diff --git a/examples/hubbard_training/hubbard_training.ipynb b/examples/hubbard_training/hubbard_training.ipynb index fc9ed1a..f85e84b 100644 --- a/examples/hubbard_training/hubbard_training.ipynb +++ b/examples/hubbard_training/hubbard_training.ipynb @@ -182,7 +182,7 @@ "metadata": {}, "outputs": [], "source": [ - "dftb_calculator = Dftb2(h_feed, s_feed, o_feed, u_feed, filling_temp=None, filling_scheme=None)" + "dftb_calculator = Dftb2(h_feed, s_feed, o_feed, u_feed, filling_temp=None, filling_scheme=None, grad_mode=\"direct\")" ] }, { @@ -278,7 +278,7 @@ "for epoch in range(number_of_epochs):\n", " _loss = 0\n", " print('epoch', epoch)\n", - " dftb_calculator(geometry, orbs, grad_mode=\"direct\")\n", + " dftb_calculator(geometry, orbs)\n", " total_loss, raw_losses = loss_entity(dftb_calculator, targets)\n", " _loss = _loss + total_loss\n", " optimizer.zero_grad()\n", diff --git a/examples/spline_training/molecule_charge/spline_offsite/offsite_training.ipynb b/examples/spline_training/molecule_charge/spline_offsite/offsite_training.ipynb index 15a674c..b2712a0 100644 --- a/examples/spline_training/molecule_charge/spline_offsite/offsite_training.ipynb +++ b/examples/spline_training/molecule_charge/spline_offsite/offsite_training.ipynb @@ -182,7 +182,7 @@ "metadata": {}, "outputs": [], "source": [ - "dftb_calculator = Dftb2(h_feed, s_feed, o_feed, u_feed, filling_temp=None, filling_scheme=None)" + "dftb_calculator = Dftb2(h_feed, s_feed, o_feed, u_feed, filling_temp=None, filling_scheme=None, grad_mode=\"direct\")" ] }, { @@ -280,7 +280,7 @@ "for epoch in range(number_of_epochs):\n", " _loss = 0\n", " print('epoch', epoch)\n", - " dftb_calculator(geometry, orbs, grad_mode=\"direct\")\n", + " dftb_calculator(geometry, orbs)\n", " total_loss, raw_losses = loss_entity(dftb_calculator, targets)\n", " _loss = _loss + total_loss\n", " optimizer.zero_grad()\n", diff --git a/examples/spline_training/molecule_charge/spline_onsite+offsite/onsite+offsite_training.ipynb b/examples/spline_training/molecule_charge/spline_onsite+offsite/onsite+offsite_training.ipynb index 55f9c97..8a4e95b 100644 --- a/examples/spline_training/molecule_charge/spline_onsite+offsite/onsite+offsite_training.ipynb +++ b/examples/spline_training/molecule_charge/spline_onsite+offsite/onsite+offsite_training.ipynb @@ -184,7 +184,7 @@ "metadata": {}, "outputs": [], "source": [ - "dftb_calculator = Dftb2(h_feed, s_feed, o_feed, u_feed, filling_temp=None, filling_scheme=None)" + "dftb_calculator = Dftb2(h_feed, s_feed, o_feed, u_feed, filling_temp=None, filling_scheme=None, grad_mode=\"direct\")" ] }, { @@ -282,7 +282,7 @@ "for epoch in range(number_of_epochs):\n", " _loss = 0\n", " print('epoch', epoch)\n", - " dftb_calculator(geometry, orbs, grad_mode=\"direct\")\n", + " dftb_calculator(geometry, orbs)\n", " total_loss, raw_losses = loss_entity(dftb_calculator, targets)\n", " _loss = _loss + total_loss\n", " optimizer.zero_grad()\n", diff --git a/examples/spline_training/molecule_charge/spline_onsite/onsite_training.ipynb b/examples/spline_training/molecule_charge/spline_onsite/onsite_training.ipynb index ddc9862..95226d0 100644 --- a/examples/spline_training/molecule_charge/spline_onsite/onsite_training.ipynb +++ b/examples/spline_training/molecule_charge/spline_onsite/onsite_training.ipynb @@ -182,7 +182,7 @@ "metadata": {}, "outputs": [], "source": [ - "dftb_calculator = Dftb2(h_feed, s_feed, o_feed, u_feed, filling_temp=None, filling_scheme=None)" + "dftb_calculator = Dftb2(h_feed, s_feed, o_feed, u_feed, filling_temp=None, filling_scheme=None, grad_mode=\"direct\")" ] }, { @@ -280,7 +280,7 @@ "for epoch in range(number_of_epochs):\n", " _loss = 0\n", " print('epoch', epoch)\n", - " dftb_calculator(geometry, orbs, grad_mode=\"direct\")\n", + " dftb_calculator(geometry, orbs)\n", " total_loss, raw_losses = loss_entity(dftb_calculator, targets)\n", " _loss = _loss + total_loss\n", " optimizer.zero_grad()\n", diff --git a/examples/spline_training/solid_dos/dos_training.ipynb b/examples/spline_training/solid_dos/dos_training.ipynb index 508a9cc..12203bf 100644 --- a/examples/spline_training/solid_dos/dos_training.ipynb +++ b/examples/spline_training/solid_dos/dos_training.ipynb @@ -174,7 +174,7 @@ "kwargs = {}\n", "kwargs['mix_params'] = mix_params\n", "dftb_calculator = Dftb2(h_feed, s_feed, o_feed, u_feed, supress_SCF_error=True,\n", - " filling_scheme=None, filling_temp=None, **kwargs)" + " filling_scheme=None, filling_temp=None, grad_mode=\"direct\", **kwargs)" ] }, { @@ -399,7 +399,7 @@ "for epoch in range(number_of_epochs):\n", " _loss = 0\n", " print('epoch', epoch)\n", - " dftb_calculator(geometry, orbs, grad_mode=\"direct\")\n", + " dftb_calculator(geometry, orbs)\n", " total_loss, raw_losses = loss_entity(dftb_calculator, targets)\n", " _loss = _loss + total_loss\n", " optimizer.zero_grad()\n", diff --git a/examples/vcr_training/global_vcr/global_vcr_training.ipynb b/examples/vcr_training/global_vcr/global_vcr_training.ipynb index 8f6c038..e845191 100644 --- a/examples/vcr_training/global_vcr/global_vcr_training.ipynb +++ b/examples/vcr_training/global_vcr/global_vcr_training.ipynb @@ -184,7 +184,7 @@ "outputs": [], "source": [ "dftb_calculator_init = Dftb2(h_feed, s_feed, o_feed, u_feed,\n", - " filling_temp=None, filling_scheme=None)\n", + " filling_temp=None, filling_scheme=None, grad_mode=\"direct\")\n", "dftb_calculator_init_std = Dftb2(h_feed_std, s_feed_std, o_feed_std, u_feed_std,\n", " filling_temp=None, filling_scheme=None)" ] @@ -284,7 +284,7 @@ " # Perform the forwards operation\n", " dftb_calculator_init.h_feed.compression_radii = this_cr\n", " dftb_calculator_init.s_feed.compression_radii = this_cr\n", - " dftb_calculator_init(geometry, orbs, grad_mode=\"direct\")\n", + " dftb_calculator_init(geometry, orbs)\n", "\n", " # Calculate the loss\n", " loss = calculate_losses(dftb_calculator_init, targets)\n", diff --git a/examples/vcr_training/local_vcr/local_vcr_training.ipynb b/examples/vcr_training/local_vcr/local_vcr_training.ipynb index d7f3a64..3d3851d 100644 --- a/examples/vcr_training/local_vcr/local_vcr_training.ipynb +++ b/examples/vcr_training/local_vcr/local_vcr_training.ipynb @@ -184,7 +184,7 @@ "outputs": [], "source": [ "dftb_calculator_init = Dftb2(h_feed, s_feed, o_feed, u_feed,\n", - " filling_temp=None, filling_scheme=None)\n", + " filling_temp=None, filling_scheme=None, grad_mode=\"direct\")\n", "dftb_calculator_init_std = Dftb2(h_feed_std, s_feed_std, o_feed_std, u_feed_std,\n", " filling_temp=None, filling_scheme=None)" ] @@ -299,7 +299,7 @@ " # Perform the forwards operation\n", " dftb_calculator_init.h_feed.compression_radii = this_cr\n", " dftb_calculator_init.s_feed.compression_radii = this_cr\n", - " dftb_calculator_init(geometry, orbs, grad_mode=\"direct\")\n", + " dftb_calculator_init(geometry, orbs)\n", "\n", " # Calculate the loss\n", " loss = calculate_losses(dftb_calculator_init, targets)\n", @@ -365,7 +365,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.9.13" + "version": "3.12.3" } }, "nbformat": 4,