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cp_ddapc_types.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief contains information regarding the decoupling/recoupling method of Bloechl
!> \author Teodoro Laino
! **************************************************************************************************
MODULE cp_ddapc_types
USE cell_methods, ONLY: read_cell
USE cell_types, ONLY: cell_release,&
cell_type
USE cp_ddapc_methods, ONLY: ddapc_eval_AmI,&
ddapc_eval_gfunc,&
ewald_ddapc_pot,&
solvation_ddapc_pot
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_io_unit,&
cp_logger_type
USE cp_output_handling, ONLY: cp_printkey_is_on
USE ewald_spline_util, ONLY: Setup_Ewald_Spline
USE input_section_types, ONLY: section_vals_get,&
section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
USE kinds, ONLY: dp
USE mathconstants, ONLY: pi
USE message_passing, ONLY: mp_para_env_type
USE particle_types, ONLY: particle_type
USE pw_grid_types, ONLY: pw_grid_type
USE pw_grids, ONLY: pw_grid_release
USE pw_poisson_types, ONLY: pw_poisson_multipole
USE pw_pool_types, ONLY: pw_pool_release,&
pw_pool_type
USE pw_types, ONLY: pw_c1d_gs_type,&
pw_r3d_rs_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_ddapc_types'
PUBLIC :: cp_ddapc_type, cp_ddapc_create, cp_ddapc_release
PUBLIC :: cp_ddapc_ewald_type, cp_ddapc_ewald_create, cp_ddapc_ewald_release
! **************************************************************************************************
!> \author Teodoro Laino
! **************************************************************************************************
TYPE cp_ddapc_type
REAL(KIND=dp) :: c0 = 0.0_dp
REAL(KIND=dp), DIMENSION(:, :), POINTER :: AmI => NULL()
REAL(KIND=dp), DIMENSION(:, :), POINTER :: Md => NULL() ! decoupling
REAL(KIND=dp), DIMENSION(:, :), POINTER :: Mr => NULL() ! recoupling
REAL(KIND=dp), DIMENSION(:, :), POINTER :: Mt => NULL() ! decoupling+recoupling
REAL(KIND=dp), DIMENSION(:, :), POINTER :: Ms => NULL() ! solvation
REAL(KIND=dp), POINTER, DIMENSION(:, :) :: gfunc => NULL()
REAL(KIND=dp), POINTER, DIMENSION(:) :: w => NULL()
END TYPE cp_ddapc_type
! **************************************************************************************************
TYPE cp_ddapc_ewald_type
LOGICAL :: do_decoupling = .FALSE.
LOGICAL :: do_qmmm_periodic_decpl = .FALSE.
LOGICAL :: do_solvation = .FALSE.
LOGICAL :: do_property = .FALSE.
LOGICAL :: do_restraint = .FALSE.
TYPE(section_vals_type), POINTER :: ewald_section => NULL()
TYPE(pw_pool_type), POINTER :: pw_pool_qm => NULL(), pw_pool_mm => NULL()
TYPE(pw_grid_type), POINTER :: pw_grid_qm => NULL(), pw_grid_mm => NULL()
TYPE(pw_r3d_rs_type), POINTER :: coeff_qm => NULL(), coeff_mm => NULL()
END TYPE cp_ddapc_ewald_type
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param cp_para_env ...
!> \param cp_ddapc_env ...
!> \param cp_ddapc_ewald ...
!> \param particle_set ...
!> \param radii ...
!> \param cell ...
!> \param super_cell ...
!> \param rho_tot_g ...
!> \param gcut ...
!> \param iw2 ...
!> \param Vol ...
!> \param force_env_section ...
