Save cycle count (pyscf#1351)

* Add a class to save iteration information and apply it to CCSD. Signed-off-by: Kazuhito Matsuda <[email protected]> * Reflect comments. Signed-off-by: Kazuhito Matsuda <[email protected]> * Simplify the storage of iteration info in ccsd --------- Signed-off-by: Kazuhito Matsuda <[email protected]> Co-authored-by: Qiming Sun <[email protected]>
sunqm · Aug 26, 2024 · b81f4ac · b81f4ac
1 parent e678ddc
commit b81f4ac
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Showing 2 changed files with 13 additions and 8 deletions.
diff --git a/pyscf/cc/__init__.py b/pyscf/cc/__init__.py
@@ -54,8 +54,8 @@
 
 Saved results
 
-    converged : bool
-        CCSD converged or not
+    iterinfo : common.IterationInfo
+        Information about iteration (see pyscf.common.Iteration in detail)
     e_tot : float
         Total CCSD energy (HF + correlation)
     t1, t2 :

diff --git a/pyscf/cc/ccsd.py b/pyscf/cc/ccsd.py
@@ -65,7 +65,8 @@ def kernel(mycc, eris=None, t1=None, t2=None, max_cycle=50, tol=1e-8,
     else:
         adiis = None
 
-    conv = False
+    converged = False
+    mycc.cycles = 0
     for istep in range(max_cycle):
         t1new, t2new = mycc.update_amps(t1, t2, eris)
         if callback is not None:
@@ -83,14 +84,15 @@ def kernel(mycc, eris=None, t1=None, t2=None, max_cycle=50, tol=1e-8,
         t1new = t2new = None
         t1, t2 = mycc.run_diis(t1, t2, istep, normt, eccsd-eold, adiis)
         eold, eccsd = eccsd, mycc.energy(t1, t2, eris)
+        mycc.cycles = istep + 1
         log.info('cycle = %d  E_corr(%s) = %.15g  dE = %.9g  norm(t1,t2) = %.6g',
                  istep+1, name, eccsd, eccsd - eold, normt)
         cput1 = log.timer(f'{name} iter', *cput1)
         if abs(eccsd-eold) < tol and normt < tolnormt:
-            conv = True
+            converged = True
             break
     log.timer(name, *cput0)
-    return conv, eccsd, t1, t2
+    return converged, eccsd, t1, t2
 
 
 def update_amps(mycc, t1, t2, eris):
@@ -891,10 +893,10 @@ class CCSDBase(lib.StreamObject):
             callback function can access all local variables in the current
             environment.
 
-    Saved results
+    Saved results:
 
         converged : bool
-            CCSD converged or not
+            Whether the CCSD iteration converged
         e_corr : float
             CCSD correlation correction
         e_tot : float
@@ -903,6 +905,8 @@ class CCSDBase(lib.StreamObject):
             T amplitudes t1[i,a], t2[i,j,a,b]  (i,j in occ, a,b in virt)
         l1, l2 :
             Lambda amplitudes l1[i,a], l2[i,j,a,b]  (i,j in occ, a,b in virt)
+        cycles : int
+            The number of iteration cycles performed
     '''
 
     max_cycle = getattr(__config__, 'cc_ccsd_CCSD_max_cycle', 50)
@@ -929,7 +933,7 @@ class CCSDBase(lib.StreamObject):
         'diis_start_cycle', 'diis_start_energy_diff', 'direct',
         'async_io', 'incore_complete', 'cc2', 'callback',
         'mol', 'verbose', 'stdout', 'frozen', 'level_shift',
-        'mo_coeff', 'mo_occ', 'converged', 'converged_lambda', 'emp2', 'e_hf',
+        'mo_coeff', 'mo_occ', 'cycles', 'converged_lambda', 'emp2', 'e_hf',
         'e_corr', 't1', 't2', 'l1', 'l2', 'chkfile',
     }
 
@@ -959,6 +963,7 @@ def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None):
         self.mo_coeff = mo_coeff
         self.mo_occ = mo_occ
         self.converged = False
+        self.cycles = None
         self.converged_lambda = False
         self.emp2 = None
         self.e_hf = None