mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-24 21:41:46 +02:00
Converge MRCC to 1.e-6
This commit is contained in:
parent
816abadda8
commit
278c961c0f
@ -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
|
||||||
|
@ -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
|
||||||
|
@ -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
|
||||||
|
@ -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
|
||||||
|
Loading…
Reference in New Issue
Block a user