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semi_empirical_integrals.F
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semi_empirical_integrals.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 Set of wrappers for semi-empirical analytical/numerical Integrals
!> routines
!> \author Teodoro Laino [tlaino] - University of Zurich
!> \date 04.2008
!> \par History
!> 05.2008 Teodoro Laino [tlaino] - University of Zurich - In core integrals
! **************************************************************************************************
MODULE semi_empirical_integrals
USE hfx_compression_methods, ONLY: hfx_add_mult_cache_elements,&
hfx_get_mult_cache_elements
USE input_constants, ONLY: do_se_IS_slater
USE kinds, ONLY: dp,&
int_8
USE memory_utilities, ONLY: reallocate
USE semi_empirical_int_ana, ONLY: corecore_ana,&
corecore_el_ana,&
rotint_ana,&
rotnuc_ana
USE semi_empirical_int_gks, ONLY: corecore_gks,&
drotint_gks,&
drotnuc_gks,&
rotint_gks,&
rotnuc_gks
USE semi_empirical_int_num, ONLY: corecore_el_num,&
corecore_num,&
dcorecore_el_num,&
dcorecore_num,&
drotint_num,&
drotnuc_num,&
rotint_num,&
rotnuc_num
USE semi_empirical_store_int_types, ONLY: semi_empirical_si_type
USE semi_empirical_types, ONLY: se_int_control_type,&
se_taper_type,&
semi_empirical_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'semi_empirical_integrals'
PUBLIC :: rotint, rotnuc, corecore, corecore_el, drotint, drotnuc, dcorecore, &
dcorecore_el
CONTAINS
! **************************************************************************************************
!> \brief wrapper for numerical/analytical 2 center 2 electrons integrals
!> routines with possibility of incore storage/compression
!> \param sepi ...
!> \param sepj ...
!> \param rij ...
!> \param w ...
!> \param anag ...
!> \param se_int_control ...
!> \param se_taper ...
!> \param store_int_env ...
!> \date 05.2008
!> \author Teodoro Laino [tlaino] - University of Zurich
! **************************************************************************************************
SUBROUTINE rotint(sepi, sepj, rij, w, anag, se_int_control, se_taper, store_int_env)
TYPE(semi_empirical_type), POINTER :: sepi, sepj
REAL(dp), DIMENSION(3), INTENT(IN) :: rij
REAL(dp), DIMENSION(2025), INTENT(OUT) :: w
LOGICAL :: anag
TYPE(se_int_control_type), INTENT(IN) :: se_int_control
TYPE(se_taper_type), POINTER :: se_taper
TYPE(semi_empirical_si_type), POINTER :: store_int_env
INTEGER :: buffer_left, buffer_size, buffer_start, &
cache_size, memory_usage, nbits, &
new_size, nints
INTEGER(KIND=int_8) :: mem_compression_counter
LOGICAL :: buffer_overflow
REAL(KIND=dp) :: eps_storage
w(:) = 0.0_dp
IF (.NOT. store_int_env%memory_parameter%do_all_on_the_fly) THEN
nints = (sepi%natorb*(sepi%natorb + 1)/2)*(sepj%natorb*(sepj%natorb + 1)/2)
cache_size = store_int_env%memory_parameter%cache_size
eps_storage = store_int_env%memory_parameter%eps_storage_scaling
IF (store_int_env%filling_containers) THEN
mem_compression_counter = store_int_env%memory_parameter%actual_memory_usage*cache_size
IF (mem_compression_counter > store_int_env%memory_parameter%max_compression_counter) THEN
buffer_overflow = .TRUE.
store_int_env%memory_parameter%ram_counter = store_int_env%nbuffer
ELSE
store_int_env%nbuffer = store_int_env%nbuffer + 1
buffer_overflow = .FALSE.
