| Line | Branch | Exec | Source |
|---|---|---|---|
| 1 | module athena__graph_nop_layer | ||
| 2 | !! Module containing implementation of a Graph Neural Operator (GNO) layer | ||
| 3 | !! | ||
| 4 | !! This module implements a Graph Neural Operator layer that learns a | ||
| 5 | !! continuous kernel on graph edges. It combines a learnable kernel | ||
| 6 | !! network (small MLP) evaluated on relative coordinates with a linear | ||
| 7 | !! transform of the node features: | ||
| 8 | !! | ||
| 9 | !! \[ h_i^{(l+1)} = \sigma\!\left( | ||
| 10 | !! \mathbf{W}\,h_i^{(l)} | ||
| 11 | !! + \sum_{j \in \mathcal{N}(i)} | ||
| 12 | !! \kappa_\theta(x_i - x_j)\,h_j^{(l)} | ||
| 13 | !! \right) \] | ||
| 14 | !! | ||
| 15 | !! where: | ||
| 16 | !! - \(h_i^{(l)} \in \mathbb{R}^{F_{in}}\) is the node feature at layer l | ||
| 17 | !! - \(x_i \in \mathbb{R}^{d}\) is the node coordinate / attribute | ||
| 18 | !! - \(\kappa_\theta \colon \mathbb{R}^d \to \mathbb{R}^{F_{out} \times F_{in}}\) | ||
| 19 | !! is a learnable kernel MLP | ||
| 20 | !! - \(\mathbf{W} \in \mathbb{R}^{F_{out} \times F_{in}}\) is a learnable | ||
| 21 | !! linear (bypass) transform | ||
| 22 | !! - \(\sigma\) is the activation function | ||
| 23 | !! | ||
| 24 | !! The kernel MLP has one hidden layer: | ||
| 25 | !! \(\kappa_\theta(\Delta x) = V\,\text{relu}(U\,\Delta x + b_u) + b_v\) | ||
| 26 | !! where \(U \in \mathbb{R}^{H \times d}\), | ||
| 27 | !! \(V \in \mathbb{R}^{(F_{out} F_{in}) \times H}\), | ||
| 28 | !! and \(H\) is the hidden width of the kernel network. | ||
| 29 | !! | ||
| 30 | !! Input layout: | ||
| 31 | !! input(1,s) = node features [F_in x num_vertices] | ||
| 32 | !! input(2,s) = edge geometry / relative coords [d x num_edges] | ||
| 33 | !! | ||
| 34 | !! Number of learnable parameters: | ||
| 35 | !! Kernel MLP: \(H d + H + (F_{out} F_{in}) H + F_{out} F_{in}\) | ||
| 36 | !! Linear: \(F_{out} F_{in}\) | ||
| 37 | !! Bias: \(F_{out}\) (optional) | ||
| 38 | !! | ||
| 39 | !! This layer extends the message passing layer type and uses the diffstruc | ||
| 40 | !! autodiff framework to support physics-informed neural networks (PINNs). | ||
| 41 | !! The forward pass builds a computation graph through two differentiable | ||
| 42 | !! operations: `gno_kernel_eval` (kernel MLP evaluation on every edge) and | ||
| 43 | !! `gno_aggregate` (neighbour message aggregation), followed by the standard | ||
| 44 | !! `matmul`, `add_bias`, and activation operations. | ||
| 45 | use coreutils, only: real32, stop_program | ||
| 46 | use graphstruc, only: graph_type | ||
| 47 | use athena__base_layer, only: base_layer_type | ||
| 48 | use athena__msgpass_layer, only: msgpass_layer_type | ||
| 49 | use athena__misc_types, only: base_actv_type, base_init_type | ||
| 50 | use diffstruc, only: array_type, matmul, operator(+) | ||
| 51 | use athena__diffstruc_extd, only: add_bias, gno_kernel_eval, gno_aggregate | ||
| 52 | implicit none | ||
| 53 | |||
| 54 | |||
| 55 | private | ||
| 56 | |||
| 57 | public :: graph_nop_layer_type | ||
| 58 | public :: read_graph_nop_layer | ||
| 59 | |||
| 60 | |||
| 61 | type, extends(msgpass_layer_type) :: graph_nop_layer_type | ||
| 62 | !! Type for a Graph Neural Operator layer | ||
| 63 | integer :: coord_dim = 0 | ||
| 64 | !! Dimensionality of edge geometric features (d) | ||
| 65 | integer :: kernel_hidden = 0 | ||
| 66 | !! Hidden width of the kernel MLP (H) | ||
| 67 | contains | ||
| 68 | procedure, pass(this) :: get_num_params => get_num_params_gno | ||
| 69 | procedure, pass(this) :: set_hyperparams => set_hyperparams_gno | ||
| 70 | procedure, pass(this) :: init => init_gno | ||
| 71 | procedure, pass(this) :: print_to_unit => print_to_unit_gno | ||
| 72 | procedure, pass(this) :: read => read_gno | ||
| 73 | |||
| 74 | procedure, pass(this) :: update_message => update_message_gno | ||
| 75 | procedure, pass(this) :: update_readout => update_readout_gno | ||
| 76 | end type graph_nop_layer_type | ||
| 77 | |||
| 78 | interface graph_nop_layer_type | ||
| 79 | module function layer_setup( & | ||
| 80 | num_outputs, coord_dim, kernel_hidden, & | ||
| 81 | num_inputs, use_bias, & | ||
| 82 | activation, & | ||
| 83 | kernel_initialiser, bias_initialiser, & | ||
| 84 | verbose & | ||
| 85 | ) result(layer) | ||
| 86 | integer, intent(in) :: num_outputs | ||
| 87 | !! Number of output node features | ||
| 88 | integer, intent(in) :: coord_dim | ||
| 89 | !! Dimensionality of edge geometric features | ||
| 90 | integer, optional, intent(in) :: kernel_hidden | ||
| 91 | !! Hidden width of kernel MLP (default: num_outputs) | ||
| 92 | integer, optional, intent(in) :: num_inputs | ||
| 93 | !! Number of input node features (deferred if absent) | ||
| 94 | logical, optional, intent(in) :: use_bias | ||
| 95 | !! Whether to use bias (default: .true.) | ||
| 96 | class(*), optional, intent(in) :: activation | ||
| 97 | !! Activation function | ||
| 98 | class(*), optional, intent(in) :: kernel_initialiser, bias_initialiser | ||
| 99 | !! Parameter initialisers | ||
| 100 | integer, optional, intent(in) :: verbose | ||
| 101 | !! Verbosity level | ||
| 102 | type(graph_nop_layer_type) :: layer | ||
| 103 | end function layer_setup | ||
| 104 | end interface graph_nop_layer_type | ||
| 105 | |||
| 106 | |||
| 107 | contains | ||
| 108 | |||
| 109 | |||
| 110 | !############################################################################### | ||
| 111 | 13 | pure function get_num_params_gno(this) result(num_params) | |
| 112 | !! Get the number of learnable parameters | ||
| 113 | !! | ||
| 114 | !! Parameters: | ||
| 115 | !! params(1): packed kernel MLP [H*d + H + F*H + F, 1] | ||
| 116 | !! where F = F_out * F_in | ||
| 117 | !! Layout: U [H*d] | b_u [H] | V [F*H] | b_v [F] | ||
| 118 | !! params(2): W - linear bypass weights [F_out * F_in, 1] | ||
| 119 | !! params(3): b - output bias [F_out, 1] (optional) | ||
| 120 | implicit none | ||
| 121 | |||
| 122 | ! Arguments | ||
| 123 | class(graph_nop_layer_type), intent(in) :: this | ||
| 124 | !! Layer instance | ||
| 125 | integer :: num_params | ||
| 126 | !! Total number of learnable parameters | ||
| 127 | |||
| 128 | ! Local variables | ||
| 129 | integer :: F_in, F_out, d, H, F | ||
| 130 | !! Input/output feature counts, coordinate size, hidden width and flattened kernel width | ||
| 131 | |||
| 132 |
2/4✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
|
13 | F_in = this%num_vertex_features(0) |
| 133 |
2/4✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
|
13 | F_out = this%num_vertex_features(1) |
| 134 | 13 | d = this%coord_dim | |
| 135 | 13 | H = this%kernel_hidden | |
| 136 | 13 | F = F_out * F_in | |
| 137 | |||
| 138 | num_params = & | ||
| 139 | H * d + H + F * H + F + & ! kernel MLP (U, b_u, V, b_v) | ||
| 140 | 13 | F_out * F_in ! W (linear bypass) | |
| 141 |
2/2✓ Branch 0 taken 11 times.
✓ Branch 1 taken 2 times.
|
13 | if(this%use_bias) num_params = num_params + F_out ! b |
| 142 | |||
| 143 | 13 | end function get_num_params_gno | |
| 144 | !############################################################################### | ||
| 145 | |||
| 146 | |||
| 147 | !############################################################################### | ||
| 148 | 13 | module function layer_setup( & | |
| 149 | num_outputs, coord_dim, kernel_hidden, & | ||
| 150 | num_inputs, use_bias, & | ||
| 151 | activation, & | ||
| 152 | kernel_initialiser, bias_initialiser, & | ||
| 153 | verbose & | ||
| 154 | 13 | ) result(layer) | |
| 155 | use athena__activation, only: activation_setup | ||
| 156 | use athena__initialiser, only: initialiser_setup | ||
| 157 | implicit none | ||
| 158 | |||
| 159 | ! Arguments | ||
| 160 | integer, intent(in) :: num_outputs | ||
| 161 | !! Number of output node features | ||
| 162 | integer, intent(in) :: coord_dim | ||
| 163 | !! Dimension of edge coordinate features | ||
| 164 | integer, optional, intent(in) :: kernel_hidden | ||
| 165 | !! Hidden width of the kernel MLP | ||
| 166 | integer, optional, intent(in) :: num_inputs | ||
| 167 | !! Number of input node features when known at construction time | ||
| 168 | logical, optional, intent(in) :: use_bias | ||
| 169 | !! Whether to allocate an output bias | ||
| 170 | class(*), optional, intent(in) :: activation | ||
| 171 | !! Activation function specification | ||
| 172 | class(*), optional, intent(in) :: kernel_initialiser, bias_initialiser | ||
| 173 | !! Kernel and bias initialiser specifications | ||
| 174 | integer, optional, intent(in) :: verbose | ||
| 175 | !! Verbosity level | ||
| 176 | |||
| 177 | type(graph_nop_layer_type) :: layer | ||
| 178 | !! Constructed graph neural operator layer | ||
| 179 | |||
| 180 | ! Local variables | ||
| 181 | integer :: verbose_ = 0 | ||
| 182 | !! Effective verbosity level | ||
| 183 | logical :: use_bias_ = .true. | ||
| 184 | !! Effective bias flag | ||
| 185 | integer :: kernel_hidden_ | ||
| 186 | !! Effective kernel hidden width | ||
| 187 | 39 | class(base_actv_type), allocatable :: activation_ | |
| 188 | !! Materialised activation object | ||
| 189 | 39 | class(base_init_type), allocatable :: kernel_initialiser_, bias_initialiser_ | |
| 190 | !! Materialised kernel and bias initialisers | ||
| 191 | |||
| 192 | ✗ | if(present(verbose)) verbose_ = verbose | |
| 193 |
2/2✓ Branch 0 taken 7 times.