!> \author Tedoro Laino
!> \note NB receive cp_para_env to pass down to parallelized ewald_ddapc_pot()
! **************************************************************************************************
SUBROUTINE cp_ddapc_create(cp_para_env, cp_ddapc_env, cp_ddapc_ewald, &
particle_set, radii, cell, super_cell, rho_tot_g, gcut, iw2, Vol, &
force_env_section)
TYPE(mp_para_env_type), POINTER :: cp_para_env
TYPE(cp_ddapc_type), INTENT(OUT) :: cp_ddapc_env
TYPE(cp_ddapc_ewald_type), POINTER :: cp_ddapc_ewald
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
REAL(kind=dp), DIMENSION(:), POINTER :: radii
TYPE(cell_type), POINTER :: cell, super_cell
TYPE(pw_c1d_gs_type), INTENT(IN) :: rho_tot_g
REAL(KIND=dp), INTENT(IN) :: gcut
INTEGER, INTENT(IN) :: iw2
REAL(KIND=dp), INTENT(IN) :: Vol
TYPE(section_vals_type), POINTER :: force_env_section
CHARACTER(len=*), PARAMETER :: routineN = 'cp_ddapc_create'
INTEGER :: handle
TYPE(section_vals_type), POINTER :: param_section, solvation_section
CALL timeset(routineN, handle)
NULLIFY (cp_ddapc_env%AmI, &
cp_ddapc_env%Md, &
cp_ddapc_env%Mt, &
cp_ddapc_env%Mr, &
cp_ddapc_env%Ms, &
cp_ddapc_env%gfunc, &
cp_ddapc_env%w)
! Evaluates gfunc and AmI
CALL ddapc_eval_gfunc(cp_ddapc_env%gfunc, cp_ddapc_env%w, gcut, rho_tot_g, radii)
CALL ddapc_eval_AmI(cp_ddapc_env%AmI, &
cp_ddapc_env%c0, &
cp_ddapc_env%gfunc, &
cp_ddapc_env%w, &
particle_set, &
gcut, &
rho_tot_g, &
radii, &
iw2, &
Vol)
IF (cp_ddapc_ewald%do_qmmm_periodic_decpl .OR. &
cp_ddapc_ewald%do_decoupling) THEN
!
! Evaluate the matrix for the Classical contribution to the coupling/decoupling scheme
!
param_section => cp_ddapc_ewald%ewald_section
!NB parallelized ewald_ddapc_pot() needs cp_para_env
CALL ewald_ddapc_pot(cp_para_env, cp_ddapc_ewald%coeff_qm, &
1.0_dp, &
cell, &
param_section, &
particle_set, &
cp_ddapc_env%Md, &
radii)
IF (cp_ddapc_ewald%do_qmmm_periodic_decpl .OR. cp_ddapc_ewald%do_decoupling) THEN
ALLOCATE (cp_ddapc_env%Mt(SIZE(cp_ddapc_env%Md, 1), SIZE(cp_ddapc_env%Md, 2)))
IF (cp_ddapc_ewald%do_decoupling) THEN
! Just decoupling
cp_ddapc_env%Mt = cp_ddapc_env%Md
ELSE
! QMMM periodic calculation
!NB parallelized ewald_ddapc_pot() needs cp_para_env
CALL ewald_ddapc_pot(cp_para_env, cp_ddapc_ewald%coeff_mm, -1.0_dp, super_cell, param_section, &
particle_set, cp_ddapc_env%Mr, radii)
cp_ddapc_env%Mt = cp_ddapc_env%Md + cp_ddapc_env%Mr
END IF
END IF
END IF
IF (cp_ddapc_ewald%do_solvation) THEN
! Spherical Solvation model
solvation_section => section_vals_get_subs_vals(force_env_section, "DFT%SCRF")
CALL solvation_ddapc_pot(solvation_section, &
particle_set, cp_ddapc_env%Ms, radii)
END IF
CALL timestop(handle)
END SUBROUTINE cp_ddapc_create
! **************************************************************************************************
!> \brief ...
!> \param cp_ddapc_env ...
!> \par History
!> none
!> \author Teodoro Laino - [tlaino]
! **************************************************************************************************
SUBROUTINE cp_ddapc_release(cp_ddapc_env)
TYPE(cp_ddapc_type), INTENT(INOUT) :: cp_ddapc_env
IF (ASSOCIATED(cp_ddapc_env%AmI)) THEN
DEALLOCATE (cp_ddapc_env%AmI)
END IF
IF (ASSOCIATED(cp_ddapc_env%Mt)) THEN
DEALLOCATE (cp_ddapc_env%Mt)
END IF
IF (ASSOCIATED(cp_ddapc_env%Md)) THEN
DEALLOCATE (cp_ddapc_env%Md)
END IF
IF (ASSOCIATED(cp_ddapc_env%Mr)) THEN
DEALLOCATE (cp_ddapc_env%Mr)
END IF
IF (ASSOCIATED(cp_ddapc_env%Ms)) THEN
DEALLOCATE (cp_ddapc_env%Ms)
END IF
IF (ASSOCIATED(cp_ddapc_env%gfunc)) THEN
DEALLOCATE (cp_ddapc_env%gfunc)
END IF
IF (ASSOCIATED(cp_ddapc_env%w)) THEN
DEALLOCATE (cp_ddapc_env%w)
END IF
END SUBROUTINE cp_ddapc_release
! **************************************************************************************************
!> \brief ...