END IF
! Compute Integrals
IF (se_int_control%integral_screening == do_se_IS_slater) THEN
CALL rotint_gks(sepi, sepj, rij, w, se_int_control=se_int_control)
ELSE
IF (anag) THEN
CALL rotint_ana(sepi, sepj, rij, w, se_int_control=se_int_control, se_taper=se_taper)
ELSE
CALL rotint_num(sepi, sepj, rij, w, se_int_control=se_int_control, se_taper=se_taper)
END IF
END IF
! Store integrals if we did not go overflow
IF (.NOT. buffer_overflow) THEN
IF (store_int_env%compress) THEN
! Store integrals in the containers
IF (store_int_env%nbuffer > SIZE(store_int_env%max_val_buffer)) THEN
new_size = store_int_env%nbuffer + 1000
CALL reallocate(store_int_env%max_val_buffer, 1, new_size)
END IF
store_int_env%max_val_buffer(store_int_env%nbuffer) = MAXVAL(ABS(w(1:nints)))
nbits = EXPONENT(store_int_env%max_val_buffer(store_int_env%nbuffer)/eps_storage) + 1
buffer_left = nints
buffer_start = 1
DO WHILE (buffer_left > 0)
buffer_size = MIN(buffer_left, cache_size)
CALL hfx_add_mult_cache_elements(w(buffer_start:), &
buffer_size, nbits, &
store_int_env%integral_caches(nbits), &
store_int_env%integral_containers(nbits), &
eps_storage, 1.0_dp, &
store_int_env%memory_parameter%actual_memory_usage, &
.FALSE.)
buffer_left = buffer_left - buffer_size
buffer_start = buffer_start + buffer_size
END DO
ELSE
! Skip compression
memory_usage = store_int_env%memory_parameter%actual_memory_usage
CPASSERT((nints/1.2_dp) <= HUGE(0) - memory_usage)
IF (memory_usage + nints > SIZE(store_int_env%uncompressed_container)) THEN
new_size = INT((memory_usage + nints)*1.2_dp)
CALL reallocate(store_int_env%uncompressed_container, 1, new_size)
END IF
store_int_env%uncompressed_container(memory_usage:memory_usage + nints - 1) = w(1:nints)
store_int_env%memory_parameter%actual_memory_usage = memory_usage + nints
END IF
END IF
ELSE
! Get integrals from the containers
IF (store_int_env%memory_parameter%ram_counter == store_int_env%nbuffer) THEN
buffer_overflow = .TRUE.
ELSE
store_int_env%nbuffer = store_int_env%nbuffer + 1
buffer_overflow = .FALSE.
END IF
! Get integrals from cache unless we overflowed
IF (.NOT. buffer_overflow) THEN
IF (store_int_env%compress) THEN
! Get Integrals from containers
nbits = EXPONENT(store_int_env%max_val_buffer(store_int_env%nbuffer)/eps_storage) + 1
buffer_left = nints
buffer_start = 1
DO WHILE (buffer_left > 0)
buffer_size = MIN(buffer_left, cache_size)
CALL hfx_get_mult_cache_elements(w(buffer_start:), &
buffer_size, nbits, &
store_int_env%integral_caches(nbits), &
store_int_env%integral_containers(nbits), &
eps_storage, 1.0_dp, &
store_int_env%memory_parameter%actual_memory_usage, &
.FALSE.)
buffer_left = buffer_left - buffer_size
buffer_start = buffer_start + buffer_size
END DO
ELSE
! Skip compression
memory_usage = store_int_env%memory_parameter%actual_memory_usage
w(1:nints) = store_int_env%uncompressed_container(memory_usage:memory_usage + nints - 1)
store_int_env%memory_parameter%actual_memory_usage = memory_usage + nints
END IF
ELSE
IF (se_int_control%integral_screening == do_se_IS_slater) THEN
CALL rotint_gks(sepi, sepj, rij, w, se_int_control=se_int_control)
ELSE
IF (anag) THEN
CALL rotint_ana(sepi, sepj, rij, w, se_int_control=se_int_control, se_taper=se_taper)
ELSE
CALL rotint_num(sepi, sepj, rij, w, se_int_control=se_int_control, se_taper=se_taper)
END IF
END IF
END IF
END IF
ELSE
IF (se_int_control%integral_screening == do_se_IS_slater) THEN
CALL rotint_gks(sepi, sepj, rij, w, se_int_control=se_int_control)
ELSE
IF (anag) THEN
CALL rotint_ana(sepi, sepj, rij, w, se_int_control=se_int_control, se_taper=se_taper)
ELSE
CALL rotint_num(sepi, sepj, rij, w, se_int_control=se_int_control, se_taper=se_taper)
END IF
END IF
END IF
END SUBROUTINE rotint
! **************************************************************************************************
!> \brief wrapper for numerical/analytical 1 center 1 electron integrals
!> \param sepi ...
!> \param sepj ...
!> \param rij ...
!> \param e1b ...
!> \param e2a ...
!> \param itype ...
!> \param anag ...
!> \param se_int_control ...
!> \param se_taper ...
!> \param store_int_env ...
