added test in fci_tc_bi_ortho

src/fci_tc_bi/13.fci_tc_bi_ortho.bats

@@ -0,0 +1,26 @@
+#!/usr/bin/env bats
+
+source $QP_ROOT/tests/bats/common.bats.sh
+source $QP_ROOT/quantum_package.rc
+
+
+function run_O() {
+  qp set_file O_tc_scf 
+  FILE=O_tc_scf/tc_bi_ortho/psi_l_coef_bi_ortho.gz
+  if test -f "$FILE"; then
+    rm O_tc_scf/tc_bi_ortho/psi*
+  fi
+  qp set determinants n_det_max 20000
+  file=${EZFIO_FILE}.fci_tc_bi_ortho.out
+  qp run fci_tc_bi_ortho | tee $file
+  eref=-74.971188861115309
+  energy="$(grep 'E(before) +rPT2   =' $file | tail -1 | cut -d '=' -f 2)"
+  eq $energy $eref 1e-4
+}
+
+
+@test "O" {
+ run_O 
+}
+
+

src/tc_bi_ortho/12.tc_bi_ortho.bats

@@ -7,9 +7,9 @@ source $QP_ROOT/quantum_package.rc
 function run_Ne() {
   qp set_file Ne_tc_scf 
   qp run cisd 
-  qp run tc_bi_ortho | tee Ne.ezfio.cisd_tc_bi_ortho.out  
+  qp run tc_bi_ortho | tee Ne_tc_scf.cisd_tc_bi_ortho.out  
   eref=-128.77020441279302
-  energy="$(grep "eigval_right_tc_bi_orth =" Ne.ezfio.cisd_tc_bi_ortho.out)"
+  energy="$(grep "eigval_right_tc_bi_orth =" Ne_tc_scf.cisd_tc_bi_ortho.out)"
   eq $energy $eref 1e-6
 }
 
@@ -18,3 +18,32 @@ function run_Ne() {
  run_Ne 
 }
 
+
+function run_C() {
+  qp set_file C_tc_scf 
+  qp run cisd 
+  qp run tc_bi_ortho | tee C_tc_scf.cisd_tc_bi_ortho.out  
+  eref=-37.757536149952514
+  energy="$(grep "eigval_right_tc_bi_orth =" C_tc_scf.cisd_tc_bi_ortho.out)"
+  eq $energy $eref 1e-6
+}
+
+
+@test "C" {
+ run_C 
+}
+
+function run_O() {
+  qp set_file C_tc_scf 
+  qp run cisd 
+  qp run tc_bi_ortho | tee O_tc_scf.cisd_tc_bi_ortho.out  
+  eref=-74.908518517716161
+  energy="$(grep "eigval_right_tc_bi_orth =" O_tc_scf.cisd_tc_bi_ortho.out)"
+  eq $energy $eref 1e-6
+}
+
+
+@test "O" {
+ run_O 
+}
+

src/tc_scf/11.tc_scf.bats

@@ -9,11 +9,13 @@ function run_Ne() {
   echo Ne > Ne.xyz
   qp create_ezfio -b cc-pcvdz Ne.xyz -o Ne_tc_scf
   qp run scf 
+
+  qp set ao_two_e_erf_ints mu_erf 0.87
+  qp set tc_keywords j1b_type 3
+  qp set tc_keywords j1b_pen [1.5] 
   qp set tc_keywords bi_ortho True 
   qp set tc_keywords test_cycle_tc True
-  qp set ao_two_e_erf_ints mu_erf 0.87 
+
-  qp set tc_keywords j1b_pen [1.5]
-  qp set tc_keywords j1b_type 3 
   qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out 
   eref=-128.552134
   energy="$(qp get tc_scf bitc_energy)"
@@ -25,3 +27,75 @@ function run_Ne() {
  run_Ne 
 }
 
+function run_C() {
+  rm -rf C_tc_scf
+  echo C  > C.xyz
+  qp create_ezfio -b cc-pcvdz C.xyz -o C_tc_scf -m 3
+  qp run scf 
+
+  qp set ao_two_e_erf_ints mu_erf 0.87
+  qp set tc_keywords j1b_type 3
+  qp set tc_keywords j1b_pen [1.5] 
+  qp set tc_keywords bi_ortho True 
+  qp set tc_keywords test_cycle_tc True
+
+  qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out 
+  eref=-37.691254356408791
+  energy="$(qp get tc_scf bitc_energy)"
+  eq $energy $eref 1e-6
+}
+
+
+@test "C" {
+ run_C 
+}
+
+
+function run_O() {
+  rm -rf O_tc_scf
+  echo O  > O.xyz
+  qp create_ezfio -b cc-pcvdz O.xyz -o O_tc_scf -m 3
+  qp run scf 
+
+  qp set ao_two_e_erf_ints mu_erf 0.87
+  qp set tc_keywords j1b_type 3
+  qp set tc_keywords j1b_pen [1.5] 
+  qp set tc_keywords bi_ortho True 
+  qp set tc_keywords test_cycle_tc True
+
+  qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out 
+  eref=-74.814687229354590
+  energy="$(qp get tc_scf bitc_energy)"
+  eq $energy $eref 1e-6
+}
+
+
+@test "O" {
+ run_O 
+}
+
+
+
+function run_ch2() {
+  rm -rf ch2_tc_scf
+  cp ${QP_ROOT}/tests/input/ch2.xyz .
+  qp create_ezfio -b "C:cc-pcvdz|H:cc-pvdz" ch2.xyz -o ch2_tc_scf 
+  qp run scf 
+
+  qp set ao_two_e_erf_ints mu_erf 0.87
+  qp set tc_keywords j1b_type 3
+  qp set tc_keywords j1b_pen '[1.5,10000,10000]'
+  qp set tc_keywords bi_ortho True
+  qp set tc_keywords test_cycle_tc True
+
+  qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out 
+  eref=-38.903247818077737
+  energy="$(qp get tc_scf bitc_energy)"
+  eq $energy $eref 1e-6
+}
+
+
+@test "ch2" {
+ run_ch2 
+}
+

tests/input/ch2.xyz

@@ -0,0 +1,5 @@
+3
+
+C                    6.000000     0.000000     0.000000     0.173480
+H                    1.000000     0.000000    -0.861500    -0.520430
+H                    1.000000     0.000000     0.861500    -0.520430