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Anthony Scemama 2021-03-01 13:15:21 +01:00
parent 4272bb73ae
commit 8c4e5a3b15
1 changed files with 5 additions and 0 deletions
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src/scf_utils/roothaan_hall_scf.irp.f
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@ -23,6 +23,10 @@ END_DOC
error_matrix_DIIS(ao_num,ao_num,max_dim_DIIS) & 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) call write_time(6)
print*,'Energy of the guess = ',SCF_energy print*,'Energy of the guess = ',SCF_energy
@ -308,6 +312,7 @@ END_DOC
do k=1,dim_DIIS do k=1,dim_DIIS
if (dabs(X_vector_DIIS(k)) < 1.d-10) cycle if (dabs(X_vector_DIIS(k)) < 1.d-10) cycle
do i=1,ao_num do i=1,ao_num
! FPE here
Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + & Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + &
X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1) X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1)
enddo enddo