!> \date 05.2008
!> \author Teodoro Laino [tlaino] - University of Zurich
! **************************************************************************************************
SUBROUTINE rotnuc(sepi, sepj, rij, e1b, e2a, itype, anag, se_int_control, se_taper, store_int_env)
TYPE(semi_empirical_type), POINTER :: sepi, sepj
REAL(dp), DIMENSION(3), INTENT(IN) :: rij
REAL(dp), DIMENSION(45), INTENT(OUT), OPTIONAL :: e1b, e2a
INTEGER, INTENT(IN) :: itype
LOGICAL, INTENT(IN) :: anag
TYPE(se_int_control_type), INTENT(IN) :: se_int_control
TYPE(se_taper_type), POINTER :: se_taper
TYPE(semi_empirical_si_type), OPTIONAL, POINTER :: store_int_env
INTEGER :: buffer_left, buffer_size, buffer_start, &
cache_size, memory_usage, nbits, &
new_size, nints, nints_1, nints_2
INTEGER(KIND=int_8) :: mem_compression_counter
LOGICAL :: buffer_overflow, do_all_on_the_fly
REAL(KIND=dp) :: eps_storage, w(90)
do_all_on_the_fly = .TRUE.
IF (PRESENT(e1b)) e1b(:) = 0.0_dp
IF (PRESENT(e2a)) e2a(:) = 0.0_dp
IF (PRESENT(store_int_env)) do_all_on_the_fly = store_int_env%memory_parameter%do_all_on_the_fly
IF (.NOT. do_all_on_the_fly) THEN
nints_1 = 0
nints_2 = 0
IF (PRESENT(e1b)) nints_1 = (sepi%natorb*(sepi%natorb + 1)/2)
IF (PRESENT(e2a)) nints_2 = (sepj%natorb*(sepj%natorb + 1)/2)
nints = nints_1 + nints_2
! This is the upper limit for an spd basis set
CPASSERT(nints <= 90)
cache_size = store_int_env%memory_parameter%cache_size
eps_storage = store_int_env%memory_parameter%eps_storage_scaling
IF (store_int_env%filling_containers) THEN
mem_compression_counter = store_int_env%memory_parameter%actual_memory_usage*cache_size
IF (mem_compression_counter > store_int_env%memory_parameter%max_compression_counter) THEN
buffer_overflow = .TRUE.
store_int_env%memory_parameter%ram_counter = store_int_env%nbuffer
ELSE
store_int_env%nbuffer = store_int_env%nbuffer + 1
buffer_overflow = .FALSE.
END IF
! Compute Integrals
IF (se_int_control%integral_screening == do_se_IS_slater) THEN
CALL rotnuc_gks(sepi, sepj, rij, e1b=e1b, e2a=e2a, &
se_int_control=se_int_control)
ELSE
IF (anag) THEN
CALL rotnuc_ana(sepi, sepj, rij, e1b=e1b, e2a=e2a, itype=itype, &
se_int_control=se_int_control, se_taper=se_taper)
ELSE
CALL rotnuc_num(sepi, sepj, rij, e1b=e1b, e2a=e2a, itype=itype, &
se_int_control=se_int_control, se_taper=se_taper)
END IF
END IF
! Store integrals if we did not go overflow
IF (.NOT. buffer_overflow) THEN
IF (PRESENT(e1b)) w(1:nints_1) = e1b(1:nints_1)
IF (PRESENT(e2a)) w(nints_1 + 1:nints) = e2a(1:nints_2)
IF (store_int_env%compress) THEN
! Store integrals in the containers
IF (store_int_env%nbuffer > SIZE(store_int_env%max_val_buffer)) THEN
new_size = store_int_env%nbuffer + 1000
CALL reallocate(store_int_env%max_val_buffer, 1, new_size)
END IF
store_int_env%max_val_buffer(store_int_env%nbuffer) = MAXVAL(ABS(w(1:nints)))
nbits = EXPONENT(store_int_env%max_val_buffer(store_int_env%nbuffer)/eps_storage) + 1
buffer_left = nints
buffer_start = 1
DO WHILE (buffer_left > 0)
buffer_size = MIN(buffer_left, cache_size)
CALL hfx_add_mult_cache_elements(w(buffer_start:), &
buffer_size, nbits, &
store_int_env%integral_caches(nbits), &
store_int_env%integral_containers(nbits), &
eps_storage, 1.0_dp, &
store_int_env%memory_parameter%actual_memory_usage, &
.FALSE.)
