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Fix coding convention issues

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This commit is contained in:
Matthias Krack 2025-05-16 13:16:31 +02:00
parent b7c83bef2a
commit 0c09db927b
2 changed files with 12 additions and 10 deletions
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14
src/cp_control_types.F
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@ -39,12 +39,14 @@ MODULE cp_control_types
!\brief Control parameters for hairy-probes DFT
!***************************************************************************************************
TYPE hairy_probes_type
REAL(kind=dp) :: alpha !solution probes parameter
REAL(kind=dp) :: mu !chemical potenatial of electrons in reservoir
REAL(kind=dp) :: T !temperature of electrons in reservoir
REAL(kind=dp) :: eps_hp !tolerance for accuracy checks on occupation numbers
INTEGER :: natoms, last_ao, first_ao
INTEGER, DIMENSION(:), POINTER :: atom_ids !atom ids to which the probes are attached
REAL(KIND=dp) :: alpha = 0.0_dp ! solution probes parameter
REAL(KIND=dp) :: mu = 0.0_dp ! chemical potenatial of electrons in reservoir
REAL(KIND=dp) :: T = 0.0_dp ! temperature of electrons in reservoir
REAL(KIND=dp) :: eps_hp = 0.0_dp ! tolerance for accuracy checks on occupation numbers
INTEGER :: natoms = 0, &
last_ao = 0, &
first_ao = 0
INTEGER, DIMENSION(:), POINTER :: atom_ids => NULL() ! atom ids to which the probes are attached
END TYPE hairy_probes_type
! **************************************************************************************************

8
src/tblite_interface.F
View file

@ -176,7 +176,7 @@ CONTAINS
#if defined(__TBLITE)
REAL(KIND=dp), PARAMETER :: K2Eh = 3.16681156346E-06
REAL(KIND=dp), PARAMETER :: K2Eh = 3.16681156346E-06_dp
INTEGER, PARAMETER :: nSpin = 1 !number of spin channels
TYPE(scf_info) :: info
@ -1435,14 +1435,14 @@ CONTAINS
INTEGER :: atom_a, atom_b, nseta, nsetb, ia, ib, ij
INTEGER, DIMENSION(3) :: cell
LOGICAL :: found, bra2ket
REAL(dp) :: r2
REAL(KIND=dp) :: r2
REAL(KIND=dp), DIMENSION(3) :: rij
INTEGER, DIMENSION(:), POINTER :: la_max, lb_max
INTEGER, DIMENSION(:), POINTER :: nsgfa, nsgfb
INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
INTEGER, ALLOCATABLE :: atom_of_kind(:)
REAL(dp), ALLOCATABLE :: stmp(:)
REAL(dp), ALLOCATABLE :: dtmp(:, :), qtmp(:, :), dtmpj(:, :), qtmpj(:, :)
REAL(KIND=dp), ALLOCATABLE :: stmp(:)
REAL(KIND=dp), ALLOCATABLE :: dtmp(:, :), qtmp(:, :), dtmpj(:, :), qtmpj(:, :)
REAL(KIND=dp), DIMENSION(:, :), POINTER :: dip_ket1, dip_ket2, dip_ket3, &
dip_bra1, dip_bra2, dip_bra3
REAL(KIND=dp), DIMENSION(:, :), POINTER :: quad_ket1, quad_ket2, quad_ket3, &