BoothGroup · obackhouse · Dec 18, 2024 · Dec 18, 2024 · Dec 18, 2024
diff --git a/FEATURES.md b/FEATURES.md
@@ -10,34 +10,43 @@
 
 The following table summarises the available methods and routines for the ansatz currently treated by code generation, in the three spin cases:
 
-| Ansatz      |   E   |   T   |   Λ   |  IP   |  EA   |  EE   |  DM1  |  DM2  |  BDM  |
-| :---------: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
-| MP2         |  RUG  |   -   |   -   |  RUG  |  RUG  |   G   |  RUG  |  RUG  |   -   |
-| MP3         |  RUG  |       |       |       |       |       |       |       |   -   |
-| CCD         |  RUG  |  RUG  |  RUG  |  RUG  |  RUG  |   G   |  RUG  |  RUG  |   -   |
-| CCSD        |  RUG  |  RUG  |  RUG  |  RUG  |  RUG  |   G   |  RUG  |  RUG  |   -   |
-| CCSDT       |  RUG  |  RUG  |  RUG  |       |       |       |  RUG  |  RUG  |   -   |
-| CCSDTQ      |   g   |   g   |       |       |       |       |       |       |   -   |
-| 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   |       |       |       |       |       |       |   -   |
-| CCSD-S-1-1  |  RUG  |  RUG  |  RUG  |       |       |       |  RUG  |  RUG  |  RUG  |
-| CCSD-SD-1-1 |  RUG  |  RUG  |  RUG  |       |       |       |  RUG  |  RUG  |  RUG  |
-| CCSD-SD-1-2 |  RUG  |  RUG  |  RUG  |       |       |       |  RUG  |  RUG  |  RUG  |
+| Ansatz          |   E   |   T   |   Λ   |  IP   |  EA   |  EE   |  DM1  |  DM2  |  BDM  |
+| :-------------: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: | :---: |
+| MP2             |  RUG  |   -   |   -   |  RUG  |  RUG  |   G   |  RUG  |  RUG  |   -   |
+| MP3             |  RUG  |       |       |       |       |       |       |       |   -   |
+| CCD             |  RUG  |  RUG  |  RUG  |  RUG  |  RUG  |   G   |  RUG  |  RUG  |   -   |
+| CCSD            |  RUG  |  RUG  |  RUG  |  RUG  |  RUG  |   G   |  RUG  |  RUG  |   -   |
+| CCSDT           |  RUG  |  RUG  |  RUG  |       |       |       |  RUG  |  RUG  |   -   |
+| CCSDTQ          |   g   |   g   |       |       |       |       |       |       |   -   |
+| CCSD(T)         |  RUG  |  RUG  |       |       |       |       |       |       |   -   |
+| CCSDt'[^1]      |  RUG  |  RUG  |       |       |       |       |       |       |   -   |
+| CC2             |  RUG  |  RUG  |  RUG  |  RUG  |  RUG  |   G   |  RUG  |  RUG  |   -   |
+| CC3             |  RUG  |  RUG  |       |       |       |       |       |       |   -   |
+| LCCD            |  RUG  |  RUG  |       |       |       |       |       |       |   -   |
+| LCCSD           |  RUG  |  RUG  |       |       |       |       |       |       |   -   |
+| QCISD           |  RUG  |  RUG  |       |       |       |       |       |       |   -   |
+| DCD[^2]         |  RU   |  RU   |       |       |       |       |       |       |   -   |
+| DCSD[^2]        |  RU   |  RU   |       |       |       |       |       |       |   -   |
+| rCCD[^3]        |  RUG  |  RUG  |       |       |       |       |       |       |   -   |
+| drCCD[^3]       |  RUG  |  RUG  |       |       |       |       |       |       |   -   |
+| 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[^2]      |  RU   |  RU   |       |       |       |       |       |       |   -   |
+| DF-DCSD[^2]     |  RU   |  RU   |       |       |       |       |       |       |   -   |
+| DF-rCCD[^3]     |  RU   |  RU   |       |       |       |       |       |       |   -   |
+| DF-drCCD[^3]    |  RU   |  RU   |       |       |       |       |       |       |   -   |
+| CCSD-S-1-1[^4]  |  RUG  |  RUG  |  RUG  |       |       |       |  RUG  |  RUG  |  RUG  |
+| CCSD-SD-1-1[^4] |  RUG  |  RUG  |  RUG  |       |       |       |  RUG  |  RUG  |  RUG  |
+| CCSD-SD-1-2[^4] |  RUG  |  RUG  |  RUG  |       |       |       |  RUG  |  RUG  |  RUG  |
+
+[^1]: Third order amplitudes in an active space ([10.1063/1.478517](https://doi.org/10.1063/1.478517))
+[^2]: Distinguishable cluster approaches ([10.1063/1.4944087](https://doi.org/10.1063/1.4944087))
+[^3]: Standard and direct ring-CCD approaches, equivalent to RPA and dRPA ([10.1063/1.5032314](https://doi.org/10.1063/1.5032314))
+[^4]: Electron-boson coupled cluster approaches ([10.1063/5.0033132](https://doi.org/10.1063/5.0033132))
 
