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Anthony Scemama 2018-01-10 16:54:12 +01:00
parent 5e54333e0f
commit 09ec85f5e9
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plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f
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@ -15,6 +15,8 @@ END_DOC
integer :: i,j integer :: i,j
double precision, allocatable :: mo_coef_save(:,:) double precision, allocatable :: mo_coef_save(:,:)
PROVIDE ao_md5 mo_occ level_shift
allocate(mo_coef_save(ao_num,mo_tot_num), & allocate(mo_coef_save(ao_num,mo_tot_num), &
Fock_matrix_DIIS (ao_num,ao_num,max_dim_DIIS), & Fock_matrix_DIIS (ao_num,ao_num,max_dim_DIIS), &
error_matrix_DIIS(ao_num,ao_num,max_dim_DIIS) & error_matrix_DIIS(ao_num,ao_num,max_dim_DIIS) &