From e634e84e8785511ae82ffceee07ae7f68ed7ca33 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 20 Feb 2019 18:27:58 +0100 Subject: [PATCH] Spindet_space ok with frozen core --- CI/Spindeterminant_space.ml | 5 +---- MOBasis/MOBasis.ml | 6 +++--- 2 files changed, 4 insertions(+), 7 deletions(-) diff --git a/CI/Spindeterminant_space.ml b/CI/Spindeterminant_space.ml index e2dc238..38ca23e 100644 --- a/CI/Spindeterminant_space.ml +++ b/CI/Spindeterminant_space.ml @@ -30,10 +30,7 @@ let fci_of_mo_basis ?(frozen_core=true) mo_basis elec_num = let occ_mask = m (MOClass.core_mos mo_class) and active_mask = m (MOClass.active_mos mo_class) in - let neg_active_mask = Z.neg active_mask in -Format.printf "%a\n" Util.pp_bitstring occ_mask; -Format.printf "%a\n" Util.pp_bitstring active_mask; -Format.printf "%a\n" Util.pp_bitstring neg_active_mask; + let neg_active_mask = Z.lognot active_mask in let spindets = Util.bit_permtutations elec_num mo_num |> List.filter (fun b -> Z.logand neg_active_mask b = occ_mask) diff --git a/MOBasis/MOBasis.ml b/MOBasis/MOBasis.ml index 8c0eec9..20c6ac6 100644 --- a/MOBasis/MOBasis.ml +++ b/MOBasis/MOBasis.ml @@ -173,7 +173,7 @@ let of_rhf hf = for i = 1 to 5 do e := !e +. 2. *. (t.{i,i} +. v.{i,i}) done; - Printf.printf "Energy Mono = %20.15f\n" !e; + Printf.printf "Energy one-e = %20.15f\n" !e; let e2 = ref 0. in for i = 1 to 5 do for j = i+1 to 5 do @@ -186,8 +186,8 @@ let of_rhf hf = e2 := !e2 +. ERI.get_phys g i j i j done; done; - Printf.printf "Energy bi = %20.15f\n" !e2; - Printf.printf "Energy = %20.15f\n" (Si.nuclear_repulsion simulation +. !e +. !e2) + Printf.printf "Energy two-e = %20.15f\n" !e2; + Printf.printf "Energy = %20.15f\n" (Si.nuclear_repulsion simulation +. !e +. !e2) in result