LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00
Code Issues Releases Wiki Activity

changed lambda mrcc

Browse Source
This commit is contained in:
Anthony Scemama 2016-03-31 10:59:46 +02:00
parent 9ccfca6a07
commit 2cd7922b81
2 changed files with 9 additions and 9 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

12
plugins/MRCC_Utils/mrcc_utils.irp.f
View File

@ -22,12 +22,12 @@ BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
i_pert_count += 1 i_pert_count += 1
lambda_mrcc(k,i) = 0.d0 lambda_mrcc(k,i) = 0.d0
endif endif
double precision, parameter :: x = 2.d0 ! double precision, parameter :: x = 2.d0
if (lambda_mrcc(k,i) > x) then ! if (lambda_mrcc(k,i) > x) then
lambda_mrcc(k,i) = x ! lambda_mrcc(k,i) = x
else if (lambda_mrcc(k,i) < -x) then ! else if (lambda_mrcc(k,i) < -x) then
lambda_mrcc(k,i) = -x ! lambda_mrcc(k,i) = -x
endif ! endif
enddo enddo
enddo enddo

6
tests/bats/qp.bats
View File

@ -53,7 +53,7 @@ function test_exe() {
} }
function run_HF() { function run_HF() {
thresh=1.e-8 thresh=1.e-7
test_exe SCF || skip test_exe SCF || skip
ezfio set_file $1 ezfio set_file $1
ezfio set hartree_fock thresh_scf 1.e-10 ezfio set hartree_fock thresh_scf 1.e-10
@ -155,7 +155,7 @@ function run_all_1h_1p() {
ezfio set determinants read_wf True ezfio set determinants read_wf True
qp_run mrcc_cassd $INPUT qp_run mrcc_cassd $INPUT
energy="$(ezfio get mrcc_cassd energy)" energy="$(ezfio get mrcc_cassd energy)"
eq $energy -76.2289109271715 1.E-3 eq $energy -76.2288641014933E+02 1.e-4
} }
@ -166,7 +166,7 @@ function run_all_1h_1p() {
} }
@test "SCF H2O VDZ pseudo" { @test "SCF H2O VDZ pseudo" {
run_HF h2o_pseudo.ezfio -0.169483703904991E+02 run_HF h2o_pseudo.ezfio -16.9483705
} }
@test "FCI H2O VDZ pseudo" { @test "FCI H2O VDZ pseudo" {