✓ Branch 1 taken 6 times.
|
13 | if(present(use_bias)) use_bias_ = use_bias |
| 194 | 13 | kernel_hidden_ = num_outputs | |
| 195 |
2/2✓ Branch 0 taken 12 times.
✓ Branch 1 taken 1 times.
|
13 | if(present(kernel_hidden)) kernel_hidden_ = kernel_hidden |
| 196 | |||
| 197 |
3/4✓ Branch 0 taken 8 times.
✓ Branch 1 taken 5 times.
✓ Branch 2 taken 8 times.
✗ Branch 3 not taken.
|
13 | if(present(activation))then |
| 198 |
5/14✗ Branch 0 not taken.
✓ Branch 1 taken 8 times.
✗ Branch 2 not taken.
✗ Branch 3 not taken.
✓ Branch 6 taken 8 times.
✗ Branch 7 not taken.
✗ Branch 8 not taken.
✓ Branch 9 taken 8 times.
✗ Branch 11 not taken.
✗ Branch 12 not taken.
✗ Branch 14 not taken.
✓ Branch 15 taken 8 times.
✓ Branch 17 taken 8 times.
✗ Branch 18 not taken.
|
8 | activation_ = activation_setup(activation) |
| 199 | else | ||
| 200 |
5/14✗ Branch 0 not taken.
✓ Branch 1 taken 5 times.
✗ Branch 2 not taken.
✗ Branch 3 not taken.
✓ Branch 6 taken 5 times.
✗ Branch 7 not taken.
✗ Branch 8 not taken.
✓ Branch 9 taken 5 times.
✗ Branch 11 not taken.
✗ Branch 12 not taken.
✗ Branch 14 not taken.
✓ Branch 15 taken 5 times.
✓ Branch 17 taken 5 times.
✗ Branch 18 not taken.
|
5 | activation_ = activation_setup("none") |
| 201 | end if | ||
| 202 | |||
| 203 |
1/4✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 2 not taken.
✗ Branch 3 not taken.
|
13 | if(present(kernel_initialiser))then |
| 204 | ✗ | kernel_initialiser_ = initialiser_setup(kernel_initialiser) | |
| 205 | end if | ||
| 206 |
1/4✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 2 not taken.
✗ Branch 3 not taken.
|
13 | if(present(bias_initialiser))then |
| 207 | ✗ | bias_initialiser_ = initialiser_setup(bias_initialiser) | |
| 208 | end if | ||
| 209 | |||
| 210 | call layer%set_hyperparams( & | ||
| 211 | num_outputs = num_outputs, & | ||
| 212 | coord_dim = coord_dim, & | ||
| 213 | kernel_hidden = kernel_hidden_, & | ||
| 214 | use_bias = use_bias_, & | ||
| 215 | activation = activation_, & | ||
| 216 | kernel_initialiser = kernel_initialiser_, & | ||
| 217 | bias_initialiser = bias_initialiser_, & | ||
| 218 | verbose = verbose_ & | ||
| 219 | 13 | ) | |
| 220 | |||
| 221 |
4/4✓ Branch 0 taken 11 times.
✓ Branch 1 taken 2 times.
✓ Branch 2 taken 22 times.
✓ Branch 3 taken 11 times.
|
35 | if(present(num_inputs)) call layer%init(input_shape=[num_inputs, 0]) |
| 222 | |||
| 223 |
5/14✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 2 not taken.
✓ Branch 3 taken 13 times.
✗ Branch 4 not taken.
✗ Branch 5 not taken.
✗ Branch 7 not taken.
✓ Branch 8 taken 13 times.
✗ Branch 9 not taken.
✗ Branch 10 not taken.
✓ Branch 12 taken 13 times.
✗ Branch 13 not taken.
✗ Branch 14 not taken.
✓ Branch 15 taken 13 times.
|
26 | end function layer_setup |
| 224 | !############################################################################### | ||
| 225 | |||
| 226 | |||
| 227 | !############################################################################### | ||
| 228 | 14 | subroutine set_hyperparams_gno( & | |
| 229 | this, num_outputs, coord_dim, kernel_hidden, & | ||
| 230 | use_bias, & | ||
| 231 | activation, & | ||
| 232 | kernel_initialiser, bias_initialiser, & | ||
| 233 | verbose & | ||
| 234 | ) | ||
| 235 | use athena__activation, only: activation_setup | ||
| 236 | use athena__initialiser, only: get_default_initialiser, initialiser_setup | ||
| 237 | implicit none | ||
| 238 | |||
| 239 | ! Arguments | ||
| 240 | class(graph_nop_layer_type), intent(inout) :: this | ||
| 241 | !! Layer instance to configure | ||
| 242 | integer, intent(in) :: num_outputs | ||
| 243 | !! Number of output node features | ||
| 244 | integer, intent(in) :: coord_dim | ||
| 245 | !! Dimension of edge coordinate features | ||
| 246 | integer, intent(in) :: kernel_hidden | ||
| 247 | !! Hidden width of the kernel MLP | ||
| 248 | logical, intent(in) :: use_bias | ||
| 249 | !! Whether to use a bias term | ||
| 250 | class(base_actv_type), allocatable, intent(in) :: activation | ||
| 251 | !! Activation function object | ||
| 252 | class(base_init_type), allocatable, intent(in) :: & | ||
| 253 | kernel_initialiser, bias_initialiser | ||
| 254 | !! Kernel and bias initialiser objects | ||
| 255 | integer, optional, intent(in) :: verbose | ||
| 256 | !! Verbosity level | ||
| 257 | |||
| 258 | ! Local variables | ||
| 259 | character(len=256) :: buffer | ||
| 260 | !! Buffer for default initialiser lookup | ||
| 261 | |||
| 262 |
5/8✓ Branch 0 taken 13 times.
✓ Branch 1 taken 1 times.
✗ Branch 2 not taken.
✓ Branch 3 taken 1 times.
✓ Branch 4 taken 14 times.
✗ Branch 5 not taken.
✗ Branch 6 not taken.
✓ Branch 7 taken 14 times.
|
14 | this%name = "graph_nop" |
| 263 | 14 | this%type = "gnop" | |
| 264 | 14 | this%input_rank = 2 | |
| 265 | 14 | this%output_rank = 2 | |
| 266 | 14 | this%use_graph_input = .true. | |
| 267 | 14 | this%use_graph_output = .true. | |
| 268 | 14 | this%use_bias = use_bias | |
| 269 | 14 | this%num_outputs = num_outputs | |
| 270 | 14 | this%coord_dim = coord_dim | |
| 271 | 14 | this%kernel_hidden = kernel_hidden | |
| 272 | 14 | this%num_time_steps = 1 | |
| 273 | |||
| 274 |
4/6✓ Branch 0 taken 1 times.
✓ Branch 1 taken 13 times.
✗ Branch 2 not taken.
✓ Branch 3 taken 1 times.
✗ Branch 5 not taken.
✓ Branch 6 taken 1 times.
|
14 | if(allocated(this%activation)) deallocate(this%activation) |
| 275 |
1/2✗ Branch 0 not taken.
✓ Branch 1 taken 14 times.
|
14 | if(.not.allocated(activation))then |
| 276 | ✗ | this%activation = activation_setup("none") | |
| 277 | else | ||
| 278 |
2/4✗ Branch 0 not taken.
✓ Branch 1 taken 14 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 14 times.
|
14 | allocate(this%activation, source=activation) |
| 279 | end if | ||
| 280 |
4/6✓ Branch 0 taken 1 times.
✓ Branch 1 taken 13 times.
✗ Branch 2 not taken.
✓ Branch 3 taken 1 times.
✗ Branch 5 not taken.
✓ Branch 6 taken 1 times.
|
14 | if(allocated(this%kernel_init)) deallocate(this%kernel_init) |
| 281 |
2/2✓ Branch 0 taken 13 times.
✓ Branch 1 taken 1 times.
|
14 | if(.not.allocated(kernel_initialiser))then |
| 282 |
1/2✓ Branch 1 taken 13 times.
✗ Branch 2 not taken.
|
13 | buffer = get_default_initialiser(this%activation%name) |
| 283 |
5/14✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 2 not taken.
✗ Branch 3 not taken.
✓ Branch 6 taken 13 times.
✗ Branch 7 not taken.
✗ Branch 8 not taken.
✓ Branch 9 taken 13 times.
✗ Branch 11 not taken.
✗ Branch 12 not taken.
✗ Branch 14 not taken.
✓ Branch 15 taken 13 times.
✓ Branch 17 taken 13 times.
✗ Branch 18 not taken.
|
13 | this%kernel_init = initialiser_setup(buffer) |
| 284 | else | ||
| 285 |
2/4✗ Branch 0 not taken.
✓ Branch 1 taken 1 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 1 times.
|
1 | allocate(this%kernel_init, source=kernel_initialiser) |
| 286 | end if | ||
| 287 |
4/6✓ Branch 0 taken 1 times.
✓ Branch 1 taken 13 times.
✗ Branch 2 not taken.
✓ Branch 3 taken 1 times.
