Documentation for module qs_oce_methods

Routines for the construction of the coefficients for the expansion of the atomic densities rho1_hard and rho1_soft in terms of primitive spherical gaussians.

source: qs_oce_methods.F
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public Subroutines/Functions:

Set up the sparse matrix for the coefficients of one center expansions This routine uses the same logic as the nonlocal pseudopotential
SUBROUTINE
prj_gather (ain, aout, atom)
...
SUBROUTINE
prj_scatter (ain, aout, atom)
...
SUBROUTINE
proj_blk (h_a, s_a, na, h_b, s_b, nb, blk, ldb, proj_h, proj_s, nso, len1, len2, fac, distab)
Project a matrix block onto the local atomic functions.

SUBROUTINEbuild_oce_matrices(intac, calculate_forces, nder, qs_kind_set, particle_set, sap_oce, eps_fit)

Set up the sparse matrix for the coefficients of one center expansions This routine uses the same logic as the nonlocal pseudopotential

Arguments:
POINTER
:: intac(:) TYPE that holds the integrals (a=basis; c=projector)
LOGICAL,
INTENT(in)
:: calculate_forces ...
INTEGER
:: nder ...
POINTER
:: qs_kind_set(:) ...
POINTER
:: particle_set(:) ...
POINTER
:: sap_oce(:) ...
REAL(dp),
INTENT(in)
:: eps_fit ...

SUBROUTINEprj_gather(ain, aout, atom)

...

Arguments:
REAL(dp),
INTENT(in)
:: ain(:,:) matrix in old indexing
REAL(dp),
INTENT(inout)
:: aout(:,:) matrix in new compressed indexing
INTENT(in)
:: atom ...

SUBROUTINEprj_scatter(ain, aout, atom)

...

Arguments:
REAL(dp),
INTENT(in)
:: ain(:,:) matrix in new compressed indexing
REAL(dp),
INTENT(inout)
:: aout(:,:) matrix in old indexing (addup)
INTENT(in)
:: atom ...

SUBROUTINEproj_blk(h_a, s_a, na, h_b, s_b, nb, blk, ldb, proj_h, proj_s, nso, len1, len2, fac, distab)

Project a matrix block onto the local atomic functions.

Arguments:
REAL(dp),
INTENT(in)
:: h_a(na,*) ...
REAL(dp),
INTENT(in)
:: s_a(na,*) ...
INTEGER,
INTENT(in)
:: na ...
REAL(dp),
INTENT(in)
:: h_b(nb,*) ...
REAL(dp),
INTENT(in)
:: s_b(nb,*) ...
INTEGER,
INTENT(in)
:: nb ...
REAL(dp),
INTENT(in)
:: blk(ldb,*) ...
INTEGER,
INTENT(in)
:: ldb ...
REAL(dp),
INTENT(inout)
:: proj_h(nso,*) ...
REAL(dp),
INTENT(inout)
:: proj_s(nso,*) ...
INTEGER,
INTENT(in)
:: nso ...
INTEGER,
INTENT(in)
:: len1 ...
INTEGER,
INTENT(in)
:: len2 ...
REAL(dp),
INTENT(in)
:: fac ...
LOGICAL,
INTENT(in)
:: distab ...