 - R, U, G indicate availability of restricted, unrestricted, and generalised codes.
 - Capital letters (R rather than r) indicates that the expressions are optimised for contraction order and subexpression elimination.

diff --git a/ebcc/__init__.py b/ebcc/__init__.py
@@ -40,7 +40,7 @@
 __version__ = "1.6.1"
 
 """List of supported ansatz types."""
-METHOD_TYPES = ["MP", "CC", "LCC", "QCI", "QCC", "DC"]
+METHOD_TYPES = ["MP", "CC", "LCC", "QCI", "QCC", "DC", "rCC", "drCC"]
 
 import importlib
 import os

diff --git a/ebcc/codegen/GwdwwrwCCD.py b/ebcc/codegen/GwdwwrwCCD.py
@@ -0,0 +1,60 @@
+"""Code generated by `albert` version 0.0.0.
+
+ * date: 2024-12-18T11:33:54.016728
+ * 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 = np.copy(v.oovv)
+    t2new += einsum(v.ovvo, (0, 1, 2, 3), t2, (4, 3, 5, 1), (0, 4, 2, 5))
+    tmp0 = einsum(f.oo, (0, 1), t2, (2, 1, 3, 4), (0, 2, 3, 4))
+    t2new += np.transpose(tmp0, (0, 1, 3, 2)) * -1
+    t2new += np.transpose(tmp0, (1, 0, 3, 2))
+    del tmp0
+    tmp1 = einsum(f.vv, (0, 1), t2, (2, 3, 4, 1), (2, 3, 0, 4))
+    t2new += np.transpose(tmp1, (1, 0, 2, 3))
+    t2new += np.transpose(tmp1, (1, 0, 3, 2)) * -1
+    del tmp1
+    tmp2 = np.copy(np.transpose(v.ovvo, (0, 3, 2, 1)))
+    tmp2 += einsum(v.oovv, (0, 1, 2, 3), t2, (4, 1, 5, 3), (4, 0, 5, 2))
+    t2new += einsum(tmp2, (0, 1, 2, 3), t2, (4, 1, 5, 3), (4, 0, 5, 2))
+    del tmp2
+
+    return {"t2new": t2new}
+
diff --git a/ebcc/codegen/GwrwCCD.py b/ebcc/codegen/GwrwCCD.py
@@ -0,0 +1,60 @@
+"""Code generated by `albert` version 0.0.0.
+
+ * date: 2024-12-18T11:25:15.492925
+ * 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(v.oovv, (0, 1, 2, 3), t2, (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 = np.copy(v.oovv)
+    t2new += einsum(v.ovov, (0, 1, 2, 3), t2, (4, 2, 5, 1), (4, 0, 5, 3)) * -1
+    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(f.oo, (0, 1), t2, (2, 1, 3, 4), (0, 2, 3, 4))
+    t2new += np.transpose(tmp1, (0, 1, 3, 2)) * -1
+    t2new += np.transpose(tmp1, (1, 0, 3, 2))
+    del tmp1
+    tmp2 = np.copy(np.transpose(v.ovov, (0, 2, 3, 1))) * -1
+    tmp2 += einsum(t2, (0, 1, 2, 3), v.oovv, (4, 1, 5, 3), (0, 4, 2, 5))
+    t2new += einsum(t2, (0, 1, 2, 3), tmp2, (4, 1, 5, 3), (4, 0, 5, 2))
+    del tmp2
+
+    return {"t2new": t2new}
+
diff --git a/ebcc/codegen/RDFwdwwrwCCD.py b/ebcc/codegen/RDFwdwwrwCCD.py
@@ -0,0 +1,77 @@
+"""Code generated by `albert` version 0.0.0.
+
+ * date: 2024-12-18T11:59:03.642796
+ * 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))) * -1
+    tmp0 += np.transpose(t2, (1, 0, 3, 2)) * 2
+    tmp1 = einsum(v.xov, (0, 1, 2), tmp0, (1, 3, 2, 4), (3, 4, 0)) * 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, t2=None, v=None, **kwargs):
+    """Code generated by `albert` 0.0.0.
+
+    Args:
+        f: 
+        t2: 
+        v: 
+
+    Returns:
+        t2new: 
+    """
+
+    tmp0 = einsum(v.xov, (0, 1, 2), t2, (3, 1, 2, 4), (3, 4, 0))
+    t2new = einsum(tmp0, (0, 1, 2), tmp0, (3, 4, 2), (0, 3, 1, 4))
+    tmp1 = einsum(t2, (0, 1, 2, 3), v.xov, (4, 1, 3), (0, 2, 4))