✗ Branch 5 not taken.
✓ Branch 6 taken 1 times.
|
14 | if(allocated(this%bias_init)) deallocate(this%bias_init) |
| 288 |
2/2✓ Branch 0 taken 13 times.
✓ Branch 1 taken 1 times.
|
14 | if(.not.allocated(bias_initialiser))then |
| 289 | buffer = get_default_initialiser( & | ||
| 290 | this%activation%name, & | ||
| 291 | is_bias=.true. & | ||
| 292 |
1/2✓ Branch 1 taken 13 times.
✗ Branch 2 not taken.
|
13 | ) |
| 293 |
5/14✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 2 not taken.
✗ Branch 3 not taken.
✓ Branch 6 taken 13 times.
✗ Branch 7 not taken.
✗ Branch 8 not taken.
✓ Branch 9 taken 13 times.
✗ Branch 11 not taken.
✗ Branch 12 not taken.
✗ Branch 14 not taken.
✓ Branch 15 taken 13 times.
✓ Branch 17 taken 13 times.
✗ Branch 18 not taken.
|
13 | this%bias_init = initialiser_setup(buffer) |
| 294 | else | ||
| 295 |
2/4✗ Branch 0 not taken.
✓ Branch 1 taken 1 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 1 times.
|
1 | allocate(this%bias_init, source=bias_initialiser) |
| 296 | end if | ||
| 297 | |||
| 298 |
1/2✓ Branch 0 taken 14 times.
✗ Branch 1 not taken.
|
14 | if(present(verbose))then |
| 299 |
1/2✗ Branch 0 not taken.
✓ Branch 1 taken 14 times.
|
14 | if(abs(verbose).gt.0)then |
| 300 | write(*,'("GRAPH_NOP activation: ",A)') & | ||
| 301 | ✗ | trim(this%activation%name) | |
| 302 | end if | ||
| 303 | end if | ||
| 304 | |||
| 305 | 14 | end subroutine set_hyperparams_gno | |
| 306 | !############################################################################### | ||
| 307 | |||
| 308 | |||
| 309 | !############################################################################### | ||
| 310 |
1/2✓ Branch 0 taken 13 times.
✗ Branch 1 not taken.
|
13 | subroutine init_gno(this, input_shape, verbose) |
| 311 | !! Initialise the Graph Neural Operator layer | ||
| 312 | !! | ||
| 313 | !! input_shape(1) = num_inputs (F_in) | ||
| 314 | !! input_shape(2) = num_vertices (set to 0 if variable) | ||
| 315 | implicit none | ||
| 316 | |||
| 317 | ! Arguments | ||
| 318 | class(graph_nop_layer_type), intent(inout) :: this | ||
| 319 | !! Layer instance to initialise | ||
| 320 | integer, dimension(:), intent(in) :: input_shape | ||
| 321 | !! Input feature/vertex shape | ||
| 322 | integer, optional, intent(in) :: verbose | ||
| 323 | !! Verbosity level | ||
| 324 | |||
| 325 | ! Local variables | ||
| 326 | integer :: num_inputs, H, F_out, F_in, d, F | ||
| 327 | !! Effective input count and kernel dimensions | ||
| 328 | integer :: kernel_size, off_U, off_bu, off_V, off_bv | ||
| 329 | !! Packed-kernel size and section offsets | ||
| 330 | integer :: verbose_ = 0 | ||
| 331 | !! Effective verbosity level | ||
| 332 | |||
| 333 |
1/2✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
|
13 | if(present(verbose)) verbose_ = verbose |
| 334 | |||
| 335 | !--------------------------------------------------------------------------- | ||
| 336 | ! Set shapes | ||
| 337 | !--------------------------------------------------------------------------- | ||
| 338 |
4/8✓ Branch 0 taken 13 times.
✗ Branch 1 not taken.
✗ Branch 2 not taken.
✓ Branch 3 taken 13 times.
✗ Branch 5 not taken.
✓ Branch 6 taken 13 times.
✗ Branch 8 not taken.
✓ Branch 9 taken 13 times.
|
13 | if(.not.allocated(this%input_shape)) call this%set_shape(input_shape) |
| 339 | |||
| 340 |
1/2✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
|
13 | F_in = input_shape(1) |
| 341 | 13 | F_out = this%num_outputs | |
| 342 | 13 | d = this%coord_dim | |
| 343 | 13 | H = this%kernel_hidden | |
| 344 | 13 | F = F_out * F_in | |
| 345 | |||
| 346 | !--------------------------------------------------------------------------- | ||
| 347 | ! Set msgpass fields | ||
| 348 | !--------------------------------------------------------------------------- | ||
| 349 |
1/4✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 2 not taken.
✗ Branch 3 not taken.
|
13 | if(allocated(this%num_vertex_features)) deallocate(this%num_vertex_features) |
| 350 |
3/6✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 13 times.
|
13 | allocate(this%num_vertex_features(0:1)) |
| 351 |
2/4✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
|
13 | this%num_vertex_features(0) = F_in |
| 352 |
2/4✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
|
13 | this%num_vertex_features(1) = F_out |
| 353 | |||
| 354 |
1/4✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 2 not taken.
✗ Branch 3 not taken.
|
13 | if(allocated(this%num_edge_features)) deallocate(this%num_edge_features) |
| 355 |
9/16✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 13 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 13 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 13 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 13 times.
✗ Branch 18 not taken.
✓ Branch 19 taken 13 times.
✓ Branch 21 taken 26 times.
✓ Branch 22 taken 13 times.
|
39 | allocate(this%num_edge_features(0:1), source=0) |
| 356 | |||
| 357 | 13 | kernel_size = H * d + H + F * H + F | |
| 358 | |||
| 359 |
1/4✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 2 not taken.
✗ Branch 3 not taken.
|
13 | if(allocated(this%num_params_msg)) deallocate(this%num_params_msg) |
| 360 |
3/6✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 13 times.
|
13 | allocate(this%num_params_msg(1)) |
| 361 |
2/4✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
|
13 | this%num_params_msg(1) = kernel_size + F_out * F_in |
| 362 |
6/10✓ Branch 0 taken 11 times.
✓ Branch 1 taken 2 times.
✗ Branch 2 not taken.
✓ Branch 3 taken 11 times.
✗ Branch 5 not taken.
✓ Branch 6 taken 11 times.
✗ Branch 8 not taken.
✓ Branch 9 taken 11 times.
✗ Branch 11 not taken.
✓ Branch 12 taken 11 times.
|
13 | if(this%use_bias) this%num_params_msg(1) = this%num_params_msg(1) + F_out |
| 363 | 13 | this%num_params_readout = 0 | |
| 364 | |||
| 365 |
4/8✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 2 not taken.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
✗ Branch 5 not taken.
✓ Branch 6 taken 26 times.
✓ Branch 7 taken 13 times.
|
39 | this%output_shape = [this%num_outputs, 0] |
| 366 | 13 | this%num_params = this%get_num_params() | |
| 367 | |||
| 368 | !--------------------------------------------------------------------------- | ||
| 369 | ! Allocate learnable parameters | ||
| 370 | ! | ||
| 371 | ! params(1): packed kernel MLP [kernel_size, 1] | ||
| 372 | ! Layout: U [H*d] | b_u [H] | V [F*H] | b_v [F] | ||
| 373 | ! params(2): W [F_out*F_in, 1] - linear bypass weights | ||
| 374 | ! params(3): b [F_out, 1] - output bias (optional) | ||
| 375 | !--------------------------------------------------------------------------- | ||
| 376 |
1/4✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 2 not taken.
✗ Branch 3 not taken.
|
13 | if(allocated(this%weight_shape)) deallocate(this%weight_shape) |
| 377 |
1/4✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 2 not taken.
✗ Branch 3 not taken.
|
13 | if(allocated(this%params)) deallocate(this%params) |
| 378 |
2/2✓ Branch 0 taken 11 times.
✓ Branch 1 taken 2 times.
|
13 | if(this%use_bias)then |
| 379 |
1/4✗ Branch 0 not taken.
✓ Branch 1 taken 11 times.
✗ Branch 2 not taken.
✗ Branch 3 not taken.
|
11 | if(allocated(this%bias_shape)) deallocate(this%bias_shape) |
| 380 |
4/8✗ Branch 0 not taken.
✓ Branch 1 taken 11 times.
✗ Branch 2 not taken.
✗ Branch 3 not taken.
✓ Branch 4 taken 11 times.
✗ Branch 5 not taken.
✓ Branch 6 taken 11 times.
✓ Branch 7 taken 11 times.
|
22 | this%bias_shape = [ F_out ] |
| 381 |
3/6✗ Branch 0 not taken.
✓ Branch 1 taken 11 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 11 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 11 times.
|
11 | allocate(this%weight_shape(2, 3)) |
| 382 |
9/16✗ Branch 0 not taken.
✓ Branch 1 taken 11 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 11 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 11 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 11 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 11 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 11 times.
✗ Branch 18 not taken.
✓ Branch 19 taken 11 times.
✓ Branch 21 taken 22 times.
✓ Branch 22 taken 11 times.
|
33 | this%weight_shape(:,3) = [ F_out, 1 ] |
| 383 |
16/30✗ Branch 0 not taken.
✓ Branch 1 taken 11 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 11 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 11 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 11 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 11 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 11 times.
✗ Branch 18 not taken.
✓ Branch 19 taken 11 times.
✓ Branch 21 taken 33 times.
✓ Branch 22 taken 11 times.
✓ Branch 23 taken 33 times.
✗ Branch 24 not taken.
✗ Branch 25 not taken.
✓ Branch 26 taken 33 times.
✗ Branch 27 not taken.
✓ Branch 28 taken 33 times.
✗ Branch 29 not taken.
✓ Branch 30 taken 33 times.
✗ Branch 31 not taken.
✓ Branch 32 taken 33 times.
✗ Branch 33 not taken.
✓ Branch 34 taken 33 times.
✗ Branch 35 not taken.
✓ Branch 36 taken 33 times.
|
44 | allocate(this%params(3)) |
| 384 | else | ||
| 385 |
3/6✗ Branch 0 not taken.
