fix: more Fortran function calls.

piecuch-group · Oct 25, 2024 · 59f4a17 · 59f4a17
1 parent 8305c73
commit 59f4a17
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Showing 2 changed files with 1 addition and 10 deletions.
diff --git a/ccpy/cc/cc4.py b/ccpy/cc/cc4.py
@@ -5,7 +5,7 @@
 from ccpy.hbar.hbar_ccs import get_pre_ccs_intermediates, get_ccs_intermediates_opt
 from ccpy.hbar.hbar_ccsd import get_ccsd_intermediates
 from ccpy.hbar.hbar_cc4 import get_cc4_intermediates
-from ccpy.lib.core import cc_loops2, cc4_loops
+from ccpy.lib.core import cc_loops2
 
 def update(T, dT, H, X, shift, flag_RHF, system):
 

diff --git a/ccpy/moments/creomcc23.py b/ccpy/moments/creomcc23.py
@@ -5,7 +5,6 @@
 from ccpy.hbar.diagonal import aaa_H3_aaa_diagonal, abb_H3_abb_diagonal, aab_H3_aab_diagonal, bbb_H3_bbb_diagonal
 from ccpy.lib.core import crcc_loops
 
-
 def calc_creomcc23(T, R, L, r0, omega, corr_energy, H, H0, system, use_RHF=False):
     """
     Calculate the ground-state CR-EOMCC(2,3) correction to the EOMCCSD energy.
@@ -87,14 +86,6 @@ def calc_creomcc23(T, R, L, r0, omega, corr_energy, H, H0, system, use_RHF=False
         I2B_vooo = H.ab.vooo - np.einsum("me,aeij->amij", H.b.ov, T.ab, optimize=True)
         I2C_vooo = H.bb.vooo - np.einsum("me,cekj->cmkj", H.b.ov, T.bb, optimize=True)
         I2B_ovoo = H.ab.ovoo - np.einsum("me,ebij->mbij", H.a.ov, T.ab, optimize=True)
-        (
-            chi2B_vvov,
-            chi2B_vooo,
-            chi2C_vvvo,
-            chi2C_vooo,
-            chi2B_vvvo,
-            chi2B_ovoo,
-        ) = calc_eomcc23c_intermediates(T, R, H)
         dA_abb, dB_abb, dC_abb, dD_abb, ddA_abb, ddB_abb, ddC_abb, ddD_abb = crcc_loops.creomcc23c_opt(
                                                                               omega, r0, T.ab, T.bb, R.ab, R.bb, L.a, L.b, L.ab, L.bb,
                                                                               I2B_vooo, I2C_vooo, I2B_ovoo, H.ab.vvov, H.bb.vvov,