+    t2new += einsum(tmp1, (0, 1, 2), tmp1, (3, 4, 2), (3, 0, 4, 1)) * 4
+    t2new += einsum(v.xov, (0, 1, 2), v.xov, (0, 3, 4), (3, 1, 4, 2))
+    tmp2 = einsum(t2, (0, 1, 2, 3), f.oo, (4, 1), (4, 0, 2, 3))
+    t2new += np.transpose(tmp2, (0, 1, 3, 2)) * -1
+    t2new += np.transpose(tmp2, (1, 0, 2, 3)) * -1
+    del tmp2
+    tmp3 = einsum(t2, (0, 1, 2, 3), f.vv, (4, 3), (0, 1, 4, 2))
+    t2new += np.transpose(tmp3, (0, 1, 3, 2))
+    t2new += np.transpose(tmp3, (1, 0, 2, 3))
+    del tmp3
+    tmp4 = einsum(v.xov, (0, 1, 2), tmp0, (3, 4, 0), (3, 1, 4, 2))
+    tmp7 = np.copy(tmp4)
+    del tmp4
+    tmp5 = np.copy(np.transpose(v.xov, (1, 2, 0))) * -1
+    tmp5 += tmp0
+    del tmp0
+    tmp6 = einsum(tmp5, (0, 1, 2), tmp1, (3, 4, 2), (3, 0, 4, 1)) * 2
+    del tmp1, tmp5
+    tmp7 += tmp6
+    del tmp6
+    t2new += tmp7 * -1
+    t2new += np.transpose(tmp7, (1, 0, 3, 2)) * -1
+    del tmp7
+
+    return {"t2new": t2new}
+
diff --git a/ebcc/codegen/RDFwrwCCD.py b/ebcc/codegen/RDFwrwCCD.py
@@ -0,0 +1,96 @@
+"""Code generated by `albert` version 0.0.0.
+
+ * date: 2024-12-18T11:58:51.658946
+ * 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(tmp0, (0, 1, 2, 3), v.xov, (4, 0, 3), (1, 2, 4)) * 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.xov, (0, 1, 2), v.xov, (0, 3, 4), (3, 1, 4, 2))
+    t2new = np.copy(np.transpose(tmp0, (1, 0, 3, 2)))
+    tmp1 = einsum(t2, (0, 1, 2, 3), v.xov, (4, 1, 2), (0, 3, 4))
+    t2new += einsum(tmp1, (0, 1, 2), tmp1, (3, 4, 2), (0, 3, 1, 4))
+    tmp2 = einsum(f.oo, (0, 1), t2, (2, 1, 3, 4), (0, 2, 3, 4))
+    t2new += np.transpose(tmp2, (0, 1, 3, 2)) * -1
+    t2new += np.transpose(tmp2, (1, 0, 2, 3)) * -1
+    del tmp2
+    tmp3 = einsum(t2, (0, 1, 2, 3), f.vv, (4, 3), (0, 1, 4, 2))
+    t2new += np.transpose(tmp3, (0, 1, 3, 2))
+    t2new += np.transpose(tmp3, (1, 0, 2, 3))
+    del tmp3
+    tmp4 = einsum(tmp1, (0, 1, 2), v.xov, (2, 3, 4), (0, 3, 1, 4))
+    tmp10 = np.copy(tmp4)
+    del tmp4
+    tmp5 = einsum(v.xoo, (0, 1, 2), v.xvv, (0, 3, 4), (1, 2, 3, 4))
+    tmp8 = np.copy(np.transpose(tmp5, (1, 0, 3, 2)))
+    del tmp5
+    tmp6 = np.copy(np.transpose(v.xov, (1, 2, 0)))
+    tmp6 += tmp1 * -1
+    del tmp1
+    tmp7 = einsum(tmp6, (0, 1, 2), v.xov, (2, 3, 4), (3, 0, 4, 1)) * 2
+    del tmp6
+    tmp8 += np.transpose(tmp7, (1, 0, 3, 2)) * -1
+    del tmp7
+    tmp9 = einsum(t2, (0, 1, 2, 3), tmp8, (4, 1, 5, 3), (0, 4, 2, 5))
+    del tmp8
+    tmp10 += tmp9
+    del tmp9
+    t2new += tmp10 * -1
+    t2new += np.transpose(tmp10, (1, 0, 3, 2)) * -1
+    del tmp10
+    tmp11 = einsum(tmp0, (0, 1, 2, 3), t2, (4, 1, 5, 2), (4, 0, 5, 3))
+    tmp12 = einsum(tmp11, (0, 1, 2, 3), t2, (4, 1, 3, 5), (0, 4, 2, 5))
+    del tmp11
+    t2new += tmp12
+    t2new += np.transpose(tmp12, (1, 0, 3, 2))
+    del tmp12
+    tmp13 = np.copy(np.transpose(tmp0, (1, 0, 2, 3)))
+    tmp13 += np.transpose(tmp0, (1, 0, 3, 2)) * -0.5
+    del tmp0
+    tmp14 = einsum(t2, (0, 1, 2, 3), tmp13, (1, 4, 5, 3), (0, 4, 2, 5)) * 2
+    del tmp13
+    t2new += einsum(tmp14, (0, 1, 2, 3), t2, (4, 1, 5, 3), (0, 4, 2, 5)) * 2
+    del tmp14
+
+    return {"t2new": t2new}
+