Searched defs:cdft_constraint_integrate (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_cdft_methods.F | 774 SUBROUTINE cdft_constraint_integrate(qs_env) subroutine
777 CHARACTER(len=*), PARAMETER :: routineN = 'cdft_constraint_integrate', & argument
778 routineP = moduleN//':'//routineN
780 INTEGER :: handle, i, iatom, igroup, ikind, ivar, &
781 iw, jatom, natom, nvar
782 LOGICAL :: is_becke, paw_atom
783 REAL(kind=dp) :: dvol, eps_cavity, sign
784 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: dE, strength, target_val
785 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: electronic_charge, gapw_offset
794 TYPE(pw_p_type), DIMENSION(:), POINTER :: charge, rho_r
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_cdft_methods.F | 773 SUBROUTINE cdft_constraint_integrate(qs_env) subroutine
776 CHARACTER(len=*), PARAMETER :: routineN = 'cdft_constraint_integrate', & argument
777 routineP = moduleN//':'//routineN
779 INTEGER :: handle, i, iatom, igroup, ikind, ivar, &
780 iw, jatom, natom, nvar
781 LOGICAL :: is_becke, paw_atom
782 REAL(kind=dp) :: dvol, eps_cavity, sign
783 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: dE, strength, target_val
784 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: electronic_charge, gapw_offset
793 TYPE(pw_p_type), DIMENSION(:), POINTER :: charge, rho_r
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