From 8c4e5a3b159105323da2c5003e07f9fa8efc25d3 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 1 Mar 2021 13:15:21 +0100 Subject: [PATCH] HF --- src/scf_utils/roothaan_hall_scf.irp.f | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/scf_utils/roothaan_hall_scf.irp.f b/src/scf_utils/roothaan_hall_scf.irp.f index 1406d603..5f445ad6 100644 --- a/src/scf_utils/roothaan_hall_scf.irp.f +++ b/src/scf_utils/roothaan_hall_scf.irp.f @@ -23,6 +23,10 @@ END_DOC error_matrix_DIIS(ao_num,ao_num,max_dim_DIIS) & ) + Fock_matrix_DIIS = 0.d0 + error_matrix_DIIS = 0.d0 + mo_coef_save = 0.d0 + call write_time(6) print*,'Energy of the guess = ',SCF_energy @@ -308,6 +312,7 @@ END_DOC do k=1,dim_DIIS if (dabs(X_vector_DIIS(k)) < 1.d-10) cycle do i=1,ao_num + ! FPE here Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + & X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1) enddo