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1 : !--------------------------------------------------------------------------------------------------! 2 : ! CP2K: A general program to perform molecular dynamics simulations ! 3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> ! 4 : ! ! 5 : ! SPDX-License-Identifier: GPL-2.0-or-later ! 6 : !--------------------------------------------------------------------------------------------------! 7 : 8 : ! ************************************************************************************************** 9 : !> \brief container for information about total charges on the grids 10 : !> \par History 11 : !> 10.2002 created [fawzi] 12 : !> \author Fawzi Mohamed 13 : ! ************************************************************************************************** 14 : MODULE qs_charges_types 15 : 16 : USE kinds, ONLY: dp 17 : #include "./base/base_uses.f90" 18 : 19 : IMPLICIT NONE 20 : PRIVATE 21 : 22 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE. 23 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_charges_types' 24 : 25 : PUBLIC :: qs_charges_type 26 : PUBLIC :: qs_charges_create, qs_charges_release 27 : !*** 28 : 29 : ! ************************************************************************************************** 30 : !> \brief Container for information about total charges on the grids 31 : !> \param total_rho_core_rspace total charge on the rho_core grid 32 : !> \param total_rho_rspace total charge in the real space 33 : !> \param total_rho_gspace total charge in the g space 34 : !> \note 35 : !> this type is losing the reason to exist... 36 : !> \par History 37 : !> 10.2002 created [fawzi] 38 : !> 11.2002 moved total_rho_elec_rspace to qs_rho_type 39 : !> \author Fawzi Mohamed 40 : ! ************************************************************************************************** 41 : TYPE qs_charges_type 42 : REAL(KIND=dp) :: total_rho_core_rspace = -1.0_dp, total_rho_gspace = -1.0_dp 43 : REAL(KIND=dp) :: total_rho0_soft_rspace = -1.0_dp, total_rho0_hard_lebedev = -1.0_dp 44 : REAL(KIND=dp) :: total_rho_soft_gspace = -1.0_dp 45 : REAL(KIND=dp), DIMENSION(:), POINTER :: total_rho1_hard => NULL(), & 46 : total_rho1_soft => NULL() 47 : REAL(KIND=dp) :: background = -1.0_dp 48 : END TYPE qs_charges_type 49 : 50 : CONTAINS 51 : 52 : ! ************************************************************************************************** 53 : !> \brief creates a charges object 54 : !> \param qs_charges the charges object to create 55 : !> \param nspins ... 56 : !> \param total_rho_core_rspace ... 57 : !> \param total_rho_gspace ... 58 : !> \par History 59 : !> 10.2002 created [fawzi] 60 : !> \author Fawzi Mohamed 61 : ! ************************************************************************************************** 62 6586 : SUBROUTINE qs_charges_create(qs_charges, nspins, total_rho_core_rspace, & 63 : total_rho_gspace) 64 : TYPE(qs_charges_type), INTENT(OUT) :: qs_charges 65 : INTEGER, INTENT(in) :: nspins 66 : REAL(KIND=dp), INTENT(in), OPTIONAL :: total_rho_core_rspace, total_rho_gspace 67 : 68 6586 : qs_charges%total_rho_core_rspace = 0.0_dp 69 6586 : IF (PRESENT(total_rho_core_rspace)) & 70 0 : qs_charges%total_rho_core_rspace = total_rho_core_rspace 71 6586 : qs_charges%total_rho_gspace = 0.0_dp 72 6586 : IF (PRESENT(total_rho_gspace)) & 73 0 : qs_charges%total_rho_gspace = total_rho_gspace 74 6586 : qs_charges%total_rho_soft_gspace = 0.0_dp 75 6586 : qs_charges%total_rho0_hard_lebedev = 0.0_dp 76 : qs_charges%total_rho_soft_gspace = 0.0_dp 77 6586 : qs_charges%background = 0.0_dp 78 19758 : ALLOCATE (qs_charges%total_rho1_hard(nspins)) 79 14643 : qs_charges%total_rho1_hard(:) = 0.0_dp 80 19758 : ALLOCATE (qs_charges%total_rho1_soft(nspins)) 81 14643 : qs_charges%total_rho1_soft(:) = 0.0_dp 82 6586 : END SUBROUTINE qs_charges_create 83 : 84 : ! ************************************************************************************************** 85 : !> \brief releases the charges object (see cp2k/doc/ReferenceCounting.html) 86 : !> \param qs_charges the object to be released 87 : !> \par History 88 : !> 10.2002 created [fawzi] 89 : !> \author Fawzi Mohamed 90 : ! ************************************************************************************************** 91 6586 : SUBROUTINE qs_charges_release(qs_charges) 92 : TYPE(qs_charges_type), INTENT(INOUT) :: qs_charges 93 : 94 6586 : DEALLOCATE (qs_charges%total_rho1_hard) 95 6586 : DEALLOCATE (qs_charges%total_rho1_soft) 96 : 97 6586 : END SUBROUTINE qs_charges_release 98 : 99 0 : END MODULE qs_charges_types