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qs_rho_types.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2023 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief superstucture that hold various representations of the density and
!> keeps track of which ones are valid
!> \par History
!> 08.2002 created [fawzi]
!> 08.2014 kpoints [JGH]
!> 11.2014 make qs_rho_type PRIVATE [Ole Schuett]
!> 11.2014 unified k-point and gamma-point code [Ole Schuett]
!> \author Fawzi Mohamed
! **************************************************************************************************
MODULE qs_rho_types
USE dbcsr_api, ONLY: dbcsr_p_type
USE kinds, ONLY: dp
USE kpoint_transitional, ONLY: get_1d_pointer,&
get_2d_pointer,&
kpoint_transitional_release,&
kpoint_transitional_type,&
set_1d_pointer,&
set_2d_pointer
USE pw_pool_types, ONLY: pw_pool_give_back_pw,&
pw_pool_type
USE pw_types, ONLY: pw_release,&
pw_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_rho_types'
PUBLIC :: qs_rho_p_type, qs_rho_type
PUBLIC :: qs_rho_release, qs_rho_clear_pwpool, &
qs_rho_get, qs_rho_set, qs_rho_clear, qs_rho_create, qs_rho_unset_rho_ao
! **************************************************************************************************
!> \brief keeps the density in various representations, keeping track of
!> which ones are valid.
!> \param most attributes are array with either lda or lsd_alpha,lsd_beta.
!> \param rho_ao the filtered rho in the localized atom basis (to have rho(r)
!> the filtered matrix is enough, but rho(r,r') is lost).
!> \param rho_ao_kp the filtered rho in the localized atom basis (to have rho(r)
!> the filtered matrix is enough, but rho(r,r') is lost).
!> for kpoints, in real space index form
!> \param rho_r grids with rho in the real space
!> \param tau_r grids with the kinetic energy density in real space
!> \param rho_g grids with rho in the g space
!> \param tau_g grids with the kinetic energy density in g space
!> \param rho_g_valid , rho_r_valid, tau_r_valid, tau_g_valid: if the
!> corresponding component is valid
!> \param tot_rho_r the total charge in r space (valid only if rho_r is)
!> \par History
!> 08.2002 created [fawzi]
!> \author Fawzi Mohamed
! **************************************************************************************************
TYPE qs_rho_type
PRIVATE
TYPE(kpoint_transitional_type) :: rho_ao
TYPE(kpoint_transitional_type) :: rho_ao_im
TYPE(pw_type), DIMENSION(:), POINTER :: rho_r => Null(), &
rho_g => Null(), &
tau_r => Null(), &
tau_g => Null()
TYPE(pw_type), DIMENSION(:, :), POINTER :: drho_r => NULL(), drho_g => NULL()
! Final rho_iter of last SCCS cycle (r-space)
TYPE(pw_type), POINTER :: rho_r_sccs => Null()
LOGICAL :: rho_g_valid = .FALSE., &
rho_r_valid = .FALSE., &
drho_r_valid = .FALSE., &
drho_g_valid = .FALSE., &
tau_r_valid = .FALSE., &
tau_g_valid = .FALSE., &
soft_valid = .FALSE., &
complex_rho_ao = .FALSE.
REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r => Null(), &
tot_rho_g => Null()
END TYPE qs_rho_type
! **************************************************************************************************
TYPE qs_rho_p_type
TYPE(qs_rho_type), POINTER :: rho
END TYPE qs_rho_p_type
CONTAINS
! **************************************************************************************************
!> \brief Allocates a new instance of rho.
!> \param rho ...
!> \author Ole Schuett
! **************************************************************************************************
SUBROUTINE qs_rho_create(rho)
TYPE(qs_rho_type), INTENT(OUT) :: rho
END SUBROUTINE qs_rho_create
! **************************************************************************************************
!> \brief releases a rho_struct by decreasing the reference count by one
!> and deallocating if it reaches 0 (to be called when you don't want
!> anymore a shared copy)
!> \param rho_struct the structure to retain
!> \par History
!> 08.2002 created [fawzi]
!> \author Fawzi Mohamed
! **************************************************************************************************
SUBROUTINE qs_rho_release(rho_struct)
TYPE(qs_rho_type), INTENT(INOUT) :: rho_struct
CALL qs_rho_clear(rho_struct)
END SUBROUTINE qs_rho_release
! **************************************************************************************************
!> \brief Deallocates all components, without deallocating rho_struct itself.
