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cp_ddapc_util.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2021 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Density Derived atomic point charges from a QM calculation
!> (see Bloechl, J. Chem. Phys. Vol. 103 pp. 7422-7428)
!> \par History
!> 08.2005 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
MODULE cp_ddapc_util
USE atomic_charges, ONLY: print_atomic_charges
USE cell_types, ONLY: cell_type
USE cp_control_types, ONLY: ddapc_restraint_type,&
dft_control_type
USE cp_ddapc_forces, ONLY: evaluate_restraint_functional
USE cp_ddapc_methods, ONLY: build_A_matrix,&
build_b_vector,&
build_der_A_matrix_rows,&
build_der_b_vector,&
cleanup_g_dot_rvec_sin_cos,&
prep_g_dot_rvec_sin_cos
USE cp_ddapc_types, ONLY: cp_ddapc_create,&
cp_ddapc_type
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
USE cp_output_handling, ONLY: cp_print_key_finished_output,&
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
USE input_constants, ONLY: do_full_density,&
do_spin_density
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
USE kinds, ONLY: default_string_length,&
dp
USE mathconstants, ONLY: pi
USE message_passing, ONLY: mp_sum
USE particle_types, ONLY: particle_type
USE pw_env_types, ONLY: pw_env_get,&
pw_env_type
USE pw_methods, ONLY: pw_axpy,&
pw_copy,&
pw_transfer
USE pw_pool_types, ONLY: pw_pool_create_pw,&
pw_pool_give_back_pw,&
pw_pool_type
USE pw_types, ONLY: COMPLEXDATA1D,&
RECIPROCALSPACE,&
pw_p_type,&
pw_type
USE qs_charges_types, ONLY: qs_charges_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_kind_types, ONLY: qs_kind_type
USE qs_rho_types, ONLY: qs_rho_get,&
qs_rho_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .FALSE.
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_ddapc_util'
PUBLIC :: get_ddapc, &
restraint_functional_potential, &
modify_hartree_pot, &
cp_ddapc_init
CONTAINS
! **************************************************************************************************
!> \brief Initialize the cp_ddapc_environment
!> \param qs_env ...
!> \par History
!> 08.2005 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE cp_ddapc_init(qs_env)
TYPE(qs_environment_type), POINTER :: qs_env
CHARACTER(len=*), PARAMETER :: routineN = 'cp_ddapc_init'
INTEGER :: handle, i, iw, iw2, n_rep_val, num_gauss
LOGICAL :: allocate_ddapc_env, unimplemented
REAL(KIND=dp) :: gcut, pfact, rcmin, Vol
REAL(KIND=dp), DIMENSION(:), POINTER :: inp_radii, radii
TYPE(cell_type), POINTER :: cell, super_cell
TYPE(cp_logger_type), POINTER :: logger
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(dft_control_type), POINTER :: dft_control
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(pw_env_type), POINTER :: pw_env
TYPE(pw_p_type), POINTER :: rho0_s_gs, rho_core
TYPE(pw_pool_type), POINTER :: auxbas_pool
TYPE(pw_type), POINTER :: rho_tot_g
TYPE(qs_charges_type), POINTER :: qs_charges
TYPE(qs_rho_type), POINTER :: rho
TYPE(section_vals_type), POINTER :: density_fit_section
CALL timeset(routineN, handle)
logger => cp_get_default_logger()
NULLIFY (dft_control, rho, rho_tot_g, rho_core, rho0_s_gs, pw_env, &
radii, inp_radii, particle_set, qs_charges, para_env)
CALL get_qs_env(qs_env, dft_control=dft_control)
allocate_ddapc_env = qs_env%cp_ddapc_ewald%do_solvation .OR. &
qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl .OR. &
qs_env%cp_ddapc_ewald%do_decoupling .OR. &
qs_env%cp_ddapc_ewald%do_restraint
unimplemented = dft_control%qs_control%semi_empirical .OR. &
dft_control%qs_control%dftb .OR. &
dft_control%qs_control%xtb
IF (allocate_ddapc_env .AND. unimplemented) THEN
CPABORT("DDAP charges work only with GPW/GAPW code.")
END IF
allocate_ddapc_env = allocate_ddapc_env .OR. &
qs_env%cp_ddapc_ewald%do_property
allocate_ddapc_env = allocate_ddapc_env .AND. (.NOT. unimplemented)
IF (allocate_ddapc_env) THEN
CALL get_qs_env(qs_env=qs_env, &
dft_control=dft_control, &
rho=rho, &
rho_core=rho_core, &
rho0_s_gs=rho0_s_gs, &
pw_env=pw_env, &
qs_charges=qs_charges, &
particle_set=particle_set, &
cell=cell, &
super_cell=super_cell, &
para_env=para_env)
density_fit_section => section_vals_get_subs_vals(qs_env%input, "DFT%DENSITY_FITTING")
iw = cp_print_key_unit_nr(logger, density_fit_section, &
"PROGRAM_RUN_INFO", ".FitCharge")
IF (iw > 0) THEN
WRITE (iw, '(/,A)') " Initializing the DDAPC Environment"
END IF
CALL pw_env_get(pw_env=pw_env, auxbas_pw_pool=auxbas_pool)
CALL pw_pool_create_pw(auxbas_pool, rho_tot_g, in_space=RECIPROCALSPACE, &
use_data=COMPLEXDATA1D)
Vol = rho_tot_g%pw_grid%vol
!
