LCCD and LCCSD

FEATURES.md

@@ -18,17 +18,20 @@ The following table summarises the available methods and routines for the ansatz
 | CCSD        |  RUG  |  RUG  |  RUG  |  RUG  |  RUG  |   G   |  RUG  |  RUG  |   -   |
 | CCSDT       |  RUG  |  RUG  |  RUG  |       |       |       |  RUG  |  RUG  |   -   |
 | CCSDTQ      |   g   |   g   |       |       |       |       |       |       |   -   |
-| CCSD(T)     |  RuG  |  RuG  |       |       |       |       |       |       |   -   |
-| CCSDt       |  RG   |  RG   |       |       |       |       |       |       |   -   |
+| CCSD(T)     |  RUG  |  RUG  |       |       |       |       |       |       |   -   |
 | CCSDt'      |  RUG  |  RUG  |       |       |       |       |       |       |   -   |
 | CC2         |  RUG  |  RUG  |  RUG  |  RUG  |  RUG  |   G   |  RUG  |  RUG  |   -   |
 | CC3         |  RUG  |  RUG  |       |       |       |       |       |       |   -   |
+| LCCD        |  RUG  |  RUG  |       |       |       |       |       |       |   -   |
+| LCCSD       |  RUG  |  RUG  |       |       |       |       |       |       |   -   |
 | QCISD       |  RUG  |  RUG  |       |       |       |       |       |       |   -   |
 | DCD         |  RU   |  RU   |       |       |       |       |       |       |   -   |
 | DCSD        |  RU   |  RU   |       |       |       |       |       |       |   -   |
 | DF-CCD      |  RU   |  RU   |  RU   |  RU   |  RU   |       |  RU   |  RU   |   -   |
 | DF-CCSD     |  RU   |  RU   |  RU   |  RU   |  RU   |       |  RU   |  RU   |   -   |
 | DF-CC2      |  RU   |  RU   |  RU   |  RU   |  RU   |       |  RU   |  RU   |   -   |
+| DF-LCCD     |  RU   |  RU   |       |       |       |       |       |       |   -   |
+| DF-LCCSD    |  RU   |  RU   |       |       |       |       |       |       |   -   |
 | DF-QCISD    |  RU   |  RU   |       |       |       |       |       |       |   -   |
 | DF-DCD      |  RU   |  RU   |       |       |       |       |       |       |   -   |
 | DF-DCSD     |  RU   |  RU   |       |       |       |       |       |       |   -   |

ebcc/codegen/GLCCD.py

@@ -0,0 +1,63 @@
+"""Code generated by `albert` version 0.0.0.
+
+ * date: 2024-12-17T16:11:07.723784
+ * python version: 3.10.12 (main, Nov  6 2024, 20:22:13) [GCC 11.4.0]
+ * albert version: 0.0.0
+ * caller: /home/ollie/git/albert/albert/code/einsum.py
+ * node: ollie-desktop
+ * system: Linux
+ * processor: x86_64
+ * release: 6.8.0-49-generic
+"""
+
+from ebcc import numpy as np
+from ebcc.util import pack_2e, einsum, dirsum, Namespace
+
+
+def energy(t2=None, v=None, **kwargs):
+    """Code generated by `albert` 0.0.0.
+
+    Args:
+        t2: 
+        v: 
+
+    Returns:
+        e_cc: 
+    """
+
+    e_cc = einsum(t2, (0, 1, 2, 3), v.oovv, (0, 1, 2, 3), ()) * 0.25
+
+    return e_cc
+
+def update_amps(f=None, t2=None, v=None, **kwargs):
+    """Code generated by `albert` 0.0.0.
+
+    Args:
+        f: 
+        t2: 
+        v: 
+
+    Returns:
+        t2new: 
+    """
+
+    t2new = einsum(t2, (0, 1, 2, 3), v.oooo, (4, 5, 0, 1), (4, 5, 2, 3)) * 0.5
+    t2new += v.oovv
+    t2new += einsum(t2, (0, 1, 2, 3), v.vvvv, (4, 5, 2, 3), (0, 1, 4, 5)) * 0.5
+    tmp0 = einsum(t2, (0, 1, 2, 3), f.vv, (4, 3), (0, 1, 4, 2))
+    t2new += np.transpose(tmp0, (1, 0, 2, 3))
+    t2new += np.transpose(tmp0, (1, 0, 3, 2)) * -1
+    del tmp0
+    tmp1 = einsum(t2, (0, 1, 2, 3), f.oo, (4, 1), (4, 0, 2, 3))
+    t2new += np.transpose(tmp1, (0, 1, 3, 2)) * -1
+    t2new += np.transpose(tmp1, (1, 0, 3, 2))
+    del tmp1
+    tmp2 = einsum(t2, (0, 1, 2, 3), v.ovov, (4, 3, 1, 5), (0, 4, 2, 5))
+    t2new += tmp2 * -1
+    t2new += np.transpose(tmp2, (0, 1, 3, 2))
+    t2new += np.transpose(tmp2, (1, 0, 2, 3))
+    t2new += np.transpose(tmp2, (1, 0, 3, 2)) * -1
+    del tmp2
+
+    return {"t2new": t2new}
+