!> \param rho_struct ...
!> \author Ole Schuett
! **************************************************************************************************
SUBROUTINE qs_rho_clear(rho_struct)
TYPE(qs_rho_type), INTENT(INOUT) :: rho_struct
INTEGER :: i, j
IF (ASSOCIATED(rho_struct%rho_r)) THEN
DO i = 1, SIZE(rho_struct%rho_r)
CALL pw_release(rho_struct%rho_r(i))
END DO
DEALLOCATE (rho_struct%rho_r)
END IF
IF (ASSOCIATED(rho_struct%drho_r)) THEN
DO j = 1, SIZE(rho_struct%drho_r, 2)
DO i = 1, SIZE(rho_struct%drho_r, 1)
CALL pw_release(rho_struct%drho_r(i, j))
END DO
END DO
DEALLOCATE (rho_struct%drho_r)
END IF
IF (ASSOCIATED(rho_struct%drho_g)) THEN
DO i = 1, SIZE(rho_struct%drho_g, 2)
DO j = 1, SIZE(rho_struct%drho_g, 1)
CALL pw_release(rho_struct%drho_g(i, j))
END DO
END DO
DEALLOCATE (rho_struct%drho_g)
END IF
IF (ASSOCIATED(rho_struct%tau_r)) THEN
DO i = 1, SIZE(rho_struct%tau_r)
CALL pw_release(rho_struct%tau_r(i))
END DO
DEALLOCATE (rho_struct%tau_r)
END IF
IF (ASSOCIATED(rho_struct%rho_g)) THEN
DO i = 1, SIZE(rho_struct%rho_g)
CALL pw_release(rho_struct%rho_g(i))
END DO
DEALLOCATE (rho_struct%rho_g)
END IF
IF (ASSOCIATED(rho_struct%tau_g)) THEN
DO i = 1, SIZE(rho_struct%tau_g)
CALL pw_release(rho_struct%tau_g(i))
END DO
DEALLOCATE (rho_struct%tau_g)
END IF
IF (ASSOCIATED(rho_struct%rho_r_sccs)) THEN
CALL pw_release(rho_struct%rho_r_sccs)
DEALLOCATE (rho_struct%rho_r_sccs)
END IF
CALL kpoint_transitional_release(rho_struct%rho_ao)
CALL kpoint_transitional_release(rho_struct%rho_ao_im)
IF (ASSOCIATED(rho_struct%tot_rho_r)) &
DEALLOCATE (rho_struct%tot_rho_r)
IF (ASSOCIATED(rho_struct%tot_rho_g)) &
DEALLOCATE (rho_struct%tot_rho_g)
END SUBROUTINE qs_rho_clear
! **************************************************************************************************
!> \brief Unsets the rho_ao / rho_ao_kp field without calling kpoint_transitional_release().
!> \param rho_struct ...
!> \author Ole Schuett
! **************************************************************************************************
SUBROUTINE qs_rho_unset_rho_ao(rho_struct)
TYPE(qs_rho_type), INTENT(INOUT) :: rho_struct
rho_struct%rho_ao = kpoint_transitional_type()
END SUBROUTINE qs_rho_unset_rho_ao
! **************************************************************************************************
!> \brief returns info about the density described by this object.
!> If some representation is not available an error is issued
!> \param rho_struct ...
!> \param rho_ao ...
!> \param rho_ao_im ...
!> \param rho_ao_kp ...
!> \param rho_ao_im_kp ...
!> \param rho_r ...
!> \param drho_r ...
!> \param rho_g ...
!> \param drho_g ...
!> \param tau_r ...
!> \param tau_g ...
!> \param rho_r_valid ...
!> \param drho_r_valid ...
!> \param rho_g_valid ...
!> \param drho_g_valid ...
!> \param tau_r_valid ...
!> \param tau_g_valid ...
!> \param tot_rho_r ...
!> \param tot_rho_g ...
!> \param rho_r_sccs ...
!> \param soft_valid ...
!> \param complex_rho_ao ...
