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Add initializers

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This commit is contained in:
Franz Pöschel 2026-07-16 15:59:36 +02:00
parent 069c37f0df
commit aa2a86f82e
1 changed files with 7 additions and 8 deletions
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15
src/xc/xc_gauxc_cache.F
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@ -50,16 +50,15 @@ MODULE xc_gauxc_cache
END TYPE cp_gauxc_cache_params
TYPE, extends(cp_gauxc_cache_params) :: cp_gauxc_cache_type
TYPE(cp_gauxc_molecule_type) :: molecule
TYPE(cp_gauxc_basisset_type) :: basisset
TYPE(cp_gauxc_grid_type) :: grid
TYPE(cp_gauxc_grid_type) :: gradient_grid
TYPE(cp_gauxc_integrator_type) :: integrator
TYPE(cp_gauxc_integrator_type) :: gradient_integrator
INTEGER :: mpi_comm
TYPE(cp_gauxc_molecule_type) :: molecule = cp_gauxc_molecule_type()
TYPE(cp_gauxc_basisset_type) :: basisset = cp_gauxc_basisset_type()
TYPE(cp_gauxc_grid_type) :: grid = cp_gauxc_grid_type()
TYPE(cp_gauxc_grid_type) :: gradient_grid = cp_gauxc_grid_type()
TYPE(cp_gauxc_integrator_type) :: integrator = cp_gauxc_integrator_type()
TYPE(cp_gauxc_integrator_type) :: gradient_integrator = cp_gauxc_integrator_type()
INTEGER :: mpi_comm = -1
LOGICAL :: is_init = .FALSE.
REAL(c_double), DIMENSION(:, :), ALLOCATABLE :: last_positions
CONTAINS
PROCEDURE, PUBLIC :: needs_gradient_grid => gauxc_cache_type_needs_gradient_grid