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quantum_package
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This commit is contained in:
Anthony Scemama 2016-12-19 14:24:43 +01:00
parent d5eb7a1963
commit 0653c435cd
2 changed files with 2 additions and 2 deletions
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2
src/Davidson/u0Hu0.irp.f
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@ -380,7 +380,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
enddo
!$OMP END DO
!$OMP DO SCHEDULE(static,1) COLLAPSE(2)
!$OMP DO SCHEDULE(dynamic)
do sh=1,shortcut(0,1)
do sh2=1,shortcut(0,1)
if (sh==sh2) cycle

2
tests/bats/pseudo.bats
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@ -48,6 +48,6 @@ function run_FCI_ZMQ() {
@test "FCI H2O VDZ pseudo" {
qp_set_mo_class h2o_pseudo.ezfio -core "[1]" -act "[2-12]" -del "[13-23]"
run_FCI_ZMQ h2o_pseudo.ezfio 2000 -17.035547572687399 -17.035583407558221
run_FCI_ZMQ h2o_pseudo.ezfio 2000 -17.0399584106077 -17.0400170044515
}