ebcc/codegen/GLCCSD.py

@@ -0,0 +1,85 @@
+"""Code generated by `albert` version 0.0.0.
+
+ * date: 2024-12-17T16:19:25.157269
+ * python version: 3.10.12 (main, Nov  6 2024, 20:22:13) [GCC 11.4.0]
+ * albert version: 0.0.0
+ * caller: /home/ollie/git/albert/albert/code/einsum.py
+ * node: ollie-desktop
+ * system: Linux
+ * processor: x86_64
+ * release: 6.8.0-49-generic
+"""
+
+from ebcc import numpy as np
+from ebcc.util import pack_2e, einsum, dirsum, Namespace
+
+
+def energy(f=None, t1=None, t2=None, v=None, **kwargs):
+    """Code generated by `albert` 0.0.0.
+
+    Args:
+        f: 
+        t1: 
+        t2: 
+        v: 
+
+    Returns:
+        e_cc: 
+    """
+
+    e_cc = einsum(t1, (0, 1), f.ov, (0, 1), ())
+    e_cc += einsum(v.oovv, (0, 1, 2, 3), t2, (0, 1, 2, 3), ()) * 0.25
+
+    return e_cc
+
+def update_amps(f=None, t1=None, t2=None, v=None, **kwargs):
+    """Code generated by `albert` 0.0.0.
+
+    Args:
+        f: 
+        t1: 
+        t2: 
+        v: 
+
+    Returns:
+        t1new: 
+        t2new: 
+    """
+
+    t1new = einsum(t1, (0, 1), f.vv, (2, 1), (0, 2))
+    t1new += einsum(t2, (0, 1, 2, 3), v.ovoo, (4, 3, 0, 1), (4, 2)) * -0.5
+    t1new += einsum(v.ovov, (0, 1, 2, 3), t1, (2, 1), (0, 3)) * -1
+    t1new += einsum(t2, (0, 1, 2, 3), f.ov, (1, 3), (0, 2))
+    t1new += f.ov
+    t1new += einsum(f.oo, (0, 1), t1, (1, 2), (0, 2)) * -1
+    t1new += einsum(t2, (0, 1, 2, 3), v.ovvv, (1, 4, 2, 3), (0, 4)) * -0.5
+    t2new = einsum(t2, (0, 1, 2, 3), v.oooo, (4, 5, 0, 1), (4, 5, 2, 3)) * 0.5
+    t2new += v.oovv
+    t2new += einsum(v.vvvv, (0, 1, 2, 3), t2, (4, 5, 2, 3), (4, 5, 0, 1)) * 0.5
+    tmp0 = einsum(t2, (0, 1, 2, 3), v.ovov, (4, 3, 1, 5), (0, 4, 2, 5))
+    t2new += tmp0 * -1
+    t2new += np.transpose(tmp0, (0, 1, 3, 2))
+    t2new += np.transpose(tmp0, (1, 0, 2, 3))
+    t2new += np.transpose(tmp0, (1, 0, 3, 2)) * -1
+    del tmp0
+    tmp1 = einsum(v.ooov, (0, 1, 2, 3), t1, (2, 4), (0, 1, 4, 3))
+    tmp3 = np.copy(np.transpose(tmp1, (1, 0, 2, 3))) * -1
+    del tmp1
+    tmp2 = einsum(t2, (0, 1, 2, 3), f.vv, (4, 3), (0, 1, 4, 2))
+    tmp3 += np.transpose(tmp2, (1, 0, 2, 3)) * -1
+    del tmp2
+    t2new += tmp3 * -1
+    t2new += np.transpose(tmp3, (0, 1, 3, 2))
+    del tmp3
+    tmp4 = einsum(t2, (0, 1, 2, 3), f.oo, (4, 1), (4, 0, 2, 3))
+    tmp6 = np.copy(np.transpose(tmp4, (0, 1, 3, 2))) * -1
+    del tmp4
+    tmp5 = einsum(v.ovvv, (0, 1, 2, 3), t1, (4, 1), (4, 0, 2, 3))
+    tmp6 += np.transpose(tmp5, (0, 1, 3, 2))
+    del tmp5
+    t2new += tmp6
+    t2new += np.transpose(tmp6, (1, 0, 2, 3)) * -1
+    del tmp6
+
+    return {"t1new": t1new, "t2new": t2new}
+

