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Code Issues Releases Wiki Activity

Fixed slow SCF

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This commit is contained in:
Anthony Scemama 2018-12-25 17:48:55 +01:00
parent 327c4ace53
commit 916e87951d
2 changed files with 2 additions and 2 deletions
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2
src/hartree_fock/fock_matrix_hf.irp.f
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@ -119,7 +119,7 @@
ao_bi_elec_integral_alpha_tmp = 0.d0
ao_bi_elec_integral_beta_tmp = 0.d0
!$OMP DO SCHEDULE(dynamic,64)
!$OMP DO SCHEDULE(static,1)
!DIR$ NOVECTOR
do i8=0_8,ao_integrals_map%map_size
n_elements = n_elements_max

2
src/scf_utils/roothaan_hall_scf.irp.f
View File

@ -103,7 +103,7 @@ END_DOC
do while (Delta_energy_SCF .ge. 0.d0)
mo_coef(1:ao_num,1:mo_tot_num) = mo_coef_save
TOUCH mo_coef
level_shift = level_shift + 0.1d0
level_shift = level_shift * 2.0d0
mo_coef(1:ao_num,1:mo_tot_num) = eigenvectors_Fock_matrix_MO(1:ao_num,1:mo_tot_num)
TOUCH mo_coef level_shift
Delta_Energy_SCF = SCF_energy - energy_SCF_previous