! Get Input Parameters
!
CALL section_vals_val_get(density_fit_section, "RADII", n_rep_val=n_rep_val)
IF (n_rep_val /= 0) THEN
CALL section_vals_val_get(density_fit_section, "RADII", r_vals=inp_radii)
num_gauss = SIZE(inp_radii)
ALLOCATE (radii(num_gauss))
radii = inp_radii
ELSE
CALL section_vals_val_get(density_fit_section, "NUM_GAUSS", i_val=num_gauss)
CALL section_vals_val_get(density_fit_section, "MIN_RADIUS", r_val=rcmin)
CALL section_vals_val_get(density_fit_section, "PFACTOR", r_val=pfact)
ALLOCATE (radii(num_gauss))
DO i = 1, num_gauss
radii(i) = rcmin*pfact**(i - 1)
END DO
END IF
CALL section_vals_val_get(density_fit_section, "GCUT", r_val=gcut)
! Create DDAPC environment
iw2 = cp_print_key_unit_nr(logger, density_fit_section, &
"PROGRAM_RUN_INFO/CONDITION_NUMBER", ".FitCharge")
! Initialization of the cp_ddapc_env and of the cp_ddapc_ewald environment
!NB pass qs_env%para_env for parallelization of ewald_ddapc_pot()
CALL cp_ddapc_create(para_env, &
qs_env%cp_ddapc_env, &
qs_env%cp_ddapc_ewald, &
particle_set, &
radii, &
cell, &
super_cell, &
rho_tot_g, &
gcut, &
iw2, &
Vol, &
qs_env%input)
CALL cp_print_key_finished_output(iw2, logger, density_fit_section, &
"PROGRAM_RUN_INFO/CONDITION_NUMBER")
DEALLOCATE (radii)
CALL pw_pool_give_back_pw(auxbas_pool, rho_tot_g, &
accept_non_compatible=.TRUE.)
END IF
CALL timestop(handle)
END SUBROUTINE cp_ddapc_init
! **************************************************************************************************
!> \brief Computes the Density Derived Atomic Point Charges
!> \param qs_env ...
!> \param calc_force ...
!> \param density_fit_section ...
!> \param density_type ...
!> \param qout1 ...
!> \param qout2 ...
!> \param out_radii ...
!> \param dq_out ...
!> \param ext_rho_tot_g ...
!> \param Itype_of_density ...
!> \param iwc ...
!> \par History
!> 08.2005 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
RECURSIVE SUBROUTINE get_ddapc(qs_env, calc_force, density_fit_section, &
density_type, qout1, qout2, out_radii, dq_out, ext_rho_tot_g, &
Itype_of_density, iwc)
TYPE(qs_environment_type), POINTER :: qs_env
LOGICAL, INTENT(in), OPTIONAL :: calc_force
TYPE(section_vals_type), POINTER :: density_fit_section
INTEGER, OPTIONAL :: density_type
REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: qout1, qout2, out_radii
REAL(KIND=dp), DIMENSION(:, :, :), OPTIONAL, &
POINTER :: dq_out
TYPE(pw_type), OPTIONAL, POINTER :: ext_rho_tot_g
CHARACTER(LEN=*), OPTIONAL :: Itype_of_density
INTEGER, INTENT(IN), OPTIONAL :: iwc
CHARACTER(len=*), PARAMETER :: routineN = 'get_ddapc'
CHARACTER(LEN=default_string_length) :: type_of_density
INTEGER :: handle, handle2, handle3, i, ii, &
iparticle, iparticle0, ispin, iw, j, &
myid, n_rep_val, ndim, nparticles, &
num_gauss, pmax, pmin
LOGICAL :: need_f
REAL(KIND=dp) :: c1, c3, ch_dens, gcut, pfact, rcmin, Vol
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: AmI_bv, AmI_cv, bv, cv, cvT_AmI, &
cvT_AmI_dAmj, dAmj_qv, qtot, qv
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: dbv, g_dot_rvec_cos, g_dot_rvec_sin
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: dAm, dqv, tv
REAL(KIND=dp), DIMENSION(:), POINTER :: inp_radii, radii
TYPE(cell_type), POINTER :: cell, super_cell
TYPE(cp_ddapc_type), POINTER :: cp_ddapc_env
TYPE(cp_logger_type), POINTER :: logger
TYPE(dft_control_type), POINTER :: dft_control
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(pw_env_type), POINTER :: pw_env
TYPE(pw_p_type), DIMENSION(:), POINTER :: rho_g, rho_r
TYPE(pw_p_type), POINTER :: rho0_s_gs, rho_core
TYPE(pw_pool_type), POINTER :: auxbas_pool
TYPE(pw_type), POINTER :: rho_tot_g
TYPE(qs_charges_type), POINTER :: qs_charges
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(qs_rho_type), POINTER :: rho
!NB variables for doing build_der_A_matrix_rows in blocks
!NB refactor math in inner loop - no need for dqv0
!!NB refactor math in inner loop - new temporaries
EXTERNAL dgemv, dgemm
CALL timeset(routineN, handle)
need_f = .FALSE.
