Documentation for module dgs

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source: dgs.F
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Generic procedures:

dg_get_patch
dg_sum_patch
dg_sum_patch_force_1d
dg_sum_patch_force_3d

public Subroutines/Functions:

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Generic procedure dg_get_patch

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TYPE(pw_p_type),
INTENT(in)
:: rho0 × ×
TYPE(pw_p_type),
INTENT(inout)
:: rhos1 × ×
REAL(dp),
INTENT(in)
:: charge1 × ×
COMPLEX(dp),
INTENT(in)
:: ex1(:) × ×
COMPLEX(dp),
INTENT(in)
:: ey1(:) × ×
COMPLEX(dp),
INTENT(in)
:: ez1(:) × ×
TYPE(pw_p_type),
INTENT(inout)
:: rhos2 ×
REAL(dp),
INTENT(in)
:: charge2 ×
COMPLEX(dp),
INTENT(in)
:: ex2(:) ×
COMPLEX(dp),
INTENT(in)
:: ey2(:) ×
COMPLEX(dp),
INTENT(in)
:: ez2(:) ×

Generic procedure dg_sum_patch

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POINTER
:: rs × ×
TYPE(pw_p_type),
INTENT(in)
:: rhos ×
REAL(dp),
INTENT(in)
:: rhos(:,:,:) ×
INTEGER,
INTENT(in)
:: center(3) × ×

Generic procedure dg_sum_patch_force_1d

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POINTER
:: drpot × ×
TYPE(pw_p_type),
INTENT(in)
:: rhos ×
REAL(dp),
INTENT(in)
:: rhos(:,:,:) ×
INTEGER,
INTENT(in)
:: center(3) × ×
REAL(dp),
INTENT(out)
:: force × ×

Generic procedure dg_sum_patch_force_3d

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POINTER
:: drpot(:) × ×
TYPE(pw_p_type),
INTENT(in)
:: rhos ×
REAL(dp),
INTENT(in)
:: rhos(:,:,:) ×
INTEGER,
INTENT(in)
:: center(3) × ×
REAL(dp),
INTENT(out)
:: force(3) × ×

SUBROUTINEdg_get_strucfac(cell_hmat, r, npts_s, npts_b, centre, lb, ex, ey, ez)

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Arguments:
REAL(dp),
INTENT(in)
:: cell_hmat(3,3) ...
REAL(dp),
INTENT(in)
:: r(:) ...
INTEGER,
INTENT(in)
:: npts_s(:) ...
INTEGER,
INTENT(in)
:: npts_b(:) ...
INTEGER,
INTENT(out)
:: centre(3) ...
INTEGER,
INTENT(in)
:: lb(3) ...
COMPLEX(dp),
INTENT(out)
:: ex(lb(1):) ...
COMPLEX(dp),
INTENT(out)
:: ey(lb(2):) ...
COMPLEX(dp),
INTENT(out)
:: ez(lb(3):) ...

SUBROUTINEdg_grid_change(b_cell_hmat, grid_b, grid_s)

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Arguments:
REAL(dp),
INTENT(in)
:: b_cell_hmat(3,3) ...
POINTER
:: grid_b ...
POINTER
:: grid_s ...

SUBROUTINEdg_pme_grid_setup(b_cell_hmat, npts_s, cutoff_radius, grid_s, grid_b, grid_ref, rs_dims, iounit, fft_usage)

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Arguments:
REAL(dp),
INTENT(in)
:: b_cell_hmat(3,3) ...
INTEGER,
INTENT(in)
:: npts_s(:) ...
REAL(dp),
INTENT(in)
:: cutoff_radius ...
POINTER
:: grid_s ...
POINTER
:: grid_b ...
INTENT(in),
OPTIONAL
:: grid_ref ...
INTEGER,
INTENT(in),
OPTIONAL
:: rs_dims(2) ...
INTEGER,
INTENT(in),
OPTIONAL
:: iounit ...
LOGICAL,
INTENT(in),
OPTIONAL
:: fft_usage ...

SUBROUTINEdg_get_patch_1(rho0, rhos1, charge1, ex1, ey1, ez1)

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Arguments:
TYPE(pw_p_type),
INTENT(in)
:: rho0 ...
TYPE(pw_p_type),
INTENT(inout)
:: rhos1 ...
REAL(dp),
INTENT(in)
:: charge1 ...
COMPLEX(dp),
INTENT(in)
:: ex1(:) ...
COMPLEX(dp),
INTENT(in)
:: ey1(:) ...
COMPLEX(dp),
INTENT(in)
:: ez1(:) ...

SUBROUTINEdg_get_patch_2(rho0, rhos1, rhos2, charge1, charge2, ex1, ey1, ez1, ex2, ey2, ez2)

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Arguments:
TYPE(pw_p_type),
INTENT(in)
:: rho0 ...
TYPE(pw_p_type),
INTENT(inout)
:: rhos1 ...
TYPE(pw_p_type),
INTENT(inout)
:: rhos2 ...
REAL(dp),
INTENT(in)
:: charge1 ...
REAL(dp),
INTENT(in)
:: charge2 ...
COMPLEX(dp),
INTENT(in)
:: ex1(:) ...
COMPLEX(dp),
INTENT(in)
:: ey1(:) ...
COMPLEX(dp),
INTENT(in)
:: ez1(:) ...
COMPLEX(dp),
INTENT(in)
:: ex2(:) ...
COMPLEX(dp),
INTENT(in)
:: ey2(:) ...
COMPLEX(dp),
INTENT(in)
:: ez2(:) ...

SUBROUTINEdg_sum_patch_coef(rs, rhos, center)

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Arguments:
POINTER
:: rs ...
TYPE(pw_p_type),
INTENT(in)
:: rhos ...
INTEGER,
INTENT(in)
:: center(3) ...

SUBROUTINEdg_sum_patch_arr(rs, rhos, center)

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Arguments:
POINTER
:: rs ...
REAL(dp),
INTENT(in)
:: rhos(:,:,:) ...
INTEGER,
INTENT(in)
:: center(3) ...

SUBROUTINEdg_sum_patch_force_coef_1d(drpot, rhos, center, force)

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Arguments:
POINTER
:: drpot ...
TYPE(pw_p_type),
INTENT(in)
:: rhos ...
INTEGER,
INTENT(in)
:: center(3) ...
REAL(dp),
INTENT(out)
:: force ...

SUBROUTINEdg_sum_patch_force_arr_1d(drpot, rhos, center, force)

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Arguments:
POINTER
:: drpot ...
REAL(dp),
INTENT(in)
:: rhos(:,:,:) ...
INTEGER,
INTENT(in)
:: center(3) ...
REAL(dp),
INTENT(out)
:: force ...

SUBROUTINEdg_sum_patch_force_coef_3d(drpot, rhos, center, force)

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Arguments:
POINTER
:: drpot(:) ...
TYPE(pw_p_type),
INTENT(in)
:: rhos ...
INTEGER,
INTENT(in)
:: center(3) ...
REAL(dp),
INTENT(out)
:: force(3) ...

SUBROUTINEdg_sum_patch_force_arr_3d(drpot, rhos, center, force)

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Arguments:
POINTER
:: drpot(:) ...
REAL(dp),
INTENT(in)
:: rhos(:,:,:) ...
INTEGER,
INTENT(in)
:: center(3) ...
REAL(dp),
INTENT(out)
:: force(3) ...