ebcc/codegen/RDFLCCD.py

@@ -0,0 +1,87 @@
+"""Code generated by `albert` version 0.0.0.
+
+ * date: 2024-12-18T00:18:12.591121
+ * python version: 3.10.12 (main, Nov  6 2024, 20:22:13) [GCC 11.4.0]
+ * albert version: 0.0.0
+ * caller: /home/ollie/git/albert/albert/code/einsum.py
+ * node: ollie-desktop
+ * system: Linux
+ * processor: x86_64
+ * release: 6.8.0-49-generic
+"""
+
+from ebcc import numpy as np
+from ebcc.util import pack_2e, einsum, dirsum, Namespace
+
+
+def energy(t2=None, v=None, **kwargs):
+    """Code generated by `albert` 0.0.0.
+
+    Args:
+        t2: 
+        v: 
+
+    Returns:
+        e_cc: 
+    """
+
+    tmp0 = np.copy(np.transpose(t2, (1, 0, 2, 3))) * 2
+    tmp0 += np.transpose(t2, (1, 0, 3, 2)) * -1
+    tmp1 = einsum(v.xov, (0, 1, 2), tmp0, (1, 3, 4, 2), (3, 4, 0)) * 0.5
+    del tmp0
+    e_cc = einsum(tmp1, (0, 1, 2), v.xov, (2, 0, 1), ()) * 2
+    del tmp1
+
+    return e_cc
+
+def update_amps(f=None, t2=None, v=None, **kwargs):
+    """Code generated by `albert` 0.0.0.
+
+    Args:
+        f: 
+        t2: 
+        v: 
+
+    Returns:
+        t2new: 
+    """
+
+    tmp0 = einsum(v.xoo, (0, 1, 2), v.xoo, (0, 3, 4), (1, 3, 4, 2))
+    t2new = einsum(tmp0, (0, 1, 2, 3), t2, (1, 3, 4, 5), (2, 0, 4, 5))
+    del tmp0
+    t2new += einsum(v.xov, (0, 1, 2), v.xov, (0, 3, 4), (3, 1, 4, 2))
+    tmp1 = einsum(v.xvv, (0, 1, 2), v.xvv, (0, 3, 4), (1, 3, 4, 2))
+    t2new += einsum(t2, (0, 1, 2, 3), tmp1, (4, 2, 5, 3), (0, 1, 5, 4))
+    del tmp1
+    tmp2 = einsum(v.xvv, (0, 1, 2), v.xoo, (0, 3, 4), (3, 4, 1, 2))
+    tmp3 = einsum(tmp2, (0, 1, 2, 3), t2, (4, 1, 5, 3), (4, 0, 5, 2))
+    tmp7 = np.copy(tmp3)
+    del tmp3
+    tmp4 = np.copy(np.transpose(t2, (0, 1, 3, 2))) * 2
+    tmp4 += t2 * -1
+    tmp5 = einsum(v.xov, (0, 1, 2), tmp4, (1, 3, 4, 2), (3, 4, 0)) * 0.5
+    del tmp4
+    tmp6 = einsum(v.xov, (0, 1, 2), tmp5, (3, 4, 0), (1, 3, 2, 4)) * 2
+    del tmp5
+    tmp7 += np.transpose(tmp6, (1, 0, 3, 2)) * -1
+    del tmp6
+    t2new += tmp7 * -1
+    t2new += np.transpose(tmp7, (1, 0, 3, 2)) * -1
+    del tmp7
+    tmp8 = einsum(f.oo, (0, 1), t2, (2, 1, 3, 4), (0, 2, 3, 4))
+    tmp10 = np.copy(tmp8)
+    del tmp8
+    tmp9 = einsum(t2, (0, 1, 2, 3), tmp2, (4, 1, 5, 2), (0, 4, 3, 5))
+    del tmp2
+    tmp10 += tmp9
+    del tmp9
+    t2new += np.transpose(tmp10, (0, 1, 3, 2)) * -1
+    t2new += np.transpose(tmp10, (1, 0, 2, 3)) * -1
+    del tmp10
+    tmp11 = einsum(f.vv, (0, 1), t2, (2, 3, 4, 1), (2, 3, 0, 4))
+    t2new += np.transpose(tmp11, (0, 1, 3, 2))
+    t2new += np.transpose(tmp11, (1, 0, 2, 3))
+    del tmp11
+
+    return {"t2new": t2new}
+