IF (PRESENT(calc_force)) need_f = calc_force
logger => cp_get_default_logger()
NULLIFY (dft_control, rho, rho_tot_g, rho_core, rho0_s_gs, pw_env, rho_g, rho_r, &
radii, inp_radii, particle_set, qs_kind_set, qs_charges, cp_ddapc_env)
CALL get_qs_env(qs_env=qs_env, &
dft_control=dft_control, &
rho=rho, &
rho_core=rho_core, &
rho0_s_gs=rho0_s_gs, &
pw_env=pw_env, &
qs_charges=qs_charges, &
particle_set=particle_set, &
qs_kind_set=qs_kind_set, &
cell=cell, &
super_cell=super_cell)
CALL qs_rho_get(rho, rho_r=rho_r, rho_g=rho_g)
IF (PRESENT(iwc)) THEN
iw = iwc
ELSE
iw = cp_print_key_unit_nr(logger, density_fit_section, &
"PROGRAM_RUN_INFO", ".FitCharge")
END IF
CALL pw_env_get(pw_env=pw_env, &
auxbas_pw_pool=auxbas_pool)
CALL pw_pool_create_pw(auxbas_pool, rho_tot_g, in_space=RECIPROCALSPACE, &
use_data=COMPLEXDATA1D)
IF (PRESENT(ext_rho_tot_g)) THEN
! If provided use the input density in g-space
CALL pw_transfer(ext_rho_tot_g, rho_tot_g)
type_of_density = Itype_of_density
ELSE
IF (PRESENT(density_type)) THEN
myid = density_type
ELSE
CALL section_vals_val_get(qs_env%input, &
"PROPERTIES%FIT_CHARGE%TYPE_OF_DENSITY", i_val=myid)
END IF
SELECT CASE (myid)
CASE (do_full_density)
! Otherwise build the total QS density (electron+nuclei) in G-space
IF (dft_control%qs_control%gapw) THEN
CALL pw_transfer(rho0_s_gs%pw, rho_tot_g)
ELSE
CALL pw_transfer(rho_core%pw, rho_tot_g)
END IF
DO ispin = 1, SIZE(rho_g)
CALL pw_axpy(rho_g(ispin)%pw, rho_tot_g)
END DO
type_of_density = "FULL DENSITY"
CASE (do_spin_density)
CALL pw_copy(rho_g(1)%pw, rho_tot_g)
CALL pw_axpy(rho_g(2)%pw, rho_tot_g, alpha=-1._dp)
type_of_density = "SPIN DENSITY"
END SELECT
END IF
Vol = rho_r(1)%pw%pw_grid%vol
ch_dens = 0.0_dp
! should use pw_integrate
IF (rho_tot_g%pw_grid%have_g0) ch_dens = REAL(rho_tot_g%cc(1), KIND=dp)
CALL mp_sum(ch_dens, logger%para_env%group)
!
! Get Input Parameters
!
CALL section_vals_val_get(density_fit_section, "RADII", n_rep_val=n_rep_val)
IF (n_rep_val /= 0) THEN
CALL section_vals_val_get(density_fit_section, "RADII", r_vals=inp_radii)
num_gauss = SIZE(inp_radii)
ALLOCATE (radii(num_gauss))
radii = inp_radii
ELSE
CALL section_vals_val_get(density_fit_section, "NUM_GAUSS", i_val=num_gauss)
CALL section_vals_val_get(density_fit_section, "MIN_RADIUS", r_val=rcmin)
CALL section_vals_val_get(density_fit_section, "PFACTOR", r_val=pfact)
ALLOCATE (radii(num_gauss))
DO i = 1, num_gauss
radii(i) = rcmin*pfact**(i - 1)
END DO
END IF
IF (PRESENT(out_radii)) THEN
IF (ASSOCIATED(out_radii)) THEN
DEALLOCATE (out_radii)
END IF
ALLOCATE (out_radii(SIZE(radii)))
out_radii = radii
END IF
CALL section_vals_val_get(density_fit_section, "GCUT", r_val=gcut)
cp_ddapc_env => qs_env%cp_ddapc_env
!
! Start with the linear system
!
ndim = SIZE(particle_set)*SIZE(radii)
ALLOCATE (bv(ndim))
ALLOCATE (qv(ndim))
ALLOCATE (qtot(SIZE(particle_set)))
ALLOCATE (cv(ndim))
CALL timeset(routineN//"-charges", handle2)
bv(:) = 0.0_dp
cv(:) = 1.0_dp/Vol
CALL build_b_vector(bv, cp_ddapc_env%gfunc, cp_ddapc_env%w, &
particle_set, radii, rho_tot_g, gcut); bv(:) = bv(:)/Vol
CALL mp_sum(bv, rho_tot_g%pw_grid%para%group)
c1 = DOT_PRODUCT(cv, MATMUL(cp_ddapc_env%AmI, bv)) - ch_dens
c1 = c1/cp_ddapc_env%c0
qv(:) = -MATMUL(cp_ddapc_env%AmI, (bv - c1*cv))
j = 0
qtot = 0.0_dp
DO i = 1, ndim, num_gauss
j = j + 1
DO ii = 1, num_gauss
qtot(j) = qtot(j) + qv((i - 1) + ii)
END DO
END DO
IF (PRESENT(qout1)) THEN
IF (ASSOCIATED(qout1)) THEN
CPASSERT(SIZE(qout1) == SIZE(qv))
ELSE
ALLOCATE (qout1(SIZE(qv)))
END IF
qout1 = qv
END IF
IF (PRESENT(qout2)) THEN
IF (ASSOCIATED(qout2)) THEN
CPASSERT(SIZE(qout2) == SIZE(qtot))
ELSE
ALLOCATE (qout2(SIZE(qtot)))
END IF
qout2 = qtot
END IF
CALL print_atomic_charges(particle_set, qs_kind_set, iw, title=" DDAP "// &
TRIM(type_of_density)//" charges:", atomic_charges=qtot)
CALL timestop(handle2)
!