✓ Branch 1 taken 2 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 2 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 2 times.
|
2 | allocate(this%weight_shape(2, 2)) |
| 386 |
16/30✗ Branch 0 not taken.
✓ Branch 1 taken 2 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 2 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 2 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 2 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 2 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 2 times.
✗ Branch 18 not taken.
✓ Branch 19 taken 2 times.
✓ Branch 21 taken 4 times.
✓ Branch 22 taken 2 times.
✓ Branch 23 taken 4 times.
✗ Branch 24 not taken.
✗ Branch 25 not taken.
✓ Branch 26 taken 4 times.
✗ Branch 27 not taken.
✓ Branch 28 taken 4 times.
✗ Branch 29 not taken.
✓ Branch 30 taken 4 times.
✗ Branch 31 not taken.
✓ Branch 32 taken 4 times.
✗ Branch 33 not taken.
✓ Branch 34 taken 4 times.
✗ Branch 35 not taken.
✓ Branch 36 taken 4 times.
|
6 | allocate(this%params(2)) |
| 387 | end if | ||
| 388 |
9/16✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 13 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 13 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 13 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 13 times.
✗ Branch 18 not taken.
✓ Branch 19 taken 13 times.
✓ Branch 21 taken 26 times.
✓ Branch 22 taken 13 times.
|
39 | this%weight_shape(:,1) = [ kernel_size, 1 ] |
| 389 |
9/16✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 13 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 13 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 13 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 13 times.
✗ Branch 18 not taken.
✓ Branch 19 taken 13 times.
✓ Branch 21 taken 26 times.
✓ Branch 22 taken 13 times.
|
39 | this%weight_shape(:,2) = [ F_out, F_in ] |
| 390 | |||
| 391 | ! params(1): packed kernel MLP params | ||
| 392 |
4/6✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
✓ Branch 6 taken 26 times.
✓ Branch 7 taken 13 times.
|
39 | call this%params(1)%allocate([kernel_size, 1]) |
| 393 |
2/4✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
|
13 | call this%params(1)%set_requires_grad(.true.) |
| 394 |
2/4✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
|
13 | this%params(1)%fix_pointer = .true. |
| 395 |
2/4✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
|
13 | this%params(1)%is_sample_dependent = .false. |
| 396 |
2/4✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
|
13 | this%params(1)%is_temporary = .false. |
| 397 | |||
| 398 | ! params(2): W [F_out x F_in] | ||
| 399 |
4/6✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
✓ Branch 6 taken 39 times.
✓ Branch 7 taken 13 times.
|
52 | call this%params(2)%allocate([F_out, F_in, 1]) |
| 400 |
2/4✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
|
13 | call this%params(2)%set_requires_grad(.true.) |
| 401 |
2/4✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
|
13 | this%params(2)%fix_pointer = .true. |
| 402 |
2/4✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
|
13 | this%params(2)%is_sample_dependent = .false. |
| 403 |
2/4✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
|
13 | this%params(2)%is_temporary = .false. |
| 404 | |||
| 405 |
2/2✓ Branch 0 taken 11 times.
✓ Branch 1 taken 2 times.
|
13 | if(this%use_bias)then |
| 406 | ! params(3): b [F_out] | ||
| 407 |
4/6✗ Branch 0 not taken.
✓ Branch 1 taken 11 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 11 times.
✓ Branch 6 taken 22 times.
✓ Branch 7 taken 11 times.
|
33 | call this%params(3)%allocate([F_out, 1]) |
| 408 |
2/4✗ Branch 0 not taken.
✓ Branch 1 taken 11 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 11 times.
|
11 | call this%params(3)%set_requires_grad(.true.) |
| 409 |
2/4✗ Branch 0 not taken.
✓ Branch 1 taken 11 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 11 times.
|
11 | this%params(3)%fix_pointer = .true. |
| 410 |
2/4✗ Branch 0 not taken.
✓ Branch 1 taken 11 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 11 times.
|
11 | this%params(3)%is_sample_dependent = .false. |
| 411 |
2/4✗ Branch 0 not taken.
✓ Branch 1 taken 11 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 11 times.
|
11 | this%params(3)%is_temporary = .false. |
| 412 | end if | ||
| 413 | |||
| 414 | |||
| 415 | !--------------------------------------------------------------------------- | ||
| 416 | ! Initialise learnable parameters | ||
| 417 | !--------------------------------------------------------------------------- | ||
| 418 | 13 | off_U = 0 | |
| 419 | 13 | off_bu = H * d | |
| 420 | 13 | off_V = off_bu + H | |
| 421 | 13 | off_bv = off_V + F * H | |
| 422 | |||
| 423 | ! U [H x d] — kernel first-layer weights | ||
| 424 | call this%kernel_init%initialise( & | ||
| 425 | 130 | this%params(1)%val(off_U+1:off_bu, 1), & | |
| 426 | fan_in = d, fan_out = H, & | ||
| 427 | spacing = [ H ] & | ||
| 428 |
12/22✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 13 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 13 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 13 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 13 times.
✗ Branch 18 not taken.
✓ Branch 19 taken 13 times.
✗ Branch 21 not taken.
✓ Branch 22 taken 13 times.
✗ Branch 24 not taken.
✓ Branch 25 taken 13 times.
✗ Branch 27 not taken.
✓ Branch 28 taken 13 times.
✓ Branch 30 taken 13 times.
✓ Branch 31 taken 13 times.
|
26 | ) |
| 429 | ! b_u [H] — kernel first-layer bias | ||
| 430 | call this%bias_init%initialise( & | ||
| 431 | 130 | this%params(1)%val(off_bu+1:off_V, 1), & | |
| 432 | fan_in = d, fan_out = H & | ||
| 433 |
10/20✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 13 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 13 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 13 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 13 times.
✗ Branch 18 not taken.
✓ Branch 19 taken 13 times.
✗ Branch 21 not taken.
✓ Branch 22 taken 13 times.
✗ Branch 24 not taken.
✓ Branch 25 taken 13 times.
✗ Branch 27 not taken.
✓ Branch 28 taken 13 times.
|
13 | ) |
| 434 | ! V [F x H] — kernel second-layer weights | ||
| 435 | call this%kernel_init%initialise( & | ||
| 436 | 130 | this%params(1)%val(off_V+1:off_bv, 1), & | |
| 437 | fan_in = H, fan_out = F, & | ||
| 438 | spacing = [ F ] & | ||
| 439 |
12/22✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 13 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 13 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 13 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 13 times.
✗ Branch 18 not taken.
✓ Branch 19 taken 13 times.
✗ Branch 21 not taken.
✓ Branch 22 taken 13 times.
✗ Branch 24 not taken.
✓ Branch 25 taken 13 times.
✗ Branch 27 not taken.
✓ Branch 28 taken 13 times.
✓ Branch 30 taken 13 times.
✓ Branch 31 taken 13 times.
|
26 | ) |
| 440 | ! b_v [F] — kernel second-layer bias | ||
| 441 | call this%bias_init%initialise( & | ||
| 442 | 130 | this%params(1)%val(off_bv+1:, 1), & | |
| 443 | fan_in = H, fan_out = F & | ||
| 444 |
10/20✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 13 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 13 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 13 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 13 times.
✗ Branch 18 not taken.
✓ Branch 19 taken 13 times.
✗ Branch 21 not taken.
✓ Branch 22 taken 13 times.
✗ Branch 24 not taken.
✓ Branch 25 taken 13 times.
✗ Branch 27 not taken.
✓ Branch 28 taken 13 times.
|
13 | ) |
| 445 | ! W [F_out x F_in] — linear bypass | ||
| 446 | 13 | num_inputs = F_in | |
| 447 |
2/2✓ Branch 0 taken 11 times.
✓ Branch 1 taken 2 times.
|
13 | if(this%use_bias) num_inputs = F_in + 1 |
| 448 | call this%kernel_init%initialise( & | ||
| 449 | 130 | this%params(2)%val(:,1), & | |
| 450 | fan_in = num_inputs, fan_out = F_out, & | ||
| 451 | spacing = [ F_out ] & | ||
| 452 |
12/22✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 13 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 13 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 13 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 13 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 13 times.
✗ Branch 18 not taken.
✓ Branch 19 taken 13 times.
✗ Branch 21 not taken.
✓ Branch 22 taken 13 times.
✗ Branch 24 not taken.
✓ Branch 25 taken 13 times.
✗ Branch 27 not taken.
✓ Branch 28 taken 13 times.
✓ Branch 30 taken 13 times.
✓ Branch 31 taken 13 times.
|
26 | ) |
| 453 |
2/2✓ Branch 0 taken 11 times.
✓ Branch 1 taken 2 times.
|
13 | if(this%use_bias)then |
| 454 | call this%bias_init%initialise( & | ||
| 455 | 110 | this%params(3)%val(:,1), & | |
| 456 | fan_in = num_inputs, fan_out = F_out & | ||
| 457 |
10/20✗ Branch 0 not taken.
✓ Branch 1 taken 11 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 11 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 11 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 11 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 11 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 11 times.
✗ Branch 18 not taken.
✓ Branch 19 taken 11 times.
✗ Branch 21 not taken.
✓ Branch 22 taken 11 times.
✗ Branch 24 not taken.
✓ Branch 25 taken 11 times.
✗ Branch 27 not taken.
✓ Branch 28 taken 11 times.
|
11 | ) |
| 458 | end if | ||
| 459 | |||
| 460 | |||
| 461 | !--------------------------------------------------------------------------- | ||
| 462 | ! Allocate output arrays | ||
| 463 | !--------------------------------------------------------------------------- | ||
| 464 |
1/6✗ Branch 0 not taken.
✓ Branch 1 taken 13 times.
✗ Branch 2 not taken.
✗ Branch 3 not taken.
✗ Branch 5 not taken.
