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Added Schwartz in AOs

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This commit is contained in:
Anthony Scemama 2015-11-16 20:13:06 +01:00
parent 0c84015982
commit 1e336aeca1
2 changed files with 7 additions and 3 deletions
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2
plugins/Hartree_Fock/EZFIO.cfg
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@ -12,7 +12,7 @@ default: 200
[level_shift] [level_shift]
type: Positive_float type: Positive_float
doc: Energy shift on the virtual MOs doc: Energy shift on the virtual MOs to improve SCF convergence
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 0.0 default: 0.0

8
src/Integrals_Bielec/ao_bi_integrals.irp.f
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@ -378,8 +378,9 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
!$OMP DEFAULT(NONE) & !$OMP DEFAULT(NONE) &
!$OMP SHARED (ao_num, jl_pairs, ao_integrals_map,thresh, & !$OMP SHARED (ao_num, jl_pairs, ao_integrals_map,thresh, &
!$OMP cpu_1,wall_1,lock, lmax,n_centers,ao_nucl, & !$OMP cpu_1,wall_1,lock, lmax,n_centers,ao_nucl, &
!$OMP ao_overlap_abs,ao_overlap,abort_here, & !$OMP ao_overlap_abs,ao_overlap,abort_here, &
!$OMP wall_0,progress_bar,progress_value) !$OMP wall_0,progress_bar,progress_value, &
!$OMP ao_bielec_integral_schwartz)
allocate(buffer_i(size_buffer)) allocate(buffer_i(size_buffer))
allocate(buffer_value(size_buffer)) allocate(buffer_value(size_buffer))
@ -418,6 +419,9 @@ IRP_ENDIF
if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then
cycle cycle
endif endif
if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh ) then
cycle
endif
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
integral = ao_bielec_integral(i,k,j,l) integral = ao_bielec_integral(i,k,j,l)
if (abs(integral) < thresh) then if (abs(integral) < thresh) then