! If requested evaluate also the correction to derivatives due to Pulay Forces
!
IF (need_f) THEN
CALL timeset(routineN//"-forces", handle3)
IF (iw > 0) THEN
WRITE (iw, '(T3,A)') " Evaluating DDAPC atomic derivatives .."
END IF
ALLOCATE (dAm(ndim, ndim, 3))
ALLOCATE (dbv(ndim, 3))
ALLOCATE (dqv(ndim, SIZE(particle_set), 3))
!NB refactor math in inner loop - no more dqv0, but new temporaries instead
ALLOCATE (cvT_AmI(ndim))
ALLOCATE (cvT_AmI_dAmj(ndim))
ALLOCATE (tv(ndim, SIZE(particle_set), 3))
ALLOCATE (AmI_cv(ndim))
cvT_AmI(:) = MATMUL(cv, cp_ddapc_env%AmI)
AmI_cv(:) = MATMUL(cp_ddapc_env%AmI, cv)
ALLOCATE (dAmj_qv(ndim))
ALLOCATE (AmI_bv(ndim))
AmI_bv(:) = MATMUL(cp_ddapc_env%AmI, bv)
!NB call routine to precompute sin(g.r) and cos(g.r),
! so it doesn't have to be done for each r_i-r_j pair in build_der_A_matrix_rows()
CALL prep_g_dot_rvec_sin_cos(rho_tot_g, particle_set, gcut, g_dot_rvec_sin, g_dot_rvec_cos)
!NB do build_der_A_matrix_rows in blocks, for more efficient use of DGEMM
#define NPSET 100
DO iparticle0 = 1, SIZE(particle_set), NPSET
nparticles = MIN(NPSET, SIZE(particle_set) - iparticle0 + 1)
!NB each dAm is supposed to have one block of rows and one block of columns
!NB for derivatives with respect to each atom. build_der_A_matrix_rows()
!NB just returns rows, since dAm is symmetric, and missing columns can be
!NB reconstructed with a simple transpose, as below
CALL build_der_A_matrix_rows(dAm, cp_ddapc_env%gfunc, cp_ddapc_env%w, &
particle_set, radii, rho_tot_g, gcut, iparticle0, &
nparticles, g_dot_rvec_sin, g_dot_rvec_cos)
!NB no more reduction of dbv and dAm - instead we go through with each node's contribution
!NB and reduce resulting charges/forces once, at the end. Intermediate speedup can be
!NB had by reducing dqv after the inner loop, and then other routines don't need to know
!NB that contributions to dqv are distributed over the nodes.
!NB also get rid of zeroing of dAm and division by Vol**2 - it's slow, and can be done
!NB more quickly later, to a scalar or vector rather than a matrix
DO iparticle = iparticle0, iparticle0 + nparticles - 1
IF (debug_this_module) THEN
CALL debug_der_A_matrix(dAm, particle_set, radii, rho_tot_g, &
gcut, iparticle, Vol, qs_env)
cp_ddapc_env => qs_env%cp_ddapc_env
END IF
dbv(:, :) = 0.0_dp
CALL build_der_b_vector(dbv, cp_ddapc_env%gfunc, cp_ddapc_env%w, &
particle_set, radii, rho_tot_g, gcut, iparticle)
dbv(:, :) = dbv(:, :)/Vol
IF (debug_this_module) THEN
CALL debug_der_b_vector(dbv, particle_set, radii, rho_tot_g, &
gcut, iparticle, Vol, qs_env)
cp_ddapc_env => qs_env%cp_ddapc_env
END IF
DO j = 1, 3
!NB dAmj is actually pretty sparse - one block of cols + one block of rows - use this here:
pmin = (iparticle - 1)*SIZE(radii) + 1
pmax = iparticle*SIZE(radii)
!NB multiply by block of columns that aren't explicitly in dAm, but can be reconstructured
!NB as transpose of relevant block of rows
IF (pmin > 1) THEN
dAmj_qv(:pmin - 1) = MATMUL(TRANSPOSE(dAm(pmin:pmax, :pmin - 1, j)), qv(pmin:pmax))
cvT_AmI_dAmj(:pmin - 1) = MATMUL(TRANSPOSE(dAm(pmin:pmax, :pmin - 1, j)), cvT_AmI(pmin:pmax))
ENDIF
!NB multiply by block of rows that are explicitly in dAm
dAmj_qv(pmin:pmax) = MATMUL(dAm(pmin:pmax, :, j), qv(:))
cvT_AmI_dAmj(pmin:pmax) = MATMUL(dAm(pmin:pmax, :, j), cvT_AmI(:))
!NB multiply by block of columns that aren't explicitly in dAm, but can be reconstructured
!NB as transpose of relevant block of rows
IF (pmax < SIZE(particle_set)*SIZE(radii)) THEN
dAmj_qv(pmax + 1:) = MATMUL(TRANSPOSE(dAm(pmin:pmax, pmax + 1:, j)), qv(pmin:pmax))
cvT_AmI_dAmj(pmax + 1:) = MATMUL(TRANSPOSE(dAm(pmin:pmax, pmax + 1:, j)), cvT_AmI(pmin:pmax))
ENDIF
dAmj_qv(:) = dAmj_qv(:)/(Vol*Vol)
cvT_AmI_dAmj(:) = cvT_AmI_dAmj(:)/(Vol*Vol)