✗ Branch 6 not taken.
|
13 | if(allocated(this%output)) deallocate(this%output) |
| 465 | |||
| 466 | 13 | end subroutine init_gno | |
| 467 | !############################################################################### | ||
| 468 | |||
| 469 | |||
| 470 | !############################################################################### | ||
| 471 | 1 | subroutine print_to_unit_gno(this, unit) | |
| 472 | !! Print graph neural operator settings and parameters to a unit | ||
| 473 | use coreutils, only: to_upper | ||
| 474 | implicit none | ||
| 475 | |||
| 476 | ! Arguments | ||
| 477 | class(graph_nop_layer_type), intent(in) :: this | ||
| 478 | !! Layer instance to print | ||
| 479 | integer, intent(in) :: unit | ||
| 480 | !! Output unit number | ||
| 481 | |||
| 482 | ! Local variables | ||
| 483 | integer :: p | ||
| 484 | !! Parameter block index | ||
| 485 | |||
| 486 |
2/4✗ Branch 1 not taken.
✓ Branch 2 taken 1 times.
✗ Branch 4 not taken.
✓ Branch 5 taken 1 times.
|
1 | write(unit,'(3X,"NUM_INPUTS = ",I0)') this%num_vertex_features(0) |
| 487 | 1 | write(unit,'(3X,"NUM_OUTPUTS = ",I0)') this%num_outputs | |
| 488 | 1 | write(unit,'(3X,"COORD_DIM = ",I0)') this%coord_dim | |
| 489 | 1 | write(unit,'(3X,"KERNEL_HIDDEN = ",I0)') this%kernel_hidden | |
| 490 | 1 | write(unit,'(3X,"USE_BIAS = ",L1)') this%use_bias | |
| 491 |
1/2✓ Branch 0 taken 1 times.
✗ Branch 1 not taken.
|
1 | if(this%activation%name .ne. 'none')then |
| 492 | 1 | call this%activation%print_to_unit(unit) | |
| 493 | end if | ||
| 494 | |||
| 495 | 1 | write(unit,'("WEIGHTS")') | |
| 496 |
2/2✓ Branch 0 taken 3 times.
✓ Branch 1 taken 1 times.
|
4 | do p = 1, size(this%params) |
| 497 |
10/18✗ Branch 1 not taken.
✓ Branch 2 taken 3 times.
✗ Branch 4 not taken.
✓ Branch 5 taken 3 times.
✗ Branch 7 not taken.
✓ Branch 8 taken 3 times.
✗ Branch 10 not taken.
✓ Branch 11 taken 3 times.
✗ Branch 13 not taken.
✓ Branch 14 taken 3 times.
✗ Branch 16 not taken.
✓ Branch 17 taken 3 times.
✗ Branch 19 not taken.
✓ Branch 20 taken 3 times.
✗ Branch 22 not taken.
✓ Branch 23 taken 3 times.
✓ Branch 25 taken 102 times.
✓ Branch 26 taken 3 times.
|
106 | write(unit,'(5(E16.8E2))') this%params(p)%val(:,1) |
| 498 | end do | ||
| 499 | 1 | write(unit,'("END WEIGHTS")') | |
| 500 | |||
| 501 | 1 | end subroutine print_to_unit_gno | |
| 502 | !############################################################################### | ||
| 503 | |||
| 504 | |||
| 505 | !############################################################################### | ||
| 506 | 1 | subroutine read_gno(this, unit, verbose) | |
| 507 | use athena__tools_infile, only: assign_val, move | ||
| 508 | use coreutils, only: to_lower, to_upper, icount | ||
| 509 | use athena__activation, only: read_activation | ||
| 510 | use athena__initialiser, only: initialiser_setup | ||
| 511 | implicit none | ||
| 512 | |||
| 513 | ! Arguments | ||
| 514 | class(graph_nop_layer_type), intent(inout) :: this | ||
| 515 | !! Layer instance to populate from file data | ||
| 516 | integer, intent(in) :: unit | ||
| 517 | !! Input unit number | ||
| 518 | integer, optional, intent(in) :: verbose | ||
| 519 | !! Verbosity level | ||
| 520 | |||
| 521 | ! Local variables | ||
| 522 | integer :: stat, verbose_ = 0 | ||
| 523 | !! I/O status and effective verbosity level | ||
| 524 | integer :: j, k, c, itmp1, iline | ||
| 525 | !! Loop counters and parser scratch integers | ||
| 526 | integer :: num_inputs, num_outputs, coord_dim, kernel_hidden | ||
| 527 | !! Parsed layer dimensions | ||
| 528 | logical :: use_bias = .true. | ||
| 529 | !! Parsed bias flag | ||
| 530 | character(14) :: kernel_initialiser_name='', bias_initialiser_name='' | ||
| 531 | !! Parsed initialiser names | ||
| 532 | 3 | class(base_actv_type), allocatable :: activation | |
| 533 | !! Parsed activation object | ||
| 534 | 5 | class(base_init_type), allocatable :: kernel_initialiser, bias_initialiser | |
| 535 | !! Parsed initialiser objects | ||
| 536 | character(256) :: buffer, tag, err_msg | ||
| 537 | !! Input buffer, parsed tag and formatted error message | ||
| 538 | 1 | real(real32), allocatable, dimension(:) :: data_list | |
| 539 | !! Temporary storage for flattened parameter blocks | ||
| 540 | integer :: param_line, final_line, num_vals, p | ||
| 541 | !! Weights-section line markers, current block size and parameter index | ||
| 542 | |||
| 543 |
1/2✓ Branch 0 taken 1 times.
✗ Branch 1 not taken.
|
1 | if(present(verbose)) verbose_ = verbose |
| 544 | |||
| 545 | 1 | iline = 0 | |
| 546 | 1 | param_line = 0 | |
| 547 | 1 | final_line = 0 | |
| 548 | 30 | tag_loop: do | |
| 549 | 31 | read(unit,'(A)',iostat=stat) buffer | |
| 550 |
1/2✗ Branch 0 not taken.
✓ Branch 1 taken 31 times.
|
31 | if(stat.ne.0)then |
| 551 | write(err_msg, & | ||
| 552 | '("file encountered error (EoF?) before END ",A)') & | ||
| 553 | ✗ | to_upper(this%name) | |
| 554 | ✗ | call stop_program(err_msg) | |
| 555 | ✗ | return | |
| 556 | end if | ||
| 557 |
2/4✓ Branch 2 taken 31 times.
✗ Branch 3 not taken.
✗ Branch 4 not taken.
✓ Branch 5 taken 31 times.
|
31 | if(trim(adjustl(buffer)).eq."") cycle tag_loop |
| 558 | |||
| 559 |
4/6✓ Branch 3 taken 31 times.
✗ Branch 4 not taken.
✓ Branch 6 taken 31 times.
✗ Branch 7 not taken.
✓ Branch 8 taken 1 times.
✓ Branch 9 taken 30 times.
|
62 | if(trim(adjustl(buffer)).eq."END "//to_upper(trim(this%name)))then |
| 560 | 1 | final_line = iline | |
| 561 | 1 | backspace(unit) | |
| 562 | 31 | exit tag_loop | |
| 563 | end if | ||
| 564 | 30 | iline = iline + 1 | |
| 565 | |||
| 566 |
2/4✓ Branch 2 taken 30 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 30 times.
✗ Branch 5 not taken.
|
30 | tag = trim(adjustl(buffer)) |
| 567 |
6/10✓ Branch 0 taken 5 times.
✓ Branch 1 taken 25 times.
✓ Branch 2 taken 5 times.
✗ Branch 3 not taken.
✗ Branch 4 not taken.
✓ Branch 5 taken 5 times.
✓ Branch 8 taken 5 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 5 times.
✗ Branch 11 not taken.
|
30 | if(scan(buffer,"=").ne.0) tag = trim(tag(:scan(tag,"=")-1)) |
| 568 | |||
| 569 | 60 | select case(trim(tag)) | |
| 570 | case("NUM_INPUTS") | ||
| 571 | 2 | call assign_val(buffer, num_inputs, itmp1) | |
| 572 | case("NUM_OUTPUTS") | ||
| 573 | 2 | call assign_val(buffer, num_outputs, itmp1) | |
| 574 | case("COORD_DIM") | ||
| 575 | 2 | call assign_val(buffer, coord_dim, itmp1) | |
| 576 | case("KERNEL_HIDDEN") | ||
| 577 | 2 | call assign_val(buffer, kernel_hidden, itmp1) | |
| 578 | case("USE_BIAS") | ||
| 579 | 2 | call assign_val(buffer, use_bias, itmp1) | |
| 580 | case("ACTIVATION") | ||
| 581 | 1 | iline = iline - 1 | |
| 582 | 1 | backspace(unit) | |
| 583 |
5/14✗ Branch 0 not taken.
✓ Branch 1 taken 1 times.
✗ Branch 2 not taken.
✗ Branch 3 not taken.
✓ Branch 6 taken 1 times.
✗ Branch 7 not taken.
✗ Branch 8 not taken.
✓ Branch 9 taken 1 times.
✗ Branch 11 not taken.
✗ Branch 12 not taken.
✗ Branch 14 not taken.
✓ Branch 15 taken 1 times.
✓ Branch 17 taken 1 times.
✗ Branch 18 not taken.
|
1 | activation = read_activation(unit, iline) |
| 584 | case("KERNEL_INITIALISER", "KERNEL_INIT", "KERNEL_INITIALIZER") | ||
| 585 | ✗ | call assign_val(buffer, kernel_initialiser_name, itmp1) | |
| 586 | case("BIAS_INITIALISER", "BIAS_INIT", "BIAS_INITIALIZER") | ||
| 587 | ✗ | call assign_val(buffer, bias_initialiser_name, itmp1) | |
| 588 | case("WEIGHTS") | ||
| 589 | 1 | kernel_initialiser_name = 'zeros' | |
| 590 | 1 | bias_initialiser_name = 'zeros' | |
| 591 | 1 | param_line = iline | |
| 592 | case default | ||
| 593 |
3/4✓ Branch 2 taken 23 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 22 times.
✓ Branch 5 taken 1 times.
|
46 | if(scan(to_lower(trim(adjustl(buffer))),& |
| 594 | 'abcdfghijklmnopqrstuvwxyz').eq.0)then | ||
| 595 | 23 | cycle tag_loop | |
| 596 |
1/2✓ Branch 0 taken 1 times.
✗ Branch 1 not taken.
|
1 | elseif(tag(:3).eq.'END')then |
| 597 | 23 | cycle tag_loop | |
| 598 | end if | ||
| 599 | write(err_msg,'("Unrecognised line in input file: ",A)') & | ||
| 600 | ✗ | trim(adjustl(buffer)) | |
| 601 | ✗ | call stop_program(err_msg) | |
| 602 |
9/12✓ Branch 0 taken 30 times.
