intent(in) | x | ||
) |
Intermediate computation of Bx.
[in] | params | : Input parameter file |
[in] | constants | : Input constants file |
[in] | isph | : Number of the sphere |
[in,out] | pot | : Array of size ngrid |
[in] | x | : Input vector (Usually X_e) |
Definition at line 154 of file ddx_lpb_core.f90.
subroutine ddx_lpb_core::convert_ddcosmo | ( | type(ddx_params_type), intent(in) | params, |
type(ddx_constants_type), intent(in) | constants, | ||
integer, intent(in) | direction, | ||
real(dp), dimension(constants % nbasis, params % nsph), intent(inout) | vector | ||
) |
Scale the ddCOSMO solution vector.
[in] | params | : Input parameter file |
[in] | constants | : Input constants file |
[in] | direction | : Direction of the scaling |
[in,out] | vector | : ddCOSMO solution vector |
Definition at line 204 of file ddx_lpb_core.f90.
subroutine ddx_lpb_core::inthsp | ( | type(ddx_params_type), intent(in) | params, |
type(ddx_constants_type), intent(in) | constants, | ||
real(dp), intent(in) | rijn, | ||
integer, intent(in) | isph, | ||
real(dp), dimension(constants % nbasis), intent(in) | basloc, | ||
real(dp), dimension(constants % nbasis), intent(inout) | fac_hsp, | ||
complex(dp), dimension(max(2, params % lmax+1)), intent(out) | work | ||
) |
Intermediate calculation in calcv2_lpb subroutine.
[in] | params | : Input parameter file |
[in] | constants | : Input constants file |
[in] | rijn | : Radius of sphers x_ijn |
[in] | ri | : Radius of sphers x_i |
[in] | isph | : Index of sphere |
[in] | basloc | : Spherical Harmonic |
[out] | fac_hsp | : Return bessel function ratio multiplied by the spherical harmonic Y_l'm'. Array of size nylm |
Definition at line 239 of file ddx_lpb_core.f90.
subroutine ddx_lpb_core::adjrhs_lpb | ( | type(ddx_params_type), intent(in) | params, |
type(ddx_constants_type), intent(in) | constants, | ||
integer, intent(in) | isph, | ||
real(dp), dimension(params % ngrid, params % nsph), intent(in) | xi, | ||
real(dp), dimension((params % lmax+1)**2), intent(out) | vlm, | ||
real(dp), dimension((params % lmax+1)**2), intent(out) | basloc, | ||
real(dp), dimension((params % lmax+1)**2), intent(out) | vplm, | ||
real(dp), dimension(params % lmax+1), intent(out) | vcos, | ||
real(dp), dimension(params % lmax+1), intent(out) | vsin, | ||
complex(dp), dimension(max(2, params % lmax+1)), intent(out) | tmp_bessel | ||
) |
Intermediate for computing Bstarx Compute the Adjoint matix B*x Taken from ddx_core routine adjrhs.
[in] | params | : Input parameter file |
[in] | constants | : Input constants file |
[in] | isph | : Number of the sphere |
[in,out] | basloc | : Used to compute spherical harmonic |
[in,out] | vplm | : Used to compute spherical harmonic |
[in,out] | vcos | : Used to compute spherical harmonic |
[in,out] | vsin | : Used to compute spherical harmonic |
Definition at line 276 of file ddx_lpb_core.f90.
subroutine ddx_lpb_core::inthsp_adj | ( | type(ddx_params_type), intent(in) | params, |
type(ddx_constants_type), intent(in) | constants, | ||
real(dp), intent(in) | rjin, | ||
integer, intent(in) | jsph, | ||
real(dp), dimension(constants % nbasis), intent(in) | basloc, | ||
real(dp), dimension(constants % nbasis), intent(inout) | fac_hsp, | ||
complex(dp), dimension(max(2, params % lmax+1)), intent(out) | work | ||
) |
Intermediate calculation in adjrhs_lpb subroutine.
[in] | params | : Input parameter file |
[in] | constants | : Input constants file |
[in] | rjin | : Radius of sphers x_jin |
[in] | jsph | : Index of sphere |
[in] | basloc | : Spherical Harmonic |
[out] | fac_hsp | : Return bessel function ratio multiplied by the spherical harmonic Y_l'm'. Array of size nylm |
Definition at line 352 of file ddx_lpb_core.f90.