Documentation for module cp_ddapc_forces

Density Derived atomic point charges from a QM calculation (see J. Chem. Phys. Vol. 103 pp. 7422-7428)

source: cp_ddapc_forces.F
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public Subroutines/Functions:

computes energy and derivatives given a set of charges
Evaluates the Ewald term E2 and E3 energy term for the decoupling/coupling of periodic images
SUBROUTINE
reset_ch_pulay (qs_env)
Evaluation of the pulay forces due to the fitted charge density
computes derivatives for DDAPC restraint
Evaluates the electrostatic potential due to a simple solvation model Spherical cavity in a dieletric medium

SUBROUTINEevaluate_restraint_functional(ddapc_restraint_control, n_gauss, uv, charges, energy_res)

computes energy and derivatives given a set of charges

Arguments:
INTENT(inout)
:: ddapc_restraint_control ...
INTEGER,
INTENT(in)
:: n_gauss ...
REAL(dp)
:: uv(:) derivate of energy wrt the corresponding charge entry
REAL(dp),
POINTER
:: charges(:) current value of the charges (one number for each gaussian used)
REAL(dp),
INTENT(inout)
:: energy_res energy due to the restraint

RECURSIVE SUBROUTINEewald_ddapc_force(qs_env, coeff, apply_qmmm_periodic, factor, multipole_section, cell, particle_set, radii, dq, charges)

Evaluates the Ewald term E2 and E3 energy term for the decoupling/coupling of periodic images

Arguments:
POINTER
:: qs_env ...
TYPE(pw_type),
POINTER
:: coeff ...
LOGICAL,
INTENT(in)
:: apply_qmmm_periodic ...
REAL(dp),
INTENT(in)
:: factor ...
POINTER
:: multipole_section ...
TYPE(cell_type),
POINTER
:: cell ...
POINTER
:: particle_set(:) ...
REAL(dp),
POINTER
:: radii(:) ...
REAL(dp),
OPTIONAL, POINTER
:: dq(:,:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: charges(:) ...

SUBROUTINEreset_ch_pulay(qs_env)

Evaluation of the pulay forces due to the fitted charge density

Arguments:
POINTER
:: qs_env ...

SUBROUTINErestraint_functional_force(qs_env, ddapc_restraint_control, dq, charges, n_gauss, particle_set)

computes derivatives for DDAPC restraint

Arguments:
POINTER
:: qs_env ...
INTENT(inout)
:: ddapc_restraint_control ...
REAL(dp),
POINTER
:: dq(:,:,:) ...
REAL(dp),
POINTER
:: charges(:) ...
INTEGER,
INTENT(in)
:: n_gauss ...
POINTER
:: particle_set(:) ...

SUBROUTINEsolvation_ddapc_force(qs_env, solvation_section, particle_set, radii, dq, charges)

Evaluates the electrostatic potential due to a simple solvation model Spherical cavity in a dieletric medium

Arguments:
POINTER
:: qs_env ...
POINTER
:: solvation_section ...
POINTER
:: particle_set(:) ...
REAL(dp),
POINTER
:: radii(:) ...
REAL(dp),
OPTIONAL, POINTER
:: dq(:,:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: charges(:) ...