CNEO Quantum Computing UCC and FCI

Contains functionality for UCC and FCI for CNEO, NEO, and electronic
calculations

pyscf/ao2mo/incore.py

@@ -194,15 +194,20 @@ def half_e1(eri_ao, mo_coeffs, compact=True):
     nao, nmoi = mo_coeffs[0].shape
     nmoj = mo_coeffs[1].shape[1]
     nao_pair = nao*(nao+1)//2
+    if len(mo_coeffs) == 4:
+        nao2 = mo_coeffs[2].shape[0]
+        nao2_pair = nao2*(nao2+1)//2
+    else:
+        nao2_pair = nao_pair
     ijmosym, nij_pair, moij, ijshape = _conc_mos(mo_coeffs[0], mo_coeffs[1], compact)
     ijshape = (ijshape[0], ijshape[1]-ijshape[0],
                ijshape[2], ijshape[3]-ijshape[2])
 
-    eri1 = numpy.empty((nij_pair,nao_pair))
+    eri1 = numpy.empty((nij_pair,nao2_pair))
     if nij_pair == 0:
         return eri1
 
-    if eri_ao.size == nao_pair**2: # 4-fold symmetry
+    if eri_ao.size == nao_pair*nao2_pair: # 4-fold symmetry
         # half_e1 first transforms the indices which are contiguous in memory
         # transpose the 4-fold integrals to make ij the contiguous indices
         eri_ao = lib.transpose(eri_ao)
@@ -221,7 +226,7 @@ def half_e1(eri_ao, mo_coeffs, compact=True):
     fdrv = getattr(_ao2mo.libao2mo, 'AO2MOnr_e1incore_drv')
 
     buf = numpy.empty((BLOCK, nij_pair))
-    for p0, p1 in lib.prange(0, nao_pair, BLOCK):
+    for p0, p1 in lib.prange(0, nao2_pair, BLOCK):
         fdrv(ftrans, fmmm,
              buf.ctypes.data_as(ctypes.c_void_p),
              eri_ao.ctypes.data_as(ctypes.c_void_p),

pyscf/neo/basis/1s1p.dat

@@ -0,0 +1,6 @@
+# 1s1p basis
+
+H   S
+25.556   1.000
+H   P
+23.333   1.000

pyscf/neo/basis/2s1p.dat

@@ -0,0 +1,8 @@
+# 2s1p basis
+
+H   S
+21.111   1.000
+H   S
+27.778   1.000
+H   P
+23.333   1.000

pyscf/neo/basis/dzsnb.dat

@@ -0,0 +1,7 @@
+# DZSNB Basis, s-function exponents from:
+# S.P. Webb, T. Iordanov, S. Hammes-Schiffer. J. Chem. Phys., 117 4106 (2002).
+
+H   S
+20.17583   1.000
+H   S
+29.29266   1.000

pyscf/neo/qc/__init__.py

@@ -0,0 +1,25 @@
+from pyscf import neo
+from pyscf.neo.qc.qnuc import QC_FCI_NEO, QC_UCC_NEO, QC_CFCI_NEO, QC_CUCC_NEO
+from pyscf.neo.qc.elec import QC_FCI_ELEC, QC_UCC_ELEC
+
+def FCI(mf):
+    if isinstance(mf, neo.HF):
+        fcisolver = QC_FCI_NEO(mf)
+    else:
+        fcisolver = QC_FCI_ELEC(mf)
+    return fcisolver
+
+def UCC(mf):
+    if isinstance(mf, neo.HF):
+        uccsolver = QC_UCC_NEO(mf)
+    else:
+        uccsolver = QC_UCC_ELEC(mf)
+    return uccsolver
+
+def CFCI(mf):
+    fcisolver = QC_CFCI_NEO(mf)
+    return fcisolver
+
+def CUCC(mf):
+    uccsolver = QC_CUCC_NEO(mf)
+    return uccsolver