Documentation for module se_fock_matrix_coulomb

Module that collects all Coulomb parts of the fock matrix construction

source: se_fock_matrix_coulomb.F
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public Subroutines/Functions:

Construction of the Coulomb part of the Fock matrix
Long-Range part for SE Coulomb interactions
Construction of the residual part (1/R^3) of the Coulomb long-range term of the Fock matrix The 1/R^3 correction works in real-space strictly on the zero-cell, in order to avoid more parameters to be provided in the input..

SUBROUTINEbuild_fock_matrix_coulomb(qs_env, ks_matrix, matrix_p, energy, calculate_forces, store_int_env)

Construction of the Coulomb part of the Fock matrix

Arguments:
POINTER
:: qs_env ...
POINTER
:: ks_matrix(:) ...
POINTER
:: matrix_p(:) ...
POINTER
:: energy ...
LOGICAL,
INTENT(in)
:: calculate_forces ...
POINTER
:: store_int_env ...

SUBROUTINEbuild_fock_matrix_coulomb_lr(qs_env, ks_matrix, matrix_p, energy, calculate_forces, store_int_env)

Long-Range part for SE Coulomb interactions

Arguments:
POINTER
:: qs_env ...
POINTER
:: ks_matrix(:) ...
POINTER
:: matrix_p(:) ...
POINTER
:: energy ...
LOGICAL,
INTENT(in)
:: calculate_forces ...
POINTER
:: store_int_env ...

SUBROUTINEbuild_fock_matrix_coul_lr_r3(qs_env, ks_matrix, matrix_p, energy, calculate_forces)

Construction of the residual part (1/R^3) of the Coulomb long-range term of the Fock matrix The 1/R^3 correction works in real-space strictly on the zero-cell, in order to avoid more parameters to be provided in the input..

Arguments:
POINTER
:: qs_env ...
POINTER
:: ks_matrix(:) ...
POINTER
:: matrix_p(:) ...
POINTER
:: energy ...
LOGICAL,
INTENT(in)
:: calculate_forces ...