!> \param cp_ddapc_ewald ...
!> \param qmmm_decoupl ...
!> \param qm_cell ...
!> \param force_env_section ...
!> \param subsys_section ...
!> \param para_env ...
!> \par History
!> none
!> \author Teodoro Laino - [tlaino]
! **************************************************************************************************
SUBROUTINE cp_ddapc_ewald_create(cp_ddapc_ewald, qmmm_decoupl, qm_cell, &
force_env_section, subsys_section, para_env)
TYPE(cp_ddapc_ewald_type), POINTER :: cp_ddapc_ewald
LOGICAL, INTENT(IN) :: qmmm_decoupl
TYPE(cell_type), POINTER :: qm_cell
TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
TYPE(mp_para_env_type), POINTER :: para_env
INTEGER :: my_val, npts(3), output_unit
INTEGER, DIMENSION(:), POINTER :: ngrids
LOGICAL :: analyt, decoupling, &
do_qmmm_periodic_decpl, do_restraint, &
do_restraintB, do_solvation
REAL(KIND=dp) :: hmat(3, 3)
REAL(KIND=dp), DIMENSION(:), POINTER :: gx, gy, gz, LG
TYPE(cell_type), POINTER :: dummy_cell, mm_cell
TYPE(cp_logger_type), POINTER :: logger
TYPE(section_vals_type), POINTER :: cell_section, grid_print_section, multipole_section, &
poisson_section, printC_section, qmmm_per_section, restraint_section, restraint_sectionB, &
solvation_section
logger => cp_get_default_logger()
output_unit = cp_logger_get_default_io_unit(logger)
CPASSERT(.NOT. ASSOCIATED(cp_ddapc_ewald))
ALLOCATE (cp_ddapc_ewald)
NULLIFY (cp_ddapc_ewald%pw_grid_mm, &
cp_ddapc_ewald%pw_grid_qm, &
cp_ddapc_ewald%ewald_section, &
cp_ddapc_ewald%pw_pool_mm, &
cp_ddapc_ewald%pw_pool_qm, &
cp_ddapc_ewald%coeff_mm, &
cp_ddapc_ewald%coeff_qm)
NULLIFY (multipole_section)
poisson_section => section_vals_get_subs_vals(force_env_section, "DFT%POISSON")
solvation_section => section_vals_get_subs_vals(force_env_section, "DFT%SCRF")
qmmm_per_section => section_vals_get_subs_vals(force_env_section, "QMMM%PERIODIC")
printC_section => section_vals_get_subs_vals(force_env_section, "PROPERTIES%FIT_CHARGE")
restraint_section => section_vals_get_subs_vals(force_env_section, "DFT%QS%DDAPC_RESTRAINT")
restraint_sectionB => section_vals_get_subs_vals(force_env_section, &
"PROPERTIES%ET_COUPLING%DDAPC_RESTRAINT_A")
CALL section_vals_get(solvation_section, explicit=do_solvation)
CALL section_vals_get(poisson_section, explicit=decoupling)
CALL section_vals_get(restraint_section, explicit=do_restraint)
CALL section_vals_get(restraint_sectionB, explicit=do_restraintB)
do_qmmm_periodic_decpl = qmmm_decoupl
cp_ddapc_ewald%do_solvation = do_solvation
cp_ddapc_ewald%do_qmmm_periodic_decpl = do_qmmm_periodic_decpl
cp_ddapc_ewald%do_property = cp_printkey_is_on(logger%iter_info, printC_section)
cp_ddapc_ewald%do_restraint = do_restraint .OR. do_restraintB
! Determining the tasks and further check
IF (do_qmmm_periodic_decpl .AND. decoupling) THEN
! Check than an additional POISSON section has not been defined. In case write a warning
IF (output_unit > 0) &
WRITE (output_unit, '(T2,"WARNING",A)') &
"A calculation with the QMMM periodic model has been requested.", &
"The explicit POISSON section in DFT section will be IGNORED.", &
"QM Electrostatic controlled only by the PERIODIC section in QMMM section"
decoupling = .FALSE.