!> \par History
!> 08.2002 created [fawzi]
!> \author Fawzi Mohamed
! **************************************************************************************************
SUBROUTINE qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, &
rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, &
drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, &
rho_r_sccs, soft_valid, complex_rho_ao)
TYPE(qs_rho_type), INTENT(IN) :: rho_struct
TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
POINTER :: rho_ao, rho_ao_im
TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
POINTER :: rho_ao_kp, rho_ao_im_kp
TYPE(pw_type), DIMENSION(:), OPTIONAL, POINTER :: rho_r
TYPE(pw_type), DIMENSION(:, :), OPTIONAL, POINTER :: drho_r
TYPE(pw_type), DIMENSION(:), OPTIONAL, POINTER :: rho_g
TYPE(pw_type), DIMENSION(:, :), OPTIONAL, POINTER :: drho_g
TYPE(pw_type), DIMENSION(:), OPTIONAL, POINTER :: tau_r, tau_g
LOGICAL, INTENT(out), OPTIONAL :: rho_r_valid, drho_r_valid, rho_g_valid, &
drho_g_valid, tau_r_valid, tau_g_valid
REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: tot_rho_r, tot_rho_g
TYPE(pw_type), OPTIONAL, POINTER :: rho_r_sccs
LOGICAL, INTENT(out), OPTIONAL :: soft_valid, complex_rho_ao
IF (PRESENT(rho_ao)) rho_ao => get_1d_pointer(rho_struct%rho_ao)
IF (PRESENT(rho_ao_kp)) rho_ao_kp => get_2d_pointer(rho_struct%rho_ao)
IF (PRESENT(rho_ao_im)) rho_ao_im => get_1d_pointer(rho_struct%rho_ao_im)
IF (PRESENT(rho_ao_im_kp)) rho_ao_im_kp => get_2d_pointer(rho_struct%rho_ao_im)
IF (PRESENT(rho_r)) rho_r => rho_struct%rho_r
IF (PRESENT(drho_r)) drho_r => rho_struct%drho_r
IF (PRESENT(rho_g)) rho_g => rho_struct%rho_g
IF (PRESENT(drho_g)) drho_g => rho_struct%drho_g
IF (PRESENT(tau_r)) tau_r => rho_struct%tau_r
IF (PRESENT(tau_g)) tau_g => rho_struct%tau_g
IF (PRESENT(rho_r_valid)) rho_r_valid = rho_struct%rho_r_valid
IF (PRESENT(rho_g_valid)) rho_g_valid = rho_struct%rho_g_valid
IF (PRESENT(drho_r_valid)) drho_r_valid = rho_struct%drho_r_valid
IF (PRESENT(drho_g_valid)) drho_g_valid = rho_struct%drho_g_valid
IF (PRESENT(tau_r_valid)) tau_r_valid = rho_struct%tau_r_valid
IF (PRESENT(tau_g_valid)) tau_g_valid = rho_struct%tau_g_valid
IF (PRESENT(soft_valid)) soft_valid = rho_struct%soft_valid
IF (PRESENT(tot_rho_r)) tot_rho_r => rho_struct%tot_rho_r
IF (PRESENT(tot_rho_g)) tot_rho_g => rho_struct%tot_rho_g
IF (PRESENT(rho_r_sccs)) rho_r_sccs => rho_struct%rho_r_sccs
IF (PRESENT(complex_rho_ao)) complex_rho_ao = rho_struct%complex_rho_ao
END SUBROUTINE qs_rho_get
! **************************************************************************************************
!> \brief ...
!> \param rho_struct ...
!> \param rho_ao ...
!> \param rho_ao_im ...
!> \param rho_ao_kp ...
!> \param rho_ao_im_kp ...
!> \param rho_r ...
!> \param drho_r ...
!> \param rho_g ...
!> \param drho_g ...
!> \param tau_r ...
!> \param tau_g ...
!> \param rho_r_valid ...
!> \param drho_r_valid ...
!> \param rho_g_valid ...
!> \param drho_g_valid ...
!> \param tau_r_valid ...
!> \param tau_g_valid ...
!> \param tot_rho_r ...
!> \param tot_rho_g ...
!> \param rho_r_sccs ...
!> \param soft_valid ...
!> \param complex_rho_ao ...