ebcc/codegen/RDFLCCSD.py

@@ -0,0 +1,117 @@
+"""Code generated by `albert` version 0.0.0.
+
+ * date: 2024-12-18T00:18:30.019400
+ * python version: 3.10.12 (main, Nov  6 2024, 20:22:13) [GCC 11.4.0]
+ * albert version: 0.0.0
+ * caller: /home/ollie/git/albert/albert/code/einsum.py
+ * node: ollie-desktop
+ * system: Linux
+ * processor: x86_64
+ * release: 6.8.0-49-generic
+"""
+
+from ebcc import numpy as np
+from ebcc.util import pack_2e, einsum, dirsum, Namespace
+
+
+def energy(f=None, t1=None, t2=None, v=None, **kwargs):
+    """Code generated by `albert` 0.0.0.
+
+    Args:
+        f: 
+        t1: 
+        t2: 
+        v: 
+
+    Returns:
+        e_cc: 
+    """
+
+    e_cc = einsum(f.ov, (0, 1), t1, (0, 1), ()) * 2
+    tmp0 = np.copy(np.transpose(t2, (1, 0, 2, 3))) * 2
+    tmp0 += np.transpose(t2, (1, 0, 3, 2)) * -1
+    tmp1 = einsum(tmp0, (0, 1, 2, 3), v.xov, (4, 0, 3), (1, 2, 4)) * 0.5
+    del tmp0
+    e_cc += einsum(v.xov, (0, 1, 2), tmp1, (1, 2, 0), ()) * 2
+    del tmp1
+
+    return e_cc
+
+def update_amps(f=None, t1=None, t2=None, v=None, **kwargs):
+    """Code generated by `albert` 0.0.0.
+
+    Args:
+        f: 
+        t1: 
+        t2: 
+        v: 
+
+    Returns:
+        t1new: 
+        t2new: 
+    """
+
+    t1new = einsum(f.vv, (0, 1), t1, (2, 1), (2, 0))
+    t1new += f.ov
+    tmp0 = einsum(v.xov, (0, 1, 2), t1, (1, 2), (0,))
+    t1new += einsum(v.xov, (0, 1, 2), tmp0, (0,), (1, 2)) * 2
+    del tmp0
+    t1new += einsum(t1, (0, 1), f.oo, (2, 0), (2, 1)) * -1
+    tmp1 = einsum(v.xoo, (0, 1, 2), v.xov, (0, 3, 4), (1, 2, 3, 4))
+    tmp2 = np.copy(np.transpose(t2, (0, 1, 3, 2))) * 2
+    tmp2 += t2 * -1
+    t1new += einsum(tmp1, (0, 1, 2, 3), tmp2, (2, 0, 4, 3), (1, 4)) * -1
+    del tmp1, tmp2
+    tmp3 = einsum(t1, (0, 1), v.xoo, (2, 3, 0), (3, 1, 2))
+    tmp6 = np.copy(tmp3)
+    del tmp3
+    tmp4 = np.copy(np.transpose(t2, (0, 1, 3, 2)))