c3 = DOT_PRODUCT(cvT_AmI_dAmj, AmI_bv) - DOT_PRODUCT(cvT_AmI, dbv(:, j)) - c1*DOT_PRODUCT(cvT_AmI_dAmj, AmI_cv)
tv(:, iparticle, j) = -(dAmj_qv(:) + dbv(:, j) + c3/cp_ddapc_env%c0*cv)
END DO ! j
!NB zero relevant parts of dAm here
dAm((iparticle - 1)*SIZE(radii) + 1:iparticle*SIZE(radii), :, :) = 0.0_dp
!! dAm(:,(iparticle-1)*SIZE(radii)+1:iparticle*SIZE(radii),:) = 0.0_dp
END DO ! iparticle
END DO ! iparticle0
!NB final part of refactoring of math - one dgemm is faster than many dgemv
CALL dgemm('N', 'N', SIZE(dqv, 1), SIZE(dqv, 2)*SIZE(dqv, 3), SIZE(cp_ddapc_env%AmI, 2), 1.0_dp, &
cp_ddapc_env%AmI, SIZE(cp_ddapc_env%AmI, 1), tv, SIZE(tv, 1), 0.0_dp, dqv, SIZE(dqv, 1))
!NB deallocate g_dot_rvec_sin and g_dot_rvec_cos
CALL cleanup_g_dot_rvec_sin_cos(g_dot_rvec_sin, g_dot_rvec_cos)
!NB moved reduction out to where dqv is used to compute
!NB a force contribution (smaller array to reduce, just size(particle_set) x 3)
!NB namely ewald_ddapc_force(), cp_decl_ddapc_forces(), restraint_functional_force()
CPASSERT(PRESENT(dq_out))
IF (.NOT. ASSOCIATED(dq_out)) THEN
ALLOCATE (dq_out(SIZE(dqv, 1), SIZE(dqv, 2), SIZE(dqv, 3)))
ELSE
CPASSERT(SIZE(dqv, 1) == SIZE(dq_out, 1))
CPASSERT(SIZE(dqv, 2) == SIZE(dq_out, 2))
CPASSERT(SIZE(dqv, 3) == SIZE(dq_out, 3))
END IF
dq_out = dqv
IF (debug_this_module) THEN
CALL debug_charge(dqv, qs_env, density_fit_section, &
particle_set, radii, rho_tot_g, type_of_density)
cp_ddapc_env => qs_env%cp_ddapc_env
END IF
DEALLOCATE (dqv)
DEALLOCATE (dAm)
DEALLOCATE (dbv)
!NB deallocate new temporaries
DEALLOCATE (cvT_AmI)
DEALLOCATE (cvT_AmI_dAmj)
DEALLOCATE (AmI_cv)
DEALLOCATE (tv)
DEALLOCATE (dAmj_qv)
DEALLOCATE (AmI_bv)
CALL timestop(handle3)
END IF
!
! End of charge fit
!
DEALLOCATE (radii)
DEALLOCATE (bv)
DEALLOCATE (cv)
DEALLOCATE (qv)
DEALLOCATE (qtot)
IF (.NOT. PRESENT(iwc)) THEN
CALL cp_print_key_finished_output(iw, logger, density_fit_section, &
"PROGRAM_RUN_INFO")
END IF
CALL pw_pool_give_back_pw(auxbas_pool, rho_tot_g, &
accept_non_compatible=.TRUE.)
CALL timestop(handle)
END SUBROUTINE get_ddapc
! **************************************************************************************************
!> \brief modify hartree potential to handle restraints in DDAPC scheme
!> \param v_hartree_gspace ...
!> \param density_fit_section ...
!> \param particle_set ...
!> \param AmI ...
!> \param radii ...
!> \param charges ...
!> \param ddapc_restraint_control ...
!> \param energy_res ...
!> \par History
!> 02.2006 modified [Teo]
! **************************************************************************************************
SUBROUTINE restraint_functional_potential(v_hartree_gspace, &
density_fit_section, particle_set, AmI, radii, charges, &
ddapc_restraint_control, energy_res)
TYPE(pw_p_type) :: v_hartree_gspace
TYPE(section_vals_type), POINTER :: density_fit_section
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
REAL(KIND=dp), DIMENSION(:, :), POINTER :: AmI
REAL(KIND=dp), DIMENSION(:), POINTER :: radii, charges
TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
REAL(KIND=dp), INTENT(INOUT) :: energy_res
CHARACTER(len=*), PARAMETER :: routineN = 'restraint_functional_potential'
COMPLEX(KIND=dp) :: g_corr, phase
INTEGER :: handle, idim, ig, igauss, iparticle, &
n_gauss
REAL(KIND=dp) :: arg, fac, fac2, g2, gcut, gcut2, gfunc, &
gvec(3), rc, rc2, rvec(3), sfac, Vol, w
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: cv, uv
TYPE(pw_type), POINTER :: g_hartree
CALL timeset(routineN, handle)
NULLIFY (g_hartree)
n_gauss = SIZE(radii)
ALLOCATE (cv(n_gauss*SIZE(particle_set)))
ALLOCATE (uv(n_gauss*SIZE(particle_set)))
uv = 0.0_dp
CALL evaluate_restraint_functional(ddapc_restraint_control, n_gauss, uv, &
charges, energy_res)
!
