MODULE nnType IMPLICIT NONE PUBLIC !CHARACTER*8 :: fp_type ! FP paras INTEGER :: nelements, total_natoms INTEGER, DIMENSION(:), ALLOCATABLE :: natoms_arr INTEGER, DIMENSION(:), ALLOCATABLE :: nGs INTEGER, DIMENSION(:,:), ALLOCATABLE :: atom_idx DOUBLE PRECISION, DIMENSION(:,:), ALLOCATABLE :: fpminvs, fpmaxvs, diffs DOUBLE PRECISION, DIMENSION(:,:,:), ALLOCATABLE :: magnitude, interceptScale DOUBLE PRECISION, DIMENSION(:,:), ALLOCATABLE :: elem_mag, elem_intercept ! NN structure (dim = nhiddenlayers) INTEGER, DIMENSION(:), ALLOCATABLE :: nhidneurons ! NN paras INTEGER :: nhidlayers CHARACTER*8 :: actfuncId CHARACTER*32 :: scaler_type DOUBLE PRECISION, DIMENSION(:,:,:), ALLOCATABLE :: in_weights DOUBLE PRECISION, DIMENSION(:,:), ALLOCATABLE :: in_biases DOUBLE PRECISION, DIMENSION(:,:,:), ALLOCATABLE :: out_weights DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: out_biases DOUBLE PRECISION, DIMENSION(:,:,:,:), ALLOCATABLE :: hid_weights DOUBLE PRECISION, DIMENSION(:,:,:), ALLOCATABLE :: hid_biases DOUBLE PRECISION, DIMENSION(:,:,:,:), ALLOCATABLE :: in_gradients DOUBLE PRECISION, DIMENSION(:,:,:,:), ALLOCATABLE :: out_gradients DOUBLE PRECISION, DIMENSION(:,:,:,:,:), ALLOCATABLE :: hid_gradients DOUBLE PRECISION :: slope, intercept ! Outputs DOUBLE PRECISION :: Etotal DOUBLE PRECISION, DIMENSION(:,:), ALLOCATABLE :: forces ! Cohesive LOGICAL :: use_cohesive_energy DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: coheEs CONTAINS SUBROUTINE dummynn() END SUBROUTINE END MODULE