Merge remote-tracking branch 'remotes/origin/libxc-v0.6' into feat/td…

…dft-grad-pzc-only

.github/workflows/nightly_build.yml

@@ -46,3 +46,8 @@ jobs:
         echo $GITHUB_WORKSPACE
         export PYTHONPATH="${PYTHONPATH}:$(pwd)"
         pytest gpu4pyscf/tests/test_benchmark_uks.py -s -v -m "not slow and not high_memory" --benchmark-compare-fail=min:10% --benchmark-compare=v1.3.0_uks_1v100 --benchmark-storage=gpu4pyscf/tests/benchmark_results/
+    - name: Test TDDFT
+      run: |
+        echo $GITHUB_WORKSPACE
+        export PYTHONPATH="${PYTHONPATH}:$(pwd)"
+        pytest gpu4pyscf/tests/test_benchmark_tddft.py -s -v -m "not slow and not high_memory" --benchmark-compare-fail=min:10% --benchmark-compare=v1.3.0_tddft_1v100 --benchmark-storage=gpu4pyscf/tests/benchmark_results/

builder/build_libxc.sh

@@ -23,7 +23,7 @@ rm -rf /gpu4pyscf/put4pyscf/lib/*.so
 
 setup_dir=$(dirname $0)
 
-cmake -S /gpu4pyscf/gpu4pyscf/lib -B build/temp.gpu4pyscf-libxc -DBUILD_DFTD3=OFF -DBUILD_DFTD4=OFF -DBUILD_GINT=OFF -DBUILD_GVHF=OFF -DBUILD_GDFT=OFF -DBUILD_CUPY_HELPER=OFF -DBUILD_SOLVENT=OFF
+cmake -S /gpu4pyscf/gpu4pyscf/lib -B build/temp.gpu4pyscf-libxc -DBUILD_GINT=OFF -DBUILD_GVHF=OFF -DBUILD_GDFT=OFF -DBUILD_CUPY_HELPER=OFF -DBUILD_SOLVENT=OFF -DBUILD_GVHF_RYS=OFF -DBUILD_GVHF_MD=OFF -DBUILD_PBC=OFF -DCUDA_ARCHITECTURES="70-real"
 cmake --build build/temp.gpu4pyscf-libxc -j 4
 
 mkdir -p build/lib.gpu4pyscf-libxc/gpu4pyscf/lib/deps/lib

builder/setup_libxc.py

@@ -27,15 +27,15 @@
 from distutils.util import get_platform
 
 NAME = 'gpu4pyscf-libxc'
-AUTHOR = 'Qiming Sun'
-AUTHOR_EMAIL = '[email protected]'
-DESCRIPTION = 'GPU extensions for PySCF'
-LICENSE = 'GPLv3'
+AUTHOR = 'PySCF developers'
+AUTHOR_EMAIL = None
+DESCRIPTION = 'Customized LibXC for GPU4PySCF'
+LICENSE = 'Apache-2.0'
 URL = None
 DOWNLOAD_URL = None
 CLASSIFIERS = None
 PLATFORMS = None
-VERSION = '0.5'
+VERSION = '0.6'
 
 def get_cuda_version():
     nvcc_out = subprocess.check_output(["nvcc", "--version"]).decode('utf-8')

gpu4pyscf/df/df.py

@@ -23,13 +23,15 @@
 from gpu4pyscf.lib.cupy_helper import (cholesky, tag_array, get_avail_mem, 
                                        cart2sph, p2p_transfer, copy_array)
 from gpu4pyscf.df import int3c2e, df_jk
+from gpu4pyscf.df import int3c2e_bdiv
 from gpu4pyscf.lib import logger
 from gpu4pyscf import __config__
 from gpu4pyscf.__config__ import _streams, num_devices
 
 MIN_BLK_SIZE = getattr(__config__, 'min_ao_blksize', 128)
 ALIGNED = getattr(__config__, 'ao_aligned', 32)
 GB = 1024*1024*1024
+INT3C2E_V2 = False
 
 LINEAR_DEP_THR = incore.LINEAR_DEP_THR
 GROUP_SIZE = 256
@@ -82,6 +84,42 @@ def build(self, direct_scf_tol=1e-14, omega=None):
         if auxmol is None:
             self.auxmol = auxmol = addons.make_auxmol(mol, self.auxbasis)
 
+        if INT3C2E_V2:
+            self.intopt = intopt = int3c2e_bdiv.Int3c2eOpt(mol, auxmol)
+            self._cderi = {}
+            self._cderi[0] = _cholesky_eri_bdiv(intopt, omega=omega)
+            ao_pair_mapping = intopt.create_ao_pair_mapping(cart=mol.cart)
+            rows, cols = divmod(cupy.asarray(ao_pair_mapping), mol.nao)
+            intopt.cderi_row = rows
+            intopt.cderi_col = cols
+
+            # intopt.cderi_diag stores the indices for cderi_row that
+            # corresponds to the diagonal blocks. Note this index array can
+            # contain some of the off-diagonal elements which happen to be the
+            # off-diagonal elements while within the diagonal blocks.
+            uniq_l = intopt.uniq_l_ctr[:,0]
+            if mol.cart:
+                nf = (uniq_l + 1) * (uniq_l + 2) // 2
+            else:
+                nf = uniq_l * 2 + 1
+            n_groups = len(uniq_l)
+            ij_tasks = ((i, j) for i in range(n_groups) for j in range(i+1))
+            nbas = intopt.sorted_mol.nbas
+            offset = 0
+            cderi_diag = []
+            for (i, j), bas_ij_idx in zip(ij_tasks, intopt.shl_pair_idx):
+                nfi = nf[i]
+                nfj = nf[j]
+                if i == j: # the diagonal blocks
+                    ish, jsh = divmod(bas_ij_idx, nbas)
+                    idx = np.where(ish == jsh)[0]
+                    addr = offset + idx[:,None] * (nfi*nfi) + np.arange(nfi*nfi)
+                    cderi_diag.append(addr.ravel())
+                offset += bas_ij_idx.size * nfi * nfj
+            intopt.cderi_diag = cupy.asarray(np.hstack(cderi_diag))
+            log.timer_debug1('cholesky_eri', *t0)
+            return self
+
         if omega and omega > 1e-10:
             with auxmol.with_range_coulomb(omega):
                 j2c_cpu = auxmol.intor('int2c2e', hermi=1)
@@ -364,3 +402,18 @@ def _cderi_task(intopt, cd_low, task_list, _cderi, aux_blksize,
                 _cderi[0][:,ij0:ij1] = cderi_block
             t1 = log.timer_debug1(f'transfer data for {cp_ij_id} / {nq} on Device {device_id}', *t1)    
     return
+
+# Generate CDERI using the new int3c2e_bdiv algorithm
+def _cholesky_eri_bdiv(intopt, omega=None):
+    assert isinstance(intopt, int3c2e_bdiv.Int3c2eOpt)
+    assert omega is None
+    eri3c = intopt.int3c2e_bdiv_kernel()
+    if intopt.mol.cart:
+        eri3c = intopt.orbital_pair_cart2sph(eri3c)
+    auxmol = intopt.auxmol
+    j2c = cupy.asarray(auxmol.intor('int2c2e', hermi=1), order='C')
+    cd_low = cholesky(j2c)
+    aux_coeff = cupy.array(intopt.aux_coeff, copy=True)
+    cd_low = solve_triangular(cd_low, aux_coeff.T, lower=True, overwrite_b=True)
+    cderi = cd_low.dot(eri3c.T)
+    return cderi