Added tests for CIS and CISD

src/cis/30.cis.bats

@@ -0,0 +1,38 @@
+#!/usr/bin/env bats
+
+source $QP_ROOT/tests/bats/common.bats.sh
+
+function run_CIS() {
+  thresh=5.e-9
+  test_exe cis || skip
+  qp_edit -c $1
+  ezfio set_file $1
+  ezfio set determinants n_states  3
+  ezfio set davidson threshold_davidson 1.e-10
+
+  qp_run cis $1
+  energy1="$(ezfio get cis energy | tr '[]' ' ' | cut -d ',' -f 1)"
+  energy2="$(ezfio get cis energy | tr '[]' ' ' | cut -d ',' -f 2)"
+  energy3="$(ezfio get cis energy | tr '[]' ' ' | cut -d ',' -f 3)"
+  eq $energy1 $2 $thresh
+  eq $energy2 $3 $thresh
+  eq $energy3 $4 $thresh
+}
+
+
+
+#=== H2O
+
+@test "qp_set_mo_class H2O cc-pVDZ" {
+  qp_set_mo_class h2o.ezfio -core "[1]" -act "[2-12]" -del "[13-24]"
+}
+
+@test "CIS H2O cc-pVDZ" {
+  run_CIS h2o.ezfio -76.0270218693035 -75.6812512934229 -75.6174524564961
+}
+
+@test "CIS H2O VDZ pseudo" {
+  qp_set_frozen_core h2o_pseudo.ezfio
+  run_CIS h2o_pseudo.ezfio -16.9483703905542 -16.5790993717898 -16.5074569116264
+}
+

src/cis/EZFIO.cfg

@@ -1,6 +1,8 @@
 [energy]
 type: double precision
-doc: Variational CIS energy
+doc: Variational |CIS| energy
 interface: ezfio
+size: (determinants.n_states)
+
 
 

src/cis/cis.irp.f

@@ -18,6 +18,7 @@ subroutine run
    print *,  'energy  = ',CI_energy(i) 
    print *,  'E_corr  = ',CI_electronic_energy(i) - ref_bitmask_energy
   enddo
+  call ezfio_set_cis_energy(CI_energy)
   psi_coef = ci_eigenvectors
   SOFT_TOUCH psi_coef
   call save_wavefunction

src/cisd/30.cisd.bats

@@ -0,0 +1,36 @@
+#!/usr/bin/env bats
+
+source $QP_ROOT/tests/bats/common.bats.sh
+
+function run_CISD() {
+  thresh=5.e-9
+  test_exe cisd || skip
+  qp_edit -c $1
+  ezfio set_file $1
+  ezfio set determinants n_states  2
+  ezfio set davidson threshold_davidson 1.e-10
+
+  qp_run cisd $1
+  energy1="$(ezfio get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)"
+  energy2="$(ezfio get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)"
+  eq $energy1 $2 $thresh
+  eq $energy2 $3 $thresh
+}
+
+
+
+#=== H2O
+
+@test "qp_set_mo_class H2O cc-pVDZ" {
+  qp_set_mo_class h2o.ezfio -core "[1]" -act "[2-12]" -del "[13-24]"
+}
+
+@test "CISD H2O cc-pVDZ" {
+  run_CISD h2o.ezfio -76.1220030371248 -75.7704139046496
+}
+
+@test "CISD H2O VDZ pseudo" {
+  qp_set_frozen_core h2o_pseudo.ezfio
+  run_CISD h2o_pseudo.ezfio -17.1526088241466 -16.6975854682481
+}
+

src/cisd/EZFIO.cfg

@@ -1,6 +1,7 @@
 [energy]
 type: double precision
-doc: Variational CISD energy
+doc: Variational |CISD| energy
 interface: ezfio
+size: (determinants.n_states)
 
 

src/cisd/cisd.irp.f

@@ -21,5 +21,6 @@ subroutine run
   psi_coef = ci_eigenvectors
   SOFT_TOUCH psi_coef
   call save_wavefunction_truncated(1.d-12)
+  call ezfio_set_cisd_energy(CI_energy)
 
 end