END IF
IF (decoupling) THEN
! Simple decoupling technique
CALL section_vals_val_get(poisson_section, "POISSON_SOLVER", i_val=my_val)
SELECT CASE (my_val)
CASE (pw_poisson_multipole)
multipole_section => section_vals_get_subs_vals(poisson_section, "MULTIPOLE")
CASE DEFAULT
decoupling = .FALSE.
END SELECT
END IF
cp_ddapc_ewald%do_decoupling = decoupling
IF (cp_ddapc_ewald%do_qmmm_periodic_decpl) THEN
! QMMM periodic
multipole_section => section_vals_get_subs_vals(qmmm_per_section, "MULTIPOLE")
END IF
cp_ddapc_ewald%ewald_section => multipole_section
IF (cp_ddapc_ewald%do_decoupling .OR. cp_ddapc_ewald%do_qmmm_periodic_decpl) THEN
! Do we do the calculation analytically or interpolating the g-space factor?
CALL section_vals_val_get(multipole_section, "ANALYTICAL_GTERM", l_val=analyt)
IF (.NOT. analyt) THEN
CALL section_vals_val_get(multipole_section, "ngrids", i_vals=ngrids)
npts = ngrids
NULLIFY (LG, gx, gy, gz)
hmat = qm_cell%hmat
CALL eval_lg(multipole_section, hmat, qm_cell%deth, LG, gx, gy, gz)
grid_print_section => section_vals_get_subs_vals(force_env_section, "PRINT%GRID_INFORMATION")
CALL Setup_Ewald_Spline(pw_grid=cp_ddapc_ewald%pw_grid_qm, pw_pool=cp_ddapc_ewald%pw_pool_qm, &
coeff=cp_ddapc_ewald%coeff_qm, LG=LG, gx=gx, gy=gy, gz=gz, hmat=hmat, npts=npts, &
param_section=multipole_section, tag="ddapc", &
print_section=grid_print_section)
DEALLOCATE (LG)
DEALLOCATE (gx)
DEALLOCATE (gy)
DEALLOCATE (gz)
IF (cp_ddapc_ewald%do_qmmm_periodic_decpl) THEN
NULLIFY (mm_cell, dummy_cell)
cell_section => section_vals_get_subs_vals(subsys_section, "CELL")
CALL read_cell(mm_cell, dummy_cell, cell_section=cell_section, para_env=para_env)
hmat = mm_cell%hmat
CALL eval_lg(multipole_section, hmat, mm_cell%deth, LG, gx, gy, gz)
grid_print_section => section_vals_get_subs_vals(force_env_section, "PRINT%GRID_INFORMATION")
CALL Setup_Ewald_Spline(pw_grid=cp_ddapc_ewald%pw_grid_mm, pw_pool=cp_ddapc_ewald%pw_pool_mm, &
coeff=cp_ddapc_ewald%coeff_mm, LG=LG, gx=gx, gy=gy, gz=gz, hmat=hmat, npts=npts, &
param_section=multipole_section, tag="ddapc", &
print_section=grid_print_section)
DEALLOCATE (LG)
DEALLOCATE (gx)
DEALLOCATE (gy)
DEALLOCATE (gz)
CALL cell_release(dummy_cell)
CALL cell_release(mm_cell)
END IF
END IF
END IF
END SUBROUTINE cp_ddapc_ewald_create
! **************************************************************************************************
!> \brief ...
!> \param multipole_section ...
!> \param hmat ...
!> \param deth ...
!> \param LG ...
!> \param gx ...
!> \param gy ...
!> \param gz ...
