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Converge MRCC to 1.e-6

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This commit is contained in:
Anthony Scemama 2016-11-17 23:28:37 +01:00
parent 816abadda8
commit 278c961c0f
4 changed files with 14 additions and 2 deletions
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6
plugins/MP2/mp2.irp.f
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@ -1,4 +1,10 @@
program mp2 program mp2
no_vvvv_integrals = .True.
SOFT_TOUCH no_vvvv_integrals
call run
end
subroutine run
implicit none implicit none
double precision, allocatable :: pt2(:), norm_pert(:) double precision, allocatable :: pt2(:), norm_pert(:)
double precision :: H_pert_diag, E_old double precision :: H_pert_diag, E_old

6
plugins/MP2/mp2_wf.irp.f
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@ -1,4 +1,10 @@
program mp2_wf program mp2_wf
no_vvvv_integrals = .True.
SOFT_TOUCH no_vvvv_integrals
call run
end
subroutine run
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Save the MP2 wave function ! Save the MP2 wave function

2
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -761,7 +761,7 @@ END_PROVIDER
print *, "res ", k, res print *, "res ", k, res
end if end if
if(res < 1d-9) exit if(res < 1d-6) exit
end do end do
norm = 0.d0 norm = 0.d0

2
tests/bats/cassd.bats
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@ -13,7 +13,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]" qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]"
qp_run cassd_zmq $INPUT qp_run cassd_zmq $INPUT
energy="$(ezfio get cas_sd_zmq energy_pt2)" energy="$(ezfio get cas_sd_zmq energy_pt2)"
eq $energy -76.2311177912495 2.E-5 eq $energy -76.23109 2.E-5
ezfio set determinants n_det_max 2048 ezfio set determinants n_det_max 2048
ezfio set determinants read_wf True ezfio set determinants read_wf True