✗ Branch 1 not taken.
✓ Branch 2 taken 1 times.
✓ Branch 3 taken 1 times.
✓ Branch 4 taken 1 times.
✓ Branch 5 taken 1 times.
✓ Branch 6 taken 1 times.
✓ Branch 7 taken 1 times.
✗ Branch 8 not taken.
✗ Branch 9 not taken.
✓ Branch 10 taken 1 times.
✓ Branch 11 taken 23 times.
|
60 | return |
| 603 | end select | ||
| 604 | end do tag_loop | ||
| 605 |
5/14✗ Branch 0 not taken.
✓ Branch 1 taken 1 times.
✗ Branch 2 not taken.
✗ Branch 3 not taken.
✓ Branch 6 taken 1 times.
✗ Branch 7 not taken.
✗ Branch 8 not taken.
✓ Branch 9 taken 1 times.
✗ Branch 11 not taken.
✗ Branch 12 not taken.
✗ Branch 14 not taken.
✓ Branch 15 taken 1 times.
✓ Branch 17 taken 1 times.
✗ Branch 18 not taken.
|
1 | kernel_initialiser = initialiser_setup(kernel_initialiser_name) |
| 606 |
5/14✗ Branch 0 not taken.
✓ Branch 1 taken 1 times.
✗ Branch 2 not taken.
✗ Branch 3 not taken.
✓ Branch 6 taken 1 times.
✗ Branch 7 not taken.
✗ Branch 8 not taken.
✓ Branch 9 taken 1 times.
✗ Branch 11 not taken.
✗ Branch 12 not taken.
✗ Branch 14 not taken.
✓ Branch 15 taken 1 times.
✓ Branch 17 taken 1 times.
✗ Branch 18 not taken.
|
1 | bias_initialiser = initialiser_setup(bias_initialiser_name) |
| 607 | |||
| 608 | call this%set_hyperparams( & | ||
| 609 | num_outputs = num_outputs, & | ||
| 610 | coord_dim = coord_dim, & | ||
| 611 | kernel_hidden = kernel_hidden, & | ||
| 612 | use_bias = use_bias, & | ||
| 613 | activation = activation, & | ||
| 614 | kernel_initialiser = kernel_initialiser, & | ||
| 615 | bias_initialiser = bias_initialiser, & | ||
| 616 | verbose = verbose_ & | ||
| 617 | 1 | ) | |
| 618 |
2/2✓ Branch 0 taken 2 times.
✓ Branch 1 taken 1 times.
|
3 | call this%init(input_shape=[num_inputs, 0]) |
| 619 | |||
| 620 | |||
| 621 | ! Read weights | ||
| 622 | !--------------------------------------------------------------------------- | ||
| 623 |
1/2✗ Branch 0 not taken.
✓ Branch 1 taken 1 times.
|
1 | if(param_line.eq.0)then |
| 624 | ✗ | write(0,*) "WARNING: WEIGHTS card in GRAPH_NOP not found" | |
| 625 | else | ||
| 626 | 1 | call move(unit, param_line - iline, iostat=stat) | |
| 627 | |||
| 628 |
2/2✓ Branch 0 taken 3 times.
✓ Branch 1 taken 1 times.
|
4 | do p = 1, size(this%params) |
| 629 |
10/20✗ Branch 0 not taken.
✓ Branch 1 taken 3 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 3 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 3 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 3 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 3 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 3 times.
✗ Branch 18 not taken.
✓ Branch 19 taken 3 times.
✗ Branch 21 not taken.
✓ Branch 22 taken 3 times.
✗ Branch 24 not taken.
✓ Branch 25 taken 3 times.
✗ Branch 27 not taken.
✓ Branch 28 taken 3 times.
|
3 | num_vals = size(this%params(p)%val(:,1)) |
| 630 |
7/14✓ Branch 0 taken 3 times.
✗ Branch 1 not taken.
✗ Branch 2 not taken.
✓ Branch 3 taken 3 times.
✗ Branch 4 not taken.
✓ Branch 5 taken 3 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 3 times.
✗ Branch 8 not taken.
✓ Branch 9 taken 3 times.
✗ Branch 11 not taken.
✓ Branch 12 taken 3 times.
✗ Branch 14 not taken.
✓ Branch 15 taken 3 times.
|
3 | allocate(data_list(num_vals), source=0._real32) |
| 631 | 3 | c = 1 | |
| 632 |
2/2✓ Branch 0 taken 3 times.
✓ Branch 1 taken 22 times.
|
25 | do while(c .le. num_vals) |
| 633 | 22 | read(unit,'(A)',iostat=stat) buffer | |
| 634 |
1/2✗ Branch 0 not taken.
✓ Branch 1 taken 22 times.
|
22 | if(stat.ne.0) exit |
| 635 | 22 | k = icount(buffer) | |
| 636 |
5/8✗ Branch 1 not taken.
✓ Branch 2 taken 124 times.
✓ Branch 3 taken 102 times.
✓ Branch 4 taken 22 times.
✗ Branch 5 not taken.
✓ Branch 6 taken 102 times.
✗ Branch 8 not taken.
✓ Branch 9 taken 102 times.
|
124 | read(buffer,*,iostat=stat) (data_list(j), j=c, c+k-1) |
| 637 | 22 | c = c + k | |
| 638 | end do | ||
| 639 |
15/28✗ Branch 0 not taken.
✓ Branch 1 taken 3 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 3 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 3 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 3 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 3 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 3 times.
✗ Branch 18 not taken.
✓ Branch 19 taken 3 times.
✗ Branch 21 not taken.
✓ Branch 22 taken 3 times.
✗ Branch 24 not taken.
✓ Branch 25 taken 3 times.
✗ Branch 27 not taken.
✓ Branch 28 taken 3 times.
✗ Branch 30 not taken.
✓ Branch 31 taken 3 times.
✗ Branch 33 not taken.
✓ Branch 34 taken 3 times.
✗ Branch 36 not taken.
✓ Branch 37 taken 3 times.
✓ Branch 39 taken 102 times.
✓ Branch 40 taken 3 times.
|
105 | this%params(p)%val(:,1) = data_list |
| 640 |
1/2✗ Branch 0 not taken.
✓ Branch 1 taken 3 times.
|
4 | deallocate(data_list) |
| 641 | end do | ||
| 642 | |||
| 643 | 1 | read(unit,'(A)') buffer | |
| 644 |
2/4✓ Branch 2 taken 1 times.
✗ Branch 3 not taken.
✗ Branch 4 not taken.
✓ Branch 5 taken 1 times.
|
1 | if(trim(adjustl(buffer)).ne."END WEIGHTS")then |
| 645 | ✗ | call stop_program("END WEIGHTS not where expected") | |
| 646 | ✗ | return | |
| 647 | end if | ||
| 648 | end if | ||
| 649 | |||
| 650 | 1 | call move(unit, final_line - iline, iostat=stat) | |
| 651 | 1 | read(unit,'(A)') buffer | |
| 652 |
3/6✓ Branch 3 taken 1 times.
✗ Branch 4 not taken.
✓ Branch 6 taken 1 times.
✗ Branch 7 not taken.
✗ Branch 8 not taken.
✓ Branch 9 taken 1 times.
|
2 | if(trim(adjustl(buffer)).ne."END "//to_upper(trim(this%name)))then |
| 653 | write(err_msg,'("END ",A," not where expected")') & | ||
| 654 | ✗ | to_upper(this%name) | |
| 655 | ✗ | call stop_program(err_msg) | |
| 656 | 1 | return | |
| 657 | end if | ||
| 658 | |||
| 659 |
7/14✓ Branch 0 taken 1 times.
✗ Branch 1 not taken.
✗ Branch 2 not taken.
✓ Branch 3 taken 1 times.
✗ Branch 5 not taken.
✓ Branch 6 taken 1 times.
✓ Branch 7 taken 1 times.
✗ Branch 8 not taken.
✗ Branch 9 not taken.
✓ Branch 10 taken 1 times.
✓ Branch 12 taken 1 times.
✗ Branch 13 not taken.
✗ Branch 14 not taken.
✓ Branch 15 taken 1 times.
|
1 | end subroutine read_gno |
| 660 | !############################################################################### | ||
| 661 | |||
| 662 | |||
| 663 | !############################################################################### | ||
| 664 | 1 | function read_graph_nop_layer(unit, verbose) result(layer) | |
| 665 | !! Read a graph NOP layer from file and return | ||
| 666 | implicit none | ||
| 667 | |||
| 668 | ! Arguments | ||
| 669 | integer, intent(in) :: unit | ||
| 670 | !! Input unit number | ||
| 671 | integer, optional, intent(in) :: verbose | ||
| 672 | !! Verbosity level | ||
| 673 | class(base_layer_type), allocatable :: layer | ||
| 674 | !! Allocated base-layer instance containing the result | ||
| 675 | |||
| 676 | ! Local variables | ||
| 677 | integer :: verbose_ = 0 | ||
| 678 | !! Effective verbosity level | ||
| 679 | |||
| 680 |
1/2✗ Branch 0 not taken.
✓ Branch 1 taken 1 times.
|
1 | if(present(verbose)) verbose_ = verbose |
| 681 | ✗ | allocate(layer, source=graph_nop_layer_type( & | |
| 682 |
24/84✗ Branch 1 not taken.
✓ Branch 2 taken 1 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 1 times.
✓ Branch 6 taken 1 times.
✗ Branch 7 not taken.
✗ Branch 8 not taken.
✓ Branch 9 taken 1 times.
✗ Branch 10 not taken.
✗ Branch 11 not taken.
✗ Branch 12 not taken.
✗ Branch 13 not taken.
✗ Branch 14 not taken.
✗ Branch 15 not taken.
✗ Branch 16 not taken.
✗ Branch 17 not taken.
✗ Branch 18 not taken.
✗ Branch 19 not taken.
✗ Branch 20 not taken.
✗ Branch 21 not taken.
✗ Branch 22 not taken.
✗ Branch 23 not taken.
✗ Branch 24 not taken.
