From 26eefad8fe8df4045e4b877407a5f83f6a60e916 Mon Sep 17 00:00:00 2001 From: Basil Ibrahim Date: Fri, 6 Dec 2024 14:30:35 +0000 Subject: [PATCH] Remove debug prints --- vayesta/ewf/ufragment.py | 15 +-------------- 1 file changed, 1 insertion(+), 14 deletions(-) diff --git a/vayesta/ewf/ufragment.py b/vayesta/ewf/ufragment.py index 26ebc03f..a015d9d6 100644 --- a/vayesta/ewf/ufragment.py +++ b/vayesta/ewf/ufragment.py @@ -47,7 +47,6 @@ def get_fragment_energy(self, c1, c2, hamil=None, fock=None, axis1="fragment", c pxa, pxb = self.get_overlap("proj|cluster-occ") oaf, obf = np.s_[: pxa.shape[0]], np.s_[: pxb.shape[0]] - # Doubles energy # TODO: loop to reduce memory? if hamil is None: @@ -66,25 +65,12 @@ def get_fragment_energy(self, c1, c2, hamil=None, fock=None, axis1="fragment", c assert len(c2) == 4 caa, cab, cba, cbb = c2 - print('caa: ', caa.shape) - print('cab: ', cab.shape) - print('cba: ', cba.shape) - print('cbb: ', cbb.shape) - # Remove padding caa = caa[oaf, oa, va, va] cab = cab[oaf, ob, va, vb] cba = cba[obf, oa, vb, va] cbb = cbb[obf, ob, vb, vb] - print("pxa: ", pxa.shape) - print("gaa: ", gaa.shape) - print("caa: ", caa.shape) - print("gab: ", gab.shape) - print("cab: ", cab.shape) - print("gbb: ", gbb.shape) - print("cbb: ", cbb.shape) - print("pxb: ", pxb.shape) if c2ba_order == "ab": cba = cba.transpose(1, 0, 3, 2) e_doubles = ( @@ -95,6 +81,7 @@ def get_fragment_energy(self, c1, c2, hamil=None, fock=None, axis1="fragment", c + einsum("xi,xjab,iajb", pxa, cab, gab) / 2 + einsum("xi,xjab,jbia", pxb, cba, gab) / 2 ) + else: assert len(c2) == 3 caa, cab, cbb = c2