!> \author Ole Schuett
! **************************************************************************************************
SUBROUTINE qs_rho_set(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, &
rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, &
drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, &
rho_r_sccs, soft_valid, complex_rho_ao)
TYPE(qs_rho_type), INTENT(INOUT) :: rho_struct
TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
POINTER :: rho_ao, rho_ao_im
TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
POINTER :: rho_ao_kp, rho_ao_im_kp
TYPE(pw_type), DIMENSION(:), OPTIONAL, POINTER :: rho_r
TYPE(pw_type), DIMENSION(:, :), OPTIONAL, POINTER :: drho_r
TYPE(pw_type), DIMENSION(:), OPTIONAL, POINTER :: rho_g
TYPE(pw_type), DIMENSION(:, :), OPTIONAL, POINTER :: drho_g
TYPE(pw_type), DIMENSION(:), OPTIONAL, POINTER :: tau_r, tau_g
LOGICAL, INTENT(in), OPTIONAL :: rho_r_valid, drho_r_valid, rho_g_valid, &
drho_g_valid, tau_r_valid, tau_g_valid
REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: tot_rho_r, tot_rho_g
TYPE(pw_type), OPTIONAL, POINTER :: rho_r_sccs
LOGICAL, INTENT(in), OPTIONAL :: soft_valid, complex_rho_ao
IF (PRESENT(rho_ao)) CALL set_1d_pointer(rho_struct%rho_ao, rho_ao)
IF (PRESENT(rho_ao_kp)) CALL set_2d_pointer(rho_struct%rho_ao, rho_ao_kp)
IF (PRESENT(rho_ao_im)) CALL set_1d_pointer(rho_struct%rho_ao_im, rho_ao_im)
IF (PRESENT(rho_ao_im_kp)) CALL set_2d_pointer(rho_struct%rho_ao_im, rho_ao_im_kp)
IF (PRESENT(rho_r)) rho_struct%rho_r => rho_r
IF (PRESENT(rho_g)) rho_struct%rho_g => rho_g
IF (PRESENT(drho_r)) rho_struct%drho_r => drho_r
IF (PRESENT(drho_g)) rho_struct%drho_g => drho_g
IF (PRESENT(tau_r)) rho_struct%tau_r => tau_r
IF (PRESENT(tau_g)) rho_struct%tau_g => tau_g
IF (PRESENT(rho_r_valid)) rho_struct%rho_r_valid = rho_r_valid
IF (PRESENT(rho_g_valid)) rho_struct%rho_g_valid = rho_g_valid
IF (PRESENT(drho_r_valid)) rho_struct%drho_r_valid = drho_r_valid
IF (PRESENT(drho_g_valid)) rho_struct%drho_g_valid = drho_g_valid
IF (PRESENT(tau_r_valid)) rho_struct%tau_r_valid = tau_r_valid
IF (PRESENT(tau_g_valid)) rho_struct%tau_g_valid = tau_g_valid
IF (PRESENT(soft_valid)) rho_struct%soft_valid = soft_valid
IF (PRESENT(tot_rho_r)) rho_struct%tot_rho_r => tot_rho_r
IF (PRESENT(tot_rho_g)) rho_struct%tot_rho_g => tot_rho_g
IF (PRESENT(rho_r_sccs)) rho_struct%rho_r_sccs => rho_r_sccs
IF (PRESENT(complex_rho_ao)) rho_struct%complex_rho_ao = complex_rho_ao
END SUBROUTINE qs_rho_set
! **************************************************************************************************
!> \brief ...
!> \param rho_struct ...
!> \param auxbas_pw_pool ...
! **************************************************************************************************
SUBROUTINE qs_rho_clear_pwpool(rho_struct, auxbas_pw_pool)
TYPE(qs_rho_type), INTENT(INOUT) :: rho_struct
TYPE(pw_pool_type), INTENT(IN), POINTER :: auxbas_pw_pool
INTEGER :: i
IF (ASSOCIATED(rho_struct%rho_r)) THEN
DO i = 1, SIZE(rho_struct%rho_r)
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_struct%rho_r(i))
END DO
DEALLOCATE (rho_struct%rho_r)
NULLIFY (rho_struct%rho_r)
END IF
IF (ASSOCIATED(rho_struct%rho_g)) THEN
DO i = 1, SIZE(rho_struct%rho_g)
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_struct%rho_g(i))
END DO
DEALLOCATE (rho_struct%rho_g)
NULLIFY (rho_struct%rho_g)
END IF
END SUBROUTINE qs_rho_clear_pwpool
END MODULE qs_rho_types