+    tmp4 += t2 * -0.5
+    tmp5 = einsum(tmp4, (0, 1, 2, 3), v.xov, (4, 0, 3), (1, 2, 4)) * 2
+    tmp6 += tmp5 * -1
+    del tmp5
+    t1new += einsum(v.xvv, (0, 1, 2), tmp6, (3, 2, 0), (3, 1)) * -1
+    t1new += einsum(tmp4, (0, 1, 2, 3), f.ov, (0, 3), (1, 2)) * 2
+    del tmp4
+    tmp7 = einsum(v.xvv, (0, 1, 2), v.xvv, (0, 3, 4), (1, 3, 4, 2))
+    t2new = einsum(t2, (0, 1, 2, 3), tmp7, (4, 3, 5, 2), (0, 1, 4, 5))
+    del tmp7
+    t2new += einsum(v.xov, (0, 1, 2), v.xov, (0, 3, 4), (1, 3, 2, 4))
+    tmp8 = einsum(v.xoo, (0, 1, 2), v.xoo, (0, 3, 4), (1, 3, 4, 2))
+    t2new += einsum(tmp8, (0, 1, 2, 3), t2, (1, 3, 4, 5), (2, 0, 4, 5))
+    del tmp8
+    tmp9 = einsum(v.xoo, (0, 1, 2), v.xvv, (0, 3, 4), (1, 2, 3, 4))
+    tmp10 = einsum(tmp9, (0, 1, 2, 3), t2, (4, 1, 5, 3), (4, 0, 5, 2))
+    tmp12 = np.copy(tmp10)
+    del tmp10
+    tmp11 = einsum(v.xov, (0, 1, 2), tmp6, (3, 4, 0), (1, 3, 2, 4))
+    del tmp6
+    tmp12 += np.transpose(tmp11, (1, 0, 3, 2))
+    del tmp11
+    t2new += tmp12 * -1
+    t2new += np.transpose(tmp12, (1, 0, 3, 2)) * -1
+    del tmp12
+    tmp13 = einsum(f.oo, (0, 1), t2, (2, 1, 3, 4), (0, 2, 3, 4))
+    tmp15 = np.copy(tmp13)
+    del tmp13
+    tmp14 = einsum(t2, (0, 1, 2, 3), tmp9, (4, 1, 5, 2), (0, 4, 3, 5))
+    del tmp9
+    tmp15 += tmp14
+    del tmp14
+    t2new += np.transpose(tmp15, (0, 1, 3, 2)) * -1
+    t2new += np.transpose(tmp15, (1, 0, 2, 3)) * -1
+    del tmp15
+    tmp16 = einsum(f.vv, (0, 1), t2, (2, 3, 4, 1), (2, 3, 0, 4))
+    tmp19 = np.copy(tmp16)
+    del tmp16
+    tmp17 = einsum(t1, (0, 1), v.xvv, (2, 3, 1), (0, 3, 2))
+    tmp18 = einsum(tmp17, (0, 1, 2), v.xov, (2, 3, 4), (0, 3, 4, 1))
+    del tmp17
+    tmp19 += tmp18
+    del tmp18
+    t2new += np.transpose(tmp19, (0, 1, 3, 2))
+    t2new += np.transpose(tmp19, (1, 0, 2, 3))
+    del tmp19
+
+    return {"t1new": t1new, "t2new": t2new}
+