buffer_left = buffer_left - buffer_size
buffer_start = buffer_start + buffer_size
END DO
ELSE
! Skip compression
memory_usage = store_int_env%memory_parameter%actual_memory_usage
CPASSERT((nints/1.2_dp) <= HUGE(0) - memory_usage)
IF (memory_usage + nints > SIZE(store_int_env%uncompressed_container)) THEN
new_size = INT((memory_usage + nints)*1.2_dp)
CALL reallocate(store_int_env%uncompressed_container, 1, new_size)
END IF
store_int_env%uncompressed_container(memory_usage:memory_usage + nints - 1) = w(1:nints)
store_int_env%memory_parameter%actual_memory_usage = memory_usage + nints
END IF
END IF
ELSE
! Get integrals from the containers
IF (store_int_env%memory_parameter%ram_counter == store_int_env%nbuffer) THEN
buffer_overflow = .TRUE.
ELSE
store_int_env%nbuffer = store_int_env%nbuffer + 1
buffer_overflow = .FALSE.
END IF
! Get integrals from cache unless we overflowed
IF (.NOT. buffer_overflow) THEN
IF (store_int_env%compress) THEN
! Get Integrals from containers
nbits = EXPONENT(store_int_env%max_val_buffer(store_int_env%nbuffer)/eps_storage) + 1
buffer_left = nints
buffer_start = 1
DO WHILE (buffer_left > 0)
buffer_size = MIN(buffer_left, cache_size)
CALL hfx_get_mult_cache_elements(w(buffer_start:), &
buffer_size, nbits, &
store_int_env%integral_caches(nbits), &
store_int_env%integral_containers(nbits), &
eps_storage, 1.0_dp, &
store_int_env%memory_parameter%actual_memory_usage, &
.FALSE.)
buffer_left = buffer_left - buffer_size
buffer_start = buffer_start + buffer_size
END DO
ELSE
! Skip compression
memory_usage = store_int_env%memory_parameter%actual_memory_usage
w(1:nints) = store_int_env%uncompressed_container(memory_usage:memory_usage + nints - 1)
store_int_env%memory_parameter%actual_memory_usage = memory_usage + nints
END IF
IF (PRESENT(e1b)) e1b(1:nints_1) = w(1:nints_1)
IF (PRESENT(e2a)) e2a(1:nints_2) = w(nints_1 + 1:nints)
ELSE
IF (se_int_control%integral_screening == do_se_IS_slater) THEN
CALL rotnuc_gks(sepi, sepj, rij, e1b=e1b, e2a=e2a, &
se_int_control=se_int_control)
ELSE
IF (anag) THEN
CALL rotnuc_ana(sepi, sepj, rij, e1b=e1b, e2a=e2a, itype=itype, &
se_int_control=se_int_control, se_taper=se_taper)
ELSE
CALL rotnuc_num(sepi, sepj, rij, e1b=e1b, e2a=e2a, itype=itype, &
se_int_control=se_int_control, se_taper=se_taper)
END IF
END IF
END IF
END IF
ELSE
IF (se_int_control%integral_screening == do_se_IS_slater) THEN
CALL rotnuc_gks(sepi, sepj, rij, e1b=e1b, e2a=e2a, &
se_int_control=se_int_control)
ELSE
IF (anag) THEN
CALL rotnuc_ana(sepi, sepj, rij, e1b=e1b, e2a=e2a, itype=itype, &
se_int_control=se_int_control, se_taper=se_taper)
ELSE
CALL rotnuc_num(sepi, sepj, rij, e1b=e1b, e2a=e2a, itype=itype, &
se_int_control=se_int_control, se_taper=se_taper)
END IF
END IF
END IF
END SUBROUTINE rotnuc
! **************************************************************************************************
!> \brief wrapper for numerical/analytical routines
!> core-core integrals, since are evaluated only once do not need to be
!> stored.
!>
!> \param sepi ...
!> \param sepj ...
!> \param rij ...
!> \param enuc ...
!> \param itype ...
!> \param anag ...
!> \param se_int_control ...
!> \param se_taper ...