✗ Branch 25 not taken.
✗ Branch 26 not taken.
✗ Branch 27 not taken.
✗ Branch 28 not taken.
✗ Branch 29 not taken.
✗ Branch 30 not taken.
✗ Branch 31 not taken.
✗ Branch 32 not taken.
✗ Branch 33 not taken.
✗ Branch 34 not taken.
✗ Branch 35 not taken.
✗ Branch 36 not taken.
✗ Branch 37 not taken.
✗ Branch 38 not taken.
✗ Branch 39 not taken.
✗ Branch 40 not taken.
✗ Branch 41 not taken.
✗ Branch 42 not taken.
✗ Branch 43 not taken.
✗ Branch 44 not taken.
✗ Branch 45 not taken.
✗ Branch 46 not taken.
✓ Branch 47 taken 1 times.
✗ Branch 49 not taken.
✓ Branch 50 taken 1 times.
✗ Branch 51 not taken.
✓ Branch 52 taken 1 times.
✗ Branch 53 not taken.
✓ Branch 54 taken 1 times.
✗ Branch 55 not taken.
✓ Branch 56 taken 1 times.
✗ Branch 57 not taken.
✓ Branch 58 taken 1 times.
✗ Branch 59 not taken.
✓ Branch 60 taken 1 times.
✗ Branch 62 not taken.
✓ Branch 63 taken 1 times.
✓ Branch 64 taken 1 times.
✗ Branch 65 not taken.
✗ Branch 66 not taken.
✓ Branch 67 taken 1 times.
✓ Branch 69 taken 1 times.
✗ Branch 70 not taken.
✓ Branch 71 taken 1 times.
✗ Branch 72 not taken.
✗ Branch 73 not taken.
✓ Branch 74 taken 1 times.
✓ Branch 76 taken 1 times.
✗ Branch 77 not taken.
✓ Branch 78 taken 1 times.
✗ Branch 79 not taken.
✗ Branch 80 not taken.
✓ Branch 81 taken 1 times.
✓ Branch 83 taken 1 times.
✗ Branch 84 not taken.
✗ Branch 85 not taken.
✓ Branch 86 taken 1 times.
✗ Branch 87 not taken.
✓ Branch 88 taken 1 times.
✗ Branch 89 not taken.
✓ Branch 90 taken 1 times.
|
2 | num_outputs=0, coord_dim=1)) |
| 683 | 1 | call layer%read(unit, verbose=verbose_) | |
| 684 | |||
| 685 | 2 | end function read_graph_nop_layer | |
| 686 | !############################################################################### | ||
| 687 | |||
| 688 | |||
| 689 | !############################################################################### | ||
| 690 |
1/2✓ Branch 0 taken 5 times.
✗ Branch 1 not taken.
|
5 | subroutine update_message_gno(this, input) |
| 691 | !! Update message for the Graph Neural Operator layer | ||
| 692 | !! | ||
| 693 | !! Builds a differentiable computation graph through the diffstruc | ||
| 694 | !! autodiff framework: | ||
| 695 | !! | ||
| 696 | !! input(1,s) : node features [F_in x num_vertices] | ||
| 697 | !! input(2,s) : edge geometry / relative coords [coord_dim x num_edges] | ||
| 698 | !! | ||
| 699 | !! Pointer chain per sample s: | ||
| 700 | !! 1. edge_kernels = gno_kernel_eval(coords, kernel_params, adj) | ||
| 701 | !! 2. agg = gno_aggregate(features, edge_kernels, adj) | ||
| 702 | !! 3. bypass = matmul(W, features) | ||
| 703 | !! 4. z = agg + bypass | ||
| 704 | !! 5. z = add_bias(z, b) (if use_bias) | ||
| 705 | !! 6. output = activation(z) | ||
| 706 | implicit none | ||
| 707 | |||
| 708 | ! Arguments | ||
| 709 | class(graph_nop_layer_type), intent(inout), target :: this | ||
| 710 | !! Layer instance to execute | ||
| 711 | class(array_type), dimension(:,:), intent(in), target :: input | ||
| 712 | !! Input node-feature and edge-feature tensors | ||
| 713 | |||
| 714 | ! Local variables | ||
| 715 | integer :: s, F_in, F_out | ||
| 716 | !! Sample index and input/output feature counts | ||
| 717 | type(array_type), pointer :: ptr1, ptr2, ptr3, ptr4 | ||
| 718 | !! Intermediate kernel, aggregate, bypass and combined tensors | ||
| 719 | |||
| 720 |
2/4✗ Branch 0 not taken.
✓ Branch 1 taken 5 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 5 times.
|
5 | F_in = this%num_vertex_features(0) |
| 721 |
2/4✗ Branch 0 not taken.
✓ Branch 1 taken 5 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 5 times.
|
5 | F_out = this%num_vertex_features(1) |
| 722 | |||
| 723 | ! Allocate output array | ||
| 724 |
7/14✗ Branch 0 not taken.
✓ Branch 1 taken 5 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 5 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 5 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 5 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 5 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 5 times.
✗ Branch 18 not taken.
✓ Branch 19 taken 5 times.
|
5 | if(size(input, 1) .lt. 2)then |
| 725 | call stop_program( & | ||
| 726 | 'graph_nop layer expects vertex and edge feature inputs' & | ||
| 727 | ✗ | ) | |
| 728 | ✗ | return | |
| 729 | end if | ||
| 730 | |||
| 731 |
2/2✓ Branch 0 taken 1 times.
✓ Branch 1 taken 4 times.
|
5 | if(allocated(this%output))then |
| 732 |
12/22✗ Branch 0 not taken.
✓ Branch 1 taken 1 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 1 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 1 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 1 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 1 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 1 times.
✓ Branch 18 taken 2 times.
✓ Branch 19 taken 1 times.
✓ Branch 20 taken 2 times.
✗ Branch 21 not taken.
✗ Branch 22 not taken.
✓ Branch 23 taken 2 times.
✗ Branch 25 not taken.
✓ Branch 26 taken 2 times.
✗ Branch 27 not taken.
✓ Branch 28 taken 1 times.
|
3 | if(any(shape(this%output).ne.[2, size(input,2)]))then |
| 733 | ✗ | deallocate(this%output) | |
| 734 | ✗ | allocate(this%output(2, size(input,2))) | |
| 735 | end if | ||
| 736 | else | ||
| 737 |
25/46✗ Branch 0 not taken.
✓ Branch 1 taken 4 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 4 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 4 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 4 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 4 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 4 times.
✓ Branch 18 taken 4 times.
✗ Branch 19 not taken.
✗ Branch 20 not taken.
✓ Branch 21 taken 4 times.
✗ Branch 22 not taken.
✓ Branch 23 taken 4 times.
✗ Branch 24 not taken.
✓ Branch 25 taken 4 times.
✗ Branch 26 not taken.
✓ Branch 27 taken 4 times.
✗ Branch 29 not taken.
✓ Branch 30 taken 4 times.
✗ Branch 32 not taken.
✓ Branch 33 taken 4 times.
✗ Branch 35 not taken.
✓ Branch 36 taken 4 times.
✗ Branch 38 not taken.
✓ Branch 39 taken 4 times.
✗ Branch 41 not taken.
✓ Branch 42 taken 4 times.
✗ Branch 44 not taken.
✓ Branch 45 taken 4 times.
✗ Branch 47 not taken.
✓ Branch 48 taken 4 times.
✗ Branch 50 not taken.
✓ Branch 51 taken 4 times.
✗ Branch 53 not taken.
✓ Branch 54 taken 4 times.
✗ Branch 56 not taken.
✓ Branch 57 taken 4 times.
✓ Branch 59 taken 4 times.
✓ Branch 60 taken 4 times.
✓ Branch 61 taken 8 times.
✓ Branch 62 taken 4 times.
|
16 | allocate(this%output(2, size(input,2))) |
| 738 | end if | ||
| 739 | |||
| 740 |
8/14✗ Branch 0 not taken.
✓ Branch 1 taken 5 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 5 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 5 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 5 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 5 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 5 times.
✓ Branch 18 taken 5 times.
✓ Branch 19 taken 5 times.
|
10 | do s = 1, size(input, 2) |
| 741 | |||
| 742 | ! Step 1: Evaluate kernel MLP on every edge | ||
| 743 | ptr1 => gno_kernel_eval( & | ||
| 744 | ✗ | input(2,s), & ! edge features [d, num_edges] | |
| 745 | 10 | this%params(1), & ! packed kernel params | |
| 746 | 10 | this%graph(s)%adj_ia, & | |
| 747 | 10 | this%graph(s)%adj_ja, & | |
| 748 | this%coord_dim, this%kernel_hidden, F_in, F_out & | ||
| 749 |
9/18✗ Branch 0 not taken.
✓ Branch 1 taken 5 times.
✗ Branch 2 not taken.
✓ Branch 3 taken 5 times.
✗ Branch 4 not taken.
✓ Branch 5 taken 5 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 5 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 5 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 5 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 5 times.
✗ Branch 18 not taken.
✓ Branch 19 taken 5 times.
✗ Branch 21 not taken.
✓ Branch 22 taken 5 times.
|
5 | ) |
| 750 | |||
| 751 | ! Step 2: Aggregate neighbour messages using per-edge kernels | ||
| 752 | ptr2 => gno_aggregate( & | ||
| 753 | ✗ | input(1,s), & ! features [F_in, num_v] | |
| 754 | ptr1, & ! edge kernels [F*F_in, num_edges] | ||
| 755 | 10 | this%graph(s)%adj_ia, & | |
| 756 | 10 | this%graph(s)%adj_ja, & | |
| 757 | F_in, F_out & | ||
| 758 |
7/14✗ Branch 0 not taken.
✓ Branch 1 taken 5 times.
✗ Branch 2 not taken.
✓ Branch 3 taken 5 times.
✗ Branch 4 not taken.
✓ Branch 5 taken 5 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 5 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 5 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 5 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 5 times.
|
5 | ) |
| 759 | |||
| 760 | ! Step 3: Linear bypass — W @ features | ||
| 761 |
5/10✗ Branch 0 not taken.