CALL section_vals_val_get(density_fit_section, "GCUT", r_val=gcut)
gcut2 = gcut*gcut
g_hartree => v_hartree_gspace%pw
Vol = g_hartree%pw_grid%vol
cv = 1.0_dp/Vol
sfac = -1.0_dp/Vol
fac = DOT_PRODUCT(cv, MATMUL(AmI, cv))
fac2 = DOT_PRODUCT(cv, MATMUL(AmI, uv))
cv(:) = uv - cv*fac2/fac
cv(:) = MATMUL(AmI, cv)
IF (g_hartree%pw_grid%have_g0) g_hartree%cc(1) = g_hartree%cc(1) + sfac*fac2/fac
DO ig = g_hartree%pw_grid%first_gne0, g_hartree%pw_grid%ngpts_cut_local
g2 = g_hartree%pw_grid%gsq(ig)
w = 4.0_dp*pi*(g2 - gcut2)**2.0_dp/(g2*gcut2)
IF (g2 > gcut2) EXIT
gvec = g_hartree%pw_grid%g(:, ig)
g_corr = 0.0_dp
idim = 0
DO iparticle = 1, SIZE(particle_set)
DO igauss = 1, SIZE(radii)
idim = idim + 1
rc = radii(igauss)
rc2 = rc*rc
rvec = particle_set(iparticle)%r
arg = DOT_PRODUCT(gvec, rvec)
phase = CMPLX(COS(arg), -SIN(arg), KIND=dp)
gfunc = EXP(-g2*rc2/4.0_dp)
g_corr = g_corr + gfunc*cv(idim)*phase
END DO
END DO
g_corr = g_corr*w
g_hartree%cc(ig) = g_hartree%cc(ig) + sfac*g_corr/Vol
END DO
CALL timestop(handle)
END SUBROUTINE restraint_functional_potential
! **************************************************************************************************
!> \brief Modify the Hartree potential
!> \param v_hartree_gspace ...
!> \param density_fit_section ...
!> \param particle_set ...
!> \param M ...
!> \param AmI ...
!> \param radii ...
!> \param charges ...
!> \par History
!> 08.2005 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE modify_hartree_pot(v_hartree_gspace, density_fit_section, &
particle_set, M, AmI, radii, charges)
TYPE(pw_p_type) :: v_hartree_gspace
TYPE(section_vals_type), POINTER :: density_fit_section
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
REAL(KIND=dp), DIMENSION(:, :), POINTER :: M, AmI
REAL(KIND=dp), DIMENSION(:), POINTER :: radii, charges
CHARACTER(len=*), PARAMETER :: routineN = 'modify_hartree_pot'
COMPLEX(KIND=dp) :: g_corr, phase
INTEGER :: handle, idim, ig, igauss, iparticle
REAL(kind=dp) :: arg, fac, fac2, g2, gcut, gcut2, gfunc, &
gvec(3), rc, rc2, rvec(3), sfac, Vol, w
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: cv, uv
TYPE(pw_type), POINTER :: g_hartree
CALL timeset(routineN, handle)
NULLIFY (g_hartree)
CALL section_vals_val_get(density_fit_section, "GCUT", r_val=gcut)
gcut2 = gcut*gcut
g_hartree => v_hartree_gspace%pw
Vol = g_hartree%pw_grid%vol
ALLOCATE (cv(SIZE(M, 1)))
ALLOCATE (uv(SIZE(M, 1)))
cv = 1.0_dp/Vol
uv(:) = MATMUL(M, charges)
sfac = -1.0_dp/Vol
fac = DOT_PRODUCT(cv, MATMUL(AmI, cv))
fac2 = DOT_PRODUCT(cv, MATMUL(AmI, uv))
cv(:) = uv - cv*fac2/fac
cv(:) = MATMUL(AmI, cv)
IF (g_hartree%pw_grid%have_g0) g_hartree%cc(1) = g_hartree%cc(1) + sfac*fac2/fac
DO ig = g_hartree%pw_grid%first_gne0, g_hartree%pw_grid%ngpts_cut_local
g2 = g_hartree%pw_grid%gsq(ig)
w = 4.0_dp*pi*(g2 - gcut2)**2.0_dp/(g2*gcut2)
IF (g2 > gcut2) EXIT
gvec = g_hartree%pw_grid%g(:, ig)
g_corr = 0.0_dp
idim = 0
DO iparticle = 1, SIZE(particle_set)
DO igauss = 1, SIZE(radii)
idim = idim + 1
rc = radii(igauss)
rc2 = rc*rc
rvec = particle_set(iparticle)%r
arg = DOT_PRODUCT(gvec, rvec)
phase = CMPLX(COS(arg), -SIN(arg), KIND=dp)
gfunc = EXP(-g2*rc2/4.0_dp)
g_corr = g_corr + gfunc*cv(idim)*phase
END DO
END DO
g_corr = g_corr*w
g_hartree%cc(ig) = g_hartree%cc(ig) + sfac*g_corr/Vol
END DO
CALL timestop(handle)
END SUBROUTINE modify_hartree_pot
! **************************************************************************************************
!> \brief To Debug the derivative of the B vector for the solution of the
!> linear system
!> \param dbv ...
