Z-matrix tests

src/ezfio_files/00.create.bats

@@ -5,6 +5,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
 function run {
   INPUT=$1
   EZ=${INPUT/.xyz/.ezfio}
+  EZ=${EZ/.zmt/.ezfio}
   MULT=$2
   CHARGE=$3
   BASIS=$4
@@ -26,10 +27,6 @@ function run {
   run clo.xyz 2 0 cc-pvdz
 }
 
-@test "qp_create dhno.xyz" {
-  run dhno.xyz 2 0 chipman-dzp
-}
-
 @test "qp_create h3coh.xyz" {
   run h3coh.xyz 1 0 6-31g
 }
@@ -58,12 +55,8 @@ function run {
   run co2.xyz 1 0 cc-pvdz
 }
 
-@test "qp_create f2.xyz" {
-  run f2.xyz 1 0 "Def2-TZVP"
-}
-
-@test "qp_create h2o.xyz" {
-  run h2o.xyz 1 0 cc-pvdz
+@test "qp_create f2.zmt" {
+  run f2.zmt 1 0 "Def2-TZVP"
 }
 
 @test "qp_create hco.xyz" {
@@ -82,20 +75,16 @@ function run {
   run clf.xyz 1 0 cc-pvdz
 }
 
-@test "qp_create h2o2.xyz" {
-  run h2o2.xyz 1 0 cc-pvdz
+@test "qp_create h2o2.zmt" {
+  run h2o2.zmt 1 0 cc-pvdz
 }
 
 @test "qp_create h2s.xyz" {
   run h2s.xyz 1 0 cc-pvdz
 }
 
-@test "qp_create hbo.xyz" {
-  run hbo.xyz 1 0 cc-pvtz
-}
-
-@test "qp_create n2h4.xyz" {
-  run n2h4.xyz 1 0 cc-pvdz
+@test "qp_create n2h4.zmt" {
+  run n2h4.zmt 1 0 cc-pvdz
 }
 
 @test "qp_create oh.xyz" {

src/hartree_fock/20.hf.bats

@@ -2,15 +2,8 @@
 
 source $QP_ROOT/tests/bats/common.bats.sh
 
-function run_init() {
-  cp "${QP_ROOT}/tests/input/$1" .
-  rm -rf -- $3
-  qp_create_ezfio_from_xyz $1 -o $3 $2
-  qp_edit -c $3
-}
 
-
-function run_HF() {
+function run() {
   thresh=1.e-8
   test_exe scf || skip
   qp_edit -c $1
@@ -23,40 +16,16 @@ function run_HF() {
 
 
 
-#=== DHNO
-@test "init DHNO chipman-dzp" {
-  run_init dhno.xyz "-b chipman-dzp -m 2" dhno.ezfio
-}
-
 @test "SCF DHNO chipman-dzp" {
-  run_HF  dhno.ezfio  -130.4278777822   
-}
-
-#=== HBO
-@test "init HBO STO-3G" {
-  run_init HBO.xyz "-b STO-3G" hbo.ezfio
+  run  dhno.ezfio  -130.4278777822   
 }
 
 @test "SCF HBO STO-3G" {
-  run_HF  hbo.ezfio  -98.8251985678084 
-}
-
-
-#=== H2O
-@test "init H2O cc-pVDZ" {
-  run_init h2o.xyz "-b cc-pvdz" h2o.ezfio
+  run  hbo.ezfio  -98.8251985678084 
 }
 
 @test "SCF H2O cc-pVDZ" {
-  run_HF  h2o.ezfio  -0.760270218692179E+02
+  run  h2o.ezfio  -0.760270218692179E+02
 }
 
-#=== H2O Pseudo
-@test "init H2O VDZ pseudo" {
-  run_init h2o.xyz "-p bfd -b vdz-bfd" h2o_pseudo.ezfio
-}
-
-@test "SCF H2O VDZ pseudo" {
-  run_HF  h2o_pseudo.ezfio  -16.9483703905461
-}
 

tests/input/dhno.xyz

@@ -1,7 +0,0 @@
-4
-XYZ file: coordinates in Angstrom
-H         -0.877367             -1.047049              0.000000
-N          0.000000             -0.544985              0.000000
-O          0.000000              0.738624              0.000000
-H          0.877367             -1.047049              0.000000
-

tests/input/f2.xyz

@@ -1,4 +0,0 @@
-2
-F2 Geo: Experiment Mult: 1 symmetry: 18
-F    0.0    0.0    0.0
-F    0.0    0.0    1.4119

tests/input/f2.zmt

@@ -0,0 +1,3 @@
+F    
+F  1  1.4119
+

tests/input/h2o.xyz

@@ -1,6 +0,0 @@
-3
-XYZ file: coordinates in Angstrom
-H          0.7510000000          0.1940000000          0.0000000000
-O          0.0000000000         -0.3880000000          0.0000000000
-H         -0.7510000000          0.1940000000          0.0000000000
-

tests/input/h2o2.xyz

@@ -1,6 +0,0 @@
-4
-H2O2 Geo: Experiment Mult: 1 symmetry: 18
-H    0.819    0.817    0.422
-H    -0.819    -0.817    0.422
-O    0.0    0.7375    -0.0528
-O    0.0    -0.7375    -0.0528

tests/input/h2o2.zmt

@@ -0,0 +1,11 @@
+ o
+ o    1 oo
+ h    1 ho         2 hoo
+ h    2 ho         1 hoo          3 dih
+ 
+oo          1.475
+ho          0.95
+hoo         94.8
+dih        119.8
+ 
+ 

tests/input/hbo.xyz

@@ -1,5 +0,0 @@
-3
-HBO Geo: Experiment Mult: 1 symmetry: 14
-B    0.0    0.0    1.166
-H    0.0    0.0    0.0
-O    0.0    0.0    2.366

tests/input/n2h4.xyz

@@ -1,8 +0,0 @@
-6
-N2H4 Geo: Experiment Mult: 1 symmetry: 18
-H    -0.447    1.0031    0.7562
-H    0.447    -1.0031    0.7562
-H    0.9663    1.0031    0.0301
-H    -0.9663    -1.0031    0.0301
-N    0.0    0.723    -0.1123
-N    0.0    -0.723    -0.1123

tests/input/n2h4.zmt

@@ -0,0 +1,14 @@
+ n
+ n    1 nn     
+ h    1 hn         2 hnn      
+ h    2 hn         1 hnn          3 dih4   
+ h    1 hn         2 hnn          4 dih5   
+ h    2 hn         1 hnn          3 dih5   
+ 
+nn          1.446
+hn          1.016
+hnn         106.0
+dih4        -54.38
+dih5         54.38
+ 
+