✓ Branch 1 taken 5 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 5 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 5 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 5 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 5 times.
|
5 | ptr3 => matmul(this%params(2), input(1,s)) |
| 762 | |||
| 763 | ! Step 4: Combine aggregation with bypass | ||
| 764 | 5 | ptr4 => ptr2 + ptr3 | |
| 765 | |||
| 766 | ! Step 5: Add bias (if used) | ||
| 767 |
1/2✓ Branch 0 taken 5 times.
✗ Branch 1 not taken.
|
5 | if(this%use_bias)then |
| 768 | ptr4 => add_bias( & | ||
| 769 | 10 | ptr4, this%params(3), dim=1, dim_act_on_shape=.true. & | |
| 770 |
2/4✗ Branch 0 not taken.
✓ Branch 1 taken 5 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 5 times.
|
5 | ) |
| 771 | end if | ||
| 772 | |||
| 773 | ! Step 6: Apply activation | ||
| 774 | 5 | ptr4 => this%activation%apply(ptr4) | |
| 775 | |||
| 776 | ! Store output | ||
| 777 |
4/8✗ Branch 0 not taken.
✓ Branch 1 taken 5 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 5 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 5 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 5 times.
|
5 | call this%output(1,s)%zero_grad() |
| 778 |
4/8✗ Branch 0 not taken.
✓ Branch 1 taken 5 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 5 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 5 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 5 times.
|
5 | call this%output(1,s)%assign_and_deallocate_source(ptr4) |
| 779 |
4/8✗ Branch 0 not taken.
✓ Branch 1 taken 5 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 5 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 5 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 5 times.
|
5 | this%output(1,s)%is_temporary = .false. |
| 780 | |||
| 781 |
10/18✗ Branch 0 not taken.
✓ Branch 1 taken 5 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 5 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 5 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 5 times.
✓ Branch 12 taken 1 times.
✓ Branch 13 taken 4 times.
✗ Branch 14 not taken.
✓ Branch 15 taken 1 times.
✗ Branch 17 not taken.
✓ Branch 18 taken 1 times.
✗ Branch 20 not taken.
✓ Branch 21 taken 1 times.
✗ Branch 23 not taken.
✓ Branch 24 taken 1 times.
|
5 | if(this%output(2,s)%allocated) call this%output(2,s)%deallocate() |
| 782 |
7/14✗ Branch 0 not taken.
✓ Branch 1 taken 5 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 5 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 5 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 5 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 5 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 5 times.
✗ Branch 18 not taken.
✓ Branch 19 taken 5 times.
|
5 | call this%output(2,s)%allocate(source=input(2,s)%val) |
| 783 |
4/8✗ Branch 0 not taken.
✓ Branch 1 taken 5 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 5 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 5 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 5 times.
|
5 | call this%output(2,s)%zero_grad() |
| 784 |
4/8✗ Branch 0 not taken.
✓ Branch 1 taken 5 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 5 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 5 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 5 times.
|
5 | call this%output(2,s)%set_requires_grad(.false.) |
| 785 |
4/8✗ Branch 0 not taken.
✓ Branch 1 taken 5 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 5 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 5 times.
✗ Branch 9 not taken.
✓ Branch 10 taken 5 times.
|
10 | this%output(2,s)%is_temporary = .false. |
| 786 | end do | ||
| 787 | |||
| 788 | end subroutine update_message_gno | ||
| 789 | !############################################################################### | ||
| 790 | |||
| 791 | |||
| 792 | !############################################################################### | ||
| 793 | 5 | subroutine update_readout_gno(this) | |
| 794 | !! No graph-level readout needed — GNO produces node-level output | ||
| 795 | implicit none | ||
| 796 | |||
| 797 | ! Arguments | ||
| 798 | class(graph_nop_layer_type), intent(inout), target :: this | ||
| 799 | !! Layer instance retained for interface compatibility | ||
| 800 | 5 | end subroutine update_readout_gno | |
| 801 | !############################################################################### | ||
| 802 | |||
| 803 |
79/167✓ Branch 0 taken 16 times.
✓ Branch 1 taken 12 times.
✓ Branch 2 taken 16 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 12 times.
✓ Branch 5 taken 16 times.
✗ Branch 6 not taken.
✗ Branch 7 not taken.
✗ Branch 8 not taken.
✗ Branch 9 not taken.
✗ Branch 10 not taken.
✗ Branch 11 not taken.
✗ Branch 12 not taken.
✗ Branch 13 not taken.
✗ Branch 14 not taken.
✗ Branch 15 not taken.
✗ Branch 16 not taken.
✗ Branch 17 not taken.
✗ Branch 18 not taken.
✗ Branch 19 not taken.
✗ Branch 20 not taken.
✗ Branch 21 not taken.
✗ Branch 22 not taken.
✗ Branch 23 not taken.
✗ Branch 24 not taken.
✗ Branch 25 not taken.
✗ Branch 26 not taken.
✗ Branch 27 not taken.
✗ Branch 28 not taken.
✗ Branch 29 not taken.
✗ Branch 30 not taken.
✗ Branch 31 not taken.
✗ Branch 32 not taken.
✗ Branch 33 not taken.
✗ Branch 34 not taken.
✗ Branch 35 not taken.
✗ Branch 36 not taken.
✓ Branch 37 taken 16 times.
✗ Branch 38 not taken.
✗ Branch 39 not taken.
✓ Branch 40 taken 12 times.
✗ Branch 41 not taken.
✗ Branch 42 not taken.
✓ Branch 43 taken 12 times.
✗ Branch 44 not taken.
✓ Branch 45 taken 12 times.
✓ Branch 46 taken 12 times.
✓ Branch 47 taken 14 times.
✓ Branch 48 taken 14 times.
✓ Branch 49 taken 14 times.
✓ Branch 50 taken 2 times.
✓ Branch 51 taken 14 times.
✓ Branch 52 taken 2 times.
✓ Branch 53 taken 12 times.
✓ Branch 54 taken 4 times.
✓ Branch 55 taken 14 times.
✓ Branch 56 taken 2 times.
✓ Branch 57 taken 40 times.
✓ Branch 58 taken 14 times.
✓ Branch 59 taken 40 times.
✗ Branch 60 not taken.
✓ Branch 61 taken 40 times.
✗ Branch 62 not taken.
✗ Branch 63 not taken.
✓ Branch 64 taken 40 times.
✗ Branch 65 not taken.
✓ Branch 66 taken 40 times.
✓ Branch 67 taken 12 times.
✓ Branch 68 taken 40 times.
✗ Branch 69 not taken.
✓ Branch 70 taken 52 times.
✓ Branch 71 taken 28 times.
✗ Branch 72 not taken.
✓ Branch 73 taken 3 times.
✓ Branch 74 taken 25 times.
✓ Branch 75 taken 3 times.
✓ Branch 76 taken 3 times.
✓ Branch 77 taken 16 times.
✓ Branch 78 taken 3 times.
✗ Branch 79 not taken.
✓ Branch 80 taken 17 times.
✓ Branch 81 taken 2 times.
✓ Branch 82 taken 17 times.
✓ Branch 83 taken 5 times.
✓ Branch 84 taken 14 times.
✓ Branch 85 taken 5 times.
✗ Branch 86 not taken.
✓ Branch 87 taken 3 times.
✗ Branch 88 not taken.
✗ Branch 89 not taken.
✓ Branch 90 taken 3 times.
✗ Branch 91 not taken.
✓ Branch 92 taken 3 times.
✗ Branch 93 not taken.
✓ Branch 94 taken 3 times.
✗ Branch 95 not taken.
✗ Branch 96 not taken.
✗ Branch 97 not taken.
✗ Branch 98 not taken.
✗ Branch 99 not taken.
✗ Branch 100 not taken.
✗ Branch 101 not taken.
✓ Branch 102 taken 3 times.
✗ Branch 103 not taken.
✗ Branch 104 not taken.
✗ Branch 105 not taken.
✗ Branch 106 not taken.
✗ Branch 107 not taken.
✗ Branch 108 not taken.
✓ Branch 109 taken 9 times.
✓ Branch 110 taken 3 times.
✓ Branch 111 taken 12 times.
✗ Branch 112 not taken.
✓ Branch 113 taken 9 times.
✓ Branch 114 taken 3 times.
✓ Branch 115 taken 3 times.
✗ Branch 116 not taken.
✓ Branch 118 taken 12 times.
✗ Branch 119 not taken.
✗ Branch 120 not taken.
✓ Branch 121 taken 12 times.
✓ Branch 122 taken 12 times.
✗ Branch 123 not taken.
✗ Branch 124 not taken.
✓ Branch 125 taken 12 times.
✓ Branch 126 taken 12 times.
✗ Branch 127 not taken.
✗ Branch 128 not taken.
✓ Branch 129 taken 12 times.
✓ Branch 130 taken 12 times.
✗ Branch 131 not taken.
✓ Branch 132 taken 2 times.
✓ Branch 133 taken 10 times.
✓ Branch 134 taken 12 times.
✗ Branch 135 not taken.
✗ Branch 136 not taken.
✓ Branch 137 taken 12 times.
✓ Branch 139 taken 12 times.
✗ Branch 140 not taken.
✗ Branch 141 not taken.
✓ Branch 142 taken 12 times.
✗ Branch 143 not taken.
✓ Branch 144 taken 12 times.
✓ Branch 146 taken 12 times.
✗ Branch 147 not taken.
✗ Branch 148 not taken.
✓ Branch 149 taken 12 times.
✗ Branch 150 not taken.
✓ Branch 151 taken 12 times.
✓ Branch 153 taken 12 times.
✗ Branch 154 not taken.
✗ Branch 155 not taken.
✓ Branch 156 taken 12 times.
✗ Branch 157 not taken.
✓ Branch 158 taken 12 times.
✓ Branch 160 taken 12 times.
✗ Branch 161 not taken.
✗ Branch 162 not taken.
✓ Branch 163 taken 12 times.
✓ Branch 164 taken 12 times.
✗ Branch 165 not taken.
✗ Branch 166 not taken.
✓ Branch 167 taken 12 times.
✓ Branch 168 taken 12 times.
✗ Branch 169 not taken.
✗ Branch 170 not taken.
✓ Branch 171 taken 12 times.
|
194 | end module athena__graph_nop_layer |
| 804 |