!> \param particle_set ...
!> \param radii ...
!> \param rho_tot_g ...
!> \param gcut ...
!> \param iparticle ...
!> \param Vol ...
!> \param qs_env ...
!> \par History
!> 08.2005 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE debug_der_b_vector(dbv, particle_set, radii, &
rho_tot_g, gcut, iparticle, Vol, qs_env)
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: dbv
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
REAL(KIND=dp), DIMENSION(:), POINTER :: radii
TYPE(pw_type), POINTER :: rho_tot_g
REAL(KIND=dp), INTENT(IN) :: gcut
INTEGER, INTENT(in) :: iparticle
REAL(KIND=dp), INTENT(IN) :: Vol
TYPE(qs_environment_type), POINTER :: qs_env
CHARACTER(len=*), PARAMETER :: routineN = 'debug_der_b_vector'
INTEGER :: handle, i, kk, ndim
REAL(KIND=dp) :: dx, rvec(3), v0
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: bv1, bv2, ddbv
TYPE(cp_ddapc_type), POINTER :: cp_ddapc_env
NULLIFY (cp_ddapc_env)
CALL timeset(routineN, handle)
dx = 0.01_dp
ndim = SIZE(particle_set)*SIZE(radii)
ALLOCATE (bv1(ndim))
ALLOCATE (bv2(ndim))
ALLOCATE (ddbv(ndim))
rvec = particle_set(iparticle)%r
cp_ddapc_env => qs_env%cp_ddapc_env
DO i = 1, 3
bv1(:) = 0.0_dp
bv2(:) = 0.0_dp
particle_set(iparticle)%r(i) = rvec(i) + dx
CALL build_b_vector(bv1, cp_ddapc_env%gfunc, cp_ddapc_env%w, &
particle_set, radii, rho_tot_g, gcut); bv1(:) = bv1(:)/Vol
CALL mp_sum(bv1, rho_tot_g%pw_grid%para%group)
particle_set(iparticle)%r(i) = rvec(i) - dx
CALL build_b_vector(bv2, cp_ddapc_env%gfunc, cp_ddapc_env%w, &
particle_set, radii, rho_tot_g, gcut); bv2(:) = bv2(:)/Vol
CALL mp_sum(bv2, rho_tot_g%pw_grid%para%group)
ddbv(:) = (bv1(:) - bv2(:))/(2.0_dp*dx)
DO kk = 1, SIZE(ddbv)
IF (ddbv(kk) .GT. 1.0E-8_dp) THEN
v0 = ABS(dbv(kk, i) - ddbv(kk))/ddbv(kk)*100.0_dp
WRITE (*, *) "Error % on B ::", v0
IF (v0 .GT. 0.1_dp) THEN
WRITE (*, '(A,2I5,2F15.9)') "ERROR IN DERIVATIVE OF B VECTOR, IPARTICLE, ICOORD:", iparticle, i, &
dbv(kk, i), ddbv(kk)
CPABORT("")
END IF
END IF
END DO
particle_set(iparticle)%r = rvec
END DO
DEALLOCATE (bv1)
DEALLOCATE (bv2)
DEALLOCATE (ddbv)
CALL timestop(handle)
END SUBROUTINE debug_der_b_vector
! **************************************************************************************************
!> \brief To Debug the derivative of the A matrix for the solution of the
!> linear system
!> \param dAm ...
!> \param particle_set ...
!> \param radii ...
!> \param rho_tot_g ...
!> \param gcut ...
!> \param iparticle ...
!> \param Vol ...
!> \param qs_env ...
!> \par History
!> 08.2005 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE debug_der_A_matrix(dAm, particle_set, radii, &
rho_tot_g, gcut, iparticle, Vol, qs_env)
REAL(KIND=dp), DIMENSION(:, :, :), INTENT(IN) :: dAm
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
REAL(KIND=dp), DIMENSION(:), POINTER :: radii
TYPE(pw_type), POINTER :: rho_tot_g
REAL(KIND=dp), INTENT(IN) :: gcut
INTEGER, INTENT(in) :: iparticle
REAL(KIND=dp), INTENT(IN) :: Vol
TYPE(qs_environment_type), POINTER :: qs_env
CHARACTER(len=*), PARAMETER :: routineN = 'debug_der_A_matrix'
INTEGER :: handle, i, kk, ll, ndim
REAL(KIND=dp) :: dx, rvec(3), v0
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: Am1, Am2, ddAm, g_dot_rvec_cos, &
g_dot_rvec_sin
TYPE(cp_ddapc_type), POINTER :: cp_ddapc_env
!NB new temporaries sin(g.r) and cos(g.r), as used in get_ddapc, to speed up build_der_A_matrix()
NULLIFY (cp_ddapc_env)
CALL timeset(routineN, handle)
dx = 0.01_dp
ndim = SIZE(particle_set)*SIZE(radii)
ALLOCATE (Am1(ndim, ndim))
ALLOCATE (Am2(ndim, ndim))
ALLOCATE (ddAm(ndim, ndim))
rvec = particle_set(iparticle)%r