!> \date 04.2008
!> \author Teodoro Laino [tlaino] - University of Zurich
! **************************************************************************************************
SUBROUTINE corecore(sepi, sepj, rij, enuc, itype, anag, se_int_control, se_taper)
TYPE(semi_empirical_type), POINTER :: sepi, sepj
REAL(dp), DIMENSION(3), INTENT(IN) :: rij
REAL(dp), INTENT(OUT) :: enuc
INTEGER, INTENT(IN) :: itype
LOGICAL, INTENT(IN) :: anag
TYPE(se_int_control_type), INTENT(IN) :: se_int_control
TYPE(se_taper_type), POINTER :: se_taper
enuc = 0.0_dp
IF (se_int_control%integral_screening == do_se_IS_slater) THEN
CALL corecore_gks(sepi, sepj, rij, enuc=enuc, se_int_control=se_int_control)
ELSE
IF (anag) THEN
CALL corecore_ana(sepi, sepj, rij, enuc=enuc, itype=itype, se_int_control=se_int_control, &
se_taper=se_taper)
ELSE
CALL corecore_num(sepi, sepj, rij, enuc=enuc, itype=itype, se_int_control=se_int_control, &
se_taper=se_taper)
END IF
END IF
END SUBROUTINE corecore
! **************************************************************************************************
!> \brief wrapper for numerical/analytical routines
!> core-core electrostatic (only) integrals
!>
!> \param sepi ...
!> \param sepj ...
!> \param rij ...
!> \param enuc ...
!> \param itype ...
!> \param anag ...
!> \param se_int_control ...
!> \param se_taper ...
!> \date 05.2009
!> \author Teodoro Laino [tlaino] - University of Zurich
! **************************************************************************************************
SUBROUTINE corecore_el(sepi, sepj, rij, enuc, itype, anag, se_int_control, se_taper)
TYPE(semi_empirical_type), POINTER :: sepi, sepj
REAL(dp), DIMENSION(3), INTENT(IN) :: rij
REAL(dp), INTENT(OUT) :: enuc
INTEGER, INTENT(IN) :: itype
LOGICAL, INTENT(IN) :: anag
TYPE(se_int_control_type), INTENT(IN) :: se_int_control
TYPE(se_taper_type), POINTER :: se_taper
enuc = 0.0_dp
IF (anag) THEN
CALL corecore_el_ana(sepi, sepj, rij, enuc=enuc, itype=itype, se_int_control=se_int_control, &
se_taper=se_taper)
ELSE
CALL corecore_el_num(sepi, sepj, rij, enuc=enuc, itype=itype, se_int_control=se_int_control, &
se_taper=se_taper)
END IF
END SUBROUTINE corecore_el
! **************************************************************************************************
!> \brief wrapper for numerical/analytical routines
!> \param sepi ...
!> \param sepj ...
!> \param rij ...
!> \param dw ...
!> \param delta ...
!> \param anag ...
!> \param se_int_control ...
!> \param se_taper ...
!> \date 04.2008
!> \author Teodoro Laino [tlaino] - University of Zurich
! **************************************************************************************************
SUBROUTINE drotint(sepi, sepj, rij, dw, delta, anag, se_int_control, se_taper)
TYPE(semi_empirical_type), POINTER :: sepi, sepj
REAL(dp), DIMENSION(3), INTENT(IN) :: rij
REAL(dp), DIMENSION(3, 2025), INTENT(OUT) :: dw
REAL(dp), INTENT(IN) :: delta
LOGICAL, INTENT(IN) :: anag
TYPE(se_int_control_type), INTENT(IN) :: se_int_control
TYPE(se_taper_type), POINTER :: se_taper
dw(:, :) = 0.0_dp
IF (se_int_control%integral_screening == do_se_IS_slater) THEN
CALL drotint_gks(sepi, sepj, rij, dw=dw, se_int_control=se_int_control)
ELSE
IF (anag) THEN
CALL rotint_ana(sepi, sepj, rij, dw=dw, se_int_control=se_int_control, se_taper=se_taper)
ELSE
CALL drotint_num(sepi, sepj, rij, dw, delta, se_int_control=se_int_control, se_taper=se_taper)
END IF
END IF
END SUBROUTINE drotint
! **************************************************************************************************
!> \brief wrapper for numerical/analytical routines
!> \param sepi ...
!> \param sepj ...
!> \param rij ...
!> \param de1b ...
!> \param de2a ...
!> \param itype ...
!> \param delta ...
!> \param anag ...
!> \param se_int_control ...
!> \param se_taper ...
