added basis correction and test

src/basis_correction/51.basis_c.bats

@@ -0,0 +1,63 @@
+#!/usr/bin/env bats
+
+source $QP_ROOT/tests/bats/common.bats.sh
+source $QP_ROOT/quantum_package.rc
+
+function run() {
+  thresh=$2
+  test_exe fci || skip
+  qp edit --check
+  qp set perturbation do_pt2 False
+  qp set determinants n_det_max 8000
+  qp set determinants n_states  1
+  qp set davidson threshold_davidson 1.e-10
+  qp set davidson n_states_diag 8
+  qp run fci 
+  energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
+  eq $energy1 $1 $thresh
+}
+
+
+function run_md() {
+  thresh=$2
+  qp set mu_of_r mu_of_r_potential cas_ful
+  file_out=${EZFIO_FILE}.basis_corr.out
+  qp run basis_correction | tee $file_out 
+  energy1="$(grep 'ECMD SU-PBE-OT     , state    1  =' ${file_out} | cut -d '=' -f 2)"
+  eq $energy1 $1 $thresh
+}
+
+function run_sd() {
+  thresh=$2
+  qp set mu_of_r mu_of_r_potential hf
+  qp set_frozen_core
+  file_out=${EZFIO_FILE}.basis_corr.out
+  qp run basis_correction | tee $file_out 
+  energy1="$(grep 'ECMD PBE-UEG       , state    1  =' ${file_out} | cut -d '=' -f 2)"
+  eq $energy1 $1 $thresh
+}
+
+@test "O2 CAS" {  
+  qp set_file o2_cas.gms.ezfio
+  qp set_mo_class -c "[1-2]" -a "[3-10]" -d "[11-46]"
+  run -149.72435425 3.e-4 10000
+  qp set_mo_class -c "[1-2]" -a "[3-10]" -v "[11-46]"
+  run_md -0.1160222327 1.e-6 
+}
+
+
+@test "LiF RHF" {  
+  qp set_file lif.ezfio 
+  run_sd -0.0649431665 1.e-6 
+}
+
+@test "F ROHF" {  
+  qp set_file f.ezfio 
+  run_sd -0.0355395041 1.e-6 
+}
+
+@test "Be RHF" {  
+  qp set_file be.ezfio 
+  run_sd -0.0325139011 1.e-6 
+}
+

src/ezfio_files/00.create.bats

@@ -49,6 +49,18 @@ function run {
   run hcn.xyz 1 0 aug-cc-pvdz
 }
 
+@test "LiF" {
+  run lif.xyz 1 0 cc-pvtz
+}
+
+@test "F" {
+  run f.xyz 2 0 cc-pvtz
+}
+
+@test "Be" {
+  run be.xyz 1 0 cc-pvtz
+}
+
 @test "N2" {
   run n2.xyz 1 0 cc-pvtz
 }

src/ezfio_files/01.convert.bats

@@ -25,3 +25,9 @@ function run {
   run cu_nh3_4_2plus.gms.out  cu_nh3_4_2plus.ezfio
   qp set scf_utils thresh_scf 1.e-10
 }
+
+@test "O2 CAS GAMESS" { # 1.38541s
+  run o2_cas.gms.out  o2_cas.gms.ezfio
+  qp set scf_utils thresh_scf 1.e-10
+  qp set_mo_class -c "[1-2]" -a "[3-10]" -v "[11-46]"
+}

src/hartree_fock/10.hf.bats

@@ -21,6 +21,19 @@ function run() {
   run b2_stretched.ezfio -48.9950585434279
 }
 
+@test "LiF" { # 3 s
+  run lif.ezfio -106.9801081911955
+}
+
+@test "Be" { # 3 s
+  run be.ezfio -14.57287346825270
+}
+
+@test "F" { # 3 s
+  run f.ezfio -99.40093527229389
+}
+
+
 @test "SiH2_3B1" { # 0.539000  1.51094s
   run sih2_3b1.ezfio -289.9654718453571
 }

src/two_body_rdm/test_2_rdm.irp.f

@@ -2,12 +2,7 @@ program test_2_rdm
  implicit none
  read_wf = .True.
  touch read_wf 
-! call routine_active_only
+ call routine_active_only
-! call routine_full_mos
+ call routine_full_mos
- call routine
 end
 
-subroutine routine
- implicit none 
- provide act_2_rdm_ab_mo
-end

tests/input/be.xyz

@@ -0,0 +1 @@
+Be

tests/input/f.xyz

@@ -0,0 +1 @@
+F

tests/input/lif.xyz

@@ -0,0 +1,4 @@
+2
+
+Li   0. 0. 1.56359565 
+F    0. 0. 0.