cp_ddapc_env => qs_env%cp_ddapc_env
CALL prep_g_dot_rvec_sin_cos(rho_tot_g, particle_set, gcut, g_dot_rvec_sin, g_dot_rvec_cos)
DO i = 1, 3
Am1 = 0.0_dp
Am2 = 0.0_dp
particle_set(iparticle)%r(i) = rvec(i) + dx
CALL build_A_matrix(Am1, cp_ddapc_env%gfunc, cp_ddapc_env%w, &
particle_set, radii, rho_tot_g, gcut, g_dot_rvec_sin, g_dot_rvec_cos)
Am1(:, :) = Am1(:, :)/(Vol*Vol)
CALL mp_sum(Am1, rho_tot_g%pw_grid%para%group)
particle_set(iparticle)%r(i) = rvec(i) - dx
CALL build_A_matrix(Am2, cp_ddapc_env%gfunc, cp_ddapc_env%w, &
particle_set, radii, rho_tot_g, gcut, g_dot_rvec_sin, g_dot_rvec_cos)
Am2(:, :) = Am2(:, :)/(Vol*Vol)
CALL mp_sum(Am2, rho_tot_g%pw_grid%para%group)
ddAm(:, :) = (Am1 - Am2)/(2.0_dp*dx)
DO kk = 1, SIZE(ddAm, 1)
DO ll = 1, SIZE(ddAm, 2)
IF (ddAm(kk, ll) .GT. 1.0E-8_dp) THEN
v0 = ABS(dAm(kk, ll, i) - ddAm(kk, ll))/ddAm(kk, ll)*100.0_dp
WRITE (*, *) "Error % on A ::", v0, Am1(kk, ll), Am2(kk, ll), iparticle, i, kk, ll
IF (v0 .GT. 0.1_dp) THEN
WRITE (*, '(A,4I5,2F15.9)') "ERROR IN DERIVATIVE OF A MATRIX, IPARTICLE, ICOORD:", iparticle, i, kk, ll, &
dAm(kk, ll, i), ddAm(kk, ll)
CPABORT("")
END IF
END IF
END DO
END DO
particle_set(iparticle)%r = rvec
END DO
CALL cleanup_g_dot_rvec_sin_cos(g_dot_rvec_sin, g_dot_rvec_cos)
DEALLOCATE (Am1)
DEALLOCATE (Am2)
DEALLOCATE (ddAm)
CALL timestop(handle)
END SUBROUTINE debug_der_A_matrix
! **************************************************************************************************
!> \brief To Debug the fitted charges
!> \param dqv ...
!> \param qs_env ...
!> \param density_fit_section ...
!> \param particle_set ...
!> \param radii ...
!> \param rho_tot_g ...
!> \param type_of_density ...
!> \par History
!> 08.2005 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE debug_charge(dqv, qs_env, density_fit_section, &
particle_set, radii, rho_tot_g, type_of_density)
REAL(KIND=dp), DIMENSION(:, :, :), INTENT(IN) :: dqv
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(section_vals_type), POINTER :: density_fit_section
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
REAL(KIND=dp), DIMENSION(:), POINTER :: radii
TYPE(pw_type), POINTER :: rho_tot_g
CHARACTER(LEN=*) :: type_of_density
CHARACTER(len=*), PARAMETER :: routineN = 'debug_charge'
INTEGER :: handle, i, iparticle, kk, ndim
REAL(KIND=dp) :: dx, rvec(3)
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: ddqv
REAL(KIND=dp), DIMENSION(:), POINTER :: qtot1, qtot2
CALL timeset(routineN, handle)
WRITE (*, *) "DEBUG_CHARGE_ROUTINE"
ndim = SIZE(particle_set)*SIZE(radii)
NULLIFY (qtot1, qtot2)
ALLOCATE (qtot1(ndim))
ALLOCATE (qtot2(ndim))
ALLOCATE (ddqv(ndim))
!
dx = 0.001_dp
DO iparticle = 1, SIZE(particle_set)
rvec = particle_set(iparticle)%r
DO i = 1, 3
particle_set(iparticle)%r(i) = rvec(i) + dx
CALL get_ddapc(qs_env, .FALSE., density_fit_section, qout1=qtot1, &
ext_rho_tot_g=rho_tot_g, Itype_of_density=type_of_density)
particle_set(iparticle)%r(i) = rvec(i) - dx
CALL get_ddapc(qs_env, .FALSE., density_fit_section, qout1=qtot2, &
ext_rho_tot_g=rho_tot_g, Itype_of_density=type_of_density)
ddqv(:) = (qtot1 - qtot2)/(2.0_dp*dx)
DO kk = 1, SIZE(qtot1) - 1, SIZE(radii)
IF (ANY(ddqv(kk:kk + 2) .GT. 1.0E-8_dp)) THEN
WRITE (*, '(A,2F12.6,F12.2)') "Error :", SUM(dqv(kk:kk + 2, iparticle, i)), SUM(ddqv(kk:kk + 2)), &
ABS((SUM(ddqv(kk:kk + 2)) - SUM(dqv(kk:kk + 2, iparticle, i)))/SUM(ddqv(kk:kk + 2))*100.0_dp)
END IF
END DO
particle_set(iparticle)%r = rvec
END DO
END DO
!
DEALLOCATE (qtot1)
DEALLOCATE (qtot2)
DEALLOCATE (ddqv)
CALL timestop(handle)
END SUBROUTINE debug_charge
END MODULE cp_ddapc_util