!> \date 04.2008
!> \author Teodoro Laino [tlaino] - University of Zurich
! **************************************************************************************************
SUBROUTINE drotnuc(sepi, sepj, rij, de1b, de2a, itype, delta, anag, se_int_control, se_taper)
TYPE(semi_empirical_type), POINTER :: sepi, sepj
REAL(dp), DIMENSION(3), INTENT(IN) :: rij
REAL(dp), DIMENSION(3, 45), INTENT(OUT), OPTIONAL :: de1b, de2a
INTEGER, INTENT(IN) :: itype
REAL(dp), INTENT(IN) :: delta
LOGICAL, INTENT(IN) :: anag
TYPE(se_int_control_type), INTENT(IN) :: se_int_control
TYPE(se_taper_type), POINTER :: se_taper
IF (PRESENT(de1b)) de1b(:, :) = 0.0_dp
IF (PRESENT(de2a)) de2a(:, :) = 0.0_dp
IF (se_int_control%integral_screening == do_se_IS_slater) THEN
CALL drotnuc_gks(sepi, sepj, rij, de1b=de1b, de2a=de2a, &
se_int_control=se_int_control)
ELSE
IF (anag) THEN
CALL rotnuc_ana(sepi, sepj, rij, de1b=de1b, de2a=de2a, itype=itype, &
se_int_control=se_int_control, se_taper=se_taper)
ELSE
CALL drotnuc_num(sepi, sepj, rij, de1b=de1b, de2a=de2a, itype=itype, &
delta=delta, se_int_control=se_int_control, se_taper=se_taper)
END IF
END IF
END SUBROUTINE drotnuc
! **************************************************************************************************
!> \brief wrapper for numerical/analytical routines
!> \param sepi ...
!> \param sepj ...
!> \param rij ...
!> \param denuc ...
!> \param itype ...
!> \param delta ...
!> \param anag ...
!> \param se_int_control ...
!> \param se_taper ...
!> \date 04.2008
!> \author Teodoro Laino [tlaino] - University of Zurich
! **************************************************************************************************
SUBROUTINE dcorecore(sepi, sepj, rij, denuc, itype, delta, anag, se_int_control, se_taper)
TYPE(semi_empirical_type), POINTER :: sepi, sepj
REAL(dp), DIMENSION(3), INTENT(IN) :: rij
REAL(dp), DIMENSION(3), INTENT(OUT) :: denuc
INTEGER, INTENT(IN) :: itype
REAL(dp), INTENT(IN) :: delta
LOGICAL, INTENT(IN) :: anag
TYPE(se_int_control_type), INTENT(IN) :: se_int_control
TYPE(se_taper_type), POINTER :: se_taper
denuc = 0.0_dp
IF (se_int_control%integral_screening == do_se_IS_slater) THEN
CALL corecore_gks(sepi, sepj, rij, denuc=denuc, se_int_control=se_int_control)
ELSE
IF (anag) THEN
CALL corecore_ana(sepi, sepj, rij, denuc=denuc, itype=itype, se_int_control=se_int_control, &
se_taper=se_taper)
ELSE
CALL dcorecore_num(sepi, sepj, rij, denuc=denuc, delta=delta, itype=itype, &
se_int_control=se_int_control, se_taper=se_taper)
END IF
END IF
END SUBROUTINE dcorecore
! **************************************************************************************************
!> \brief wrapper for numerical/analytical routines
!> core-core electrostatic (only) integrals derivatives
!>
!> \param sepi ...
!> \param sepj ...
!> \param rij ...
!> \param denuc ...
!> \param itype ...
!> \param delta ...
!> \param anag ...
!> \param se_int_control ...
!> \param se_taper ...
!> \date 05.2009
!> \author Teodoro Laino [tlaino] - University of Zurich
! **************************************************************************************************
SUBROUTINE dcorecore_el(sepi, sepj, rij, denuc, itype, delta, anag, se_int_control, se_taper)
TYPE(semi_empirical_type), POINTER :: sepi, sepj
REAL(dp), DIMENSION(3), INTENT(IN) :: rij
REAL(dp), DIMENSION(3), INTENT(OUT) :: denuc
INTEGER, INTENT(IN) :: itype
REAL(dp), INTENT(IN) :: delta
LOGICAL, INTENT(IN) :: anag
TYPE(se_int_control_type), INTENT(IN) :: se_int_control
TYPE(se_taper_type), POINTER :: se_taper
denuc = 0.0_dp
IF (anag) THEN
CALL corecore_el_ana(sepi, sepj, rij, denuc=denuc, itype=itype, se_int_control=se_int_control, &
se_taper=se_taper)
ELSE
CALL dcorecore_el_num(sepi, sepj, rij, denuc=denuc, delta=delta, itype=itype, &
se_int_control=se_int_control, se_taper=se_taper)
END IF
END SUBROUTINE dcorecore_el
END MODULE semi_empirical_integrals