!> \par History
!> none
!> \author Teodoro Laino - [tlaino]
! **************************************************************************************************
SUBROUTINE eval_lg(multipole_section, hmat, deth, LG, gx, gy, gz)
TYPE(section_vals_type), POINTER :: multipole_section
REAL(KIND=dp), INTENT(IN) :: hmat(3, 3), deth
REAL(KIND=dp), DIMENSION(:), POINTER :: LG, gx, gy, gz
INTEGER :: i, k1, k2, k3, n_rep, ndim, nmax1, &
nmax2, nmax3
REAL(KIND=dp) :: alpha, eps, fac, fs, fvec(3), galpha, &
gsq, gsqi, rcut, tol, tol1
rcut = MIN(hmat(1, 1), hmat(2, 2), hmat(3, 3))/2.0_dp
CALL section_vals_val_get(multipole_section, "RCUT", n_rep_val=n_rep)
IF (n_rep == 1) CALL section_vals_val_get(multipole_section, "RCUT", r_val=rcut)
CALL section_vals_val_get(multipole_section, "EWALD_PRECISION", r_val=eps)
eps = MIN(ABS(eps), 0.5_dp)
tol = SQRT(ABS(LOG(eps*rcut)))
alpha = SQRT(ABS(LOG(eps*rcut*tol)))/rcut
galpha = 1.0_dp/(4.0_dp*alpha*alpha)
tol1 = SQRT(-LOG(eps*rcut*(2.0_dp*tol*alpha)**2))
nmax1 = NINT(0.25_dp + hmat(1, 1)*alpha*tol1/pi)
nmax2 = NINT(0.25_dp + hmat(2, 2)*alpha*tol1/pi)
nmax3 = NINT(0.25_dp + hmat(3, 3)*alpha*tol1/pi)
fac = 1.e0_dp/deth
fvec = 2.0_dp*pi/(/hmat(1, 1), hmat(2, 2), hmat(3, 3)/)
ndim = (nmax1 + 1)*(2*nmax2 + 1)*(2*nmax3 + 1) - 1
ALLOCATE (LG(ndim))
ALLOCATE (gx(ndim))
ALLOCATE (gy(ndim))
ALLOCATE (gz(ndim))
i = 0
DO k1 = 0, nmax1
DO k2 = -nmax2, nmax2
DO k3 = -nmax3, nmax3
IF (k1 == 0 .AND. k2 == 0 .AND. k3 == 0) CYCLE
i = i + 1
fs = 2.0_dp; IF (k1 == 0) fs = 1.0_dp
gx(i) = fvec(1)*REAL(k1, KIND=dp)
gy(i) = fvec(2)*REAL(k2, KIND=dp)
gz(i) = fvec(3)*REAL(k3, KIND=dp)
gsq = gx(i)*gx(i) + gy(i)*gy(i) + gz(i)*gz(i)
gsqi = fs/gsq
LG(i) = fac*gsqi*EXP(-galpha*gsq)
END DO
END DO
END DO
END SUBROUTINE eval_lg
! **************************************************************************************************
!> \brief ...
!> \param cp_ddapc_ewald ...
!> \par History
!> none
!> \author Teodoro Laino - [tlaino]
! **************************************************************************************************
SUBROUTINE cp_ddapc_ewald_release(cp_ddapc_ewald)
TYPE(cp_ddapc_ewald_type), POINTER :: cp_ddapc_ewald
IF (ASSOCIATED(cp_ddapc_ewald)) THEN
IF (ASSOCIATED(cp_ddapc_ewald%coeff_qm)) THEN
CALL cp_ddapc_ewald%pw_pool_qm%give_back_pw(cp_ddapc_ewald%coeff_qm)
DEALLOCATE (cp_ddapc_ewald%coeff_qm)
END IF
IF (ASSOCIATED(cp_ddapc_ewald%coeff_mm)) THEN
CALL cp_ddapc_ewald%pw_pool_mm%give_back_pw(cp_ddapc_ewald%coeff_mm)
DEALLOCATE (cp_ddapc_ewald%coeff_mm)
END IF
IF (ASSOCIATED(cp_ddapc_ewald%pw_pool_qm)) THEN
CALL pw_pool_release(cp_ddapc_ewald%pw_pool_qm)
CPASSERT(.NOT. ASSOCIATED(cp_ddapc_ewald%pw_pool_qm))
END IF
IF (ASSOCIATED(cp_ddapc_ewald%pw_pool_mm)) THEN
CALL pw_pool_release(cp_ddapc_ewald%pw_pool_mm)
CPASSERT(.NOT. ASSOCIATED(cp_ddapc_ewald%pw_pool_mm))
END IF
IF (ASSOCIATED(cp_ddapc_ewald%pw_grid_qm)) THEN
CALL pw_grid_release(cp_ddapc_ewald%pw_grid_qm)
CPASSERT(.NOT. ASSOCIATED(cp_ddapc_ewald%pw_grid_qm))
END IF
IF (ASSOCIATED(cp_ddapc_ewald%pw_grid_mm)) THEN
CALL pw_grid_release(cp_ddapc_ewald%pw_grid_mm)
CPASSERT(.NOT. ASSOCIATED(cp_ddapc_ewald%pw_grid_mm))
END IF
DEALLOCATE (cp_ddapc_ewald)
END IF
END SUBROUTINE cp_ddapc_ewald_release
END MODULE cp_ddapc_types