consolidate testdata basis set names

adcc/backends/test_backends_pcm.py

@@ -15,7 +15,7 @@
 from adcc.AdcMatrix import AdcExtraTerm
 
 backends = [b for b in adcc.backends.available() if b in ["psi4", "pyscf"]]
-basissets = ["sto-3g", "ccpvdz"]
+basissets = ["sto3g", "ccpvdz"]
 methods = ["adc1"]
 
 
@@ -119,6 +119,10 @@ def remove_cavity_psi4():
 
 def psi4_run_pcm_hf(xyz, basis, charge=0, multiplicity=1, conv_tol=1e-12,
                     conv_tol_grad=1e-11, max_iter=150, pcm_options=None):
+    basis_map = {
+        "sto3g": "sto-3g",
+        "ccpvdz": "cc-pvdz",
+    }
     import psi4
 
     # needed for PE and PCM tests
@@ -134,7 +138,7 @@ def psi4_run_pcm_hf(xyz, basis, charge=0, multiplicity=1, conv_tol=1e-12,
 
     psi4.core.be_quiet()
     psi4.set_options({
-        'basis': basis,
+        'basis': basis_map[basis],
         'scf_type': 'pk',
         'e_convergence': conv_tol,
         'd_convergence': conv_tol_grad,

adcc/testdata/generate_psi4_data.py

@@ -6,6 +6,13 @@
 import os
 
 
+basis_remap = {
+    "sto3g": "sto-3g",
+    "def2tzvp": "def2-tzvp",
+    "ccpvdz": "cc-pvdz",
+}
+
+
 def run_psi4_tdscf(xyz, basis, charge=0, multiplicity=1,
                    conv_tol=1e-12, conv_tol_grad=1e-11, max_iter=150,
                    pcm_options=None):
@@ -16,7 +23,7 @@ def run_psi4_tdscf(xyz, basis, charge=0, multiplicity=1,
         symmetry c1
     """)
     psi4.set_options({
-        'basis': basis,
+        'basis': basis_remap[basis],
         'scf_type': "pK",
         'e_convergence': conv_tol,
         'd_convergence': conv_tol_grad,
@@ -91,7 +98,7 @@ def dump_results(molecule, basis, **kwargs):
 
 
 def main():
-    basis_set = ["sto-3g", "cc-pvdz"]
+    basis_set = ["sto3g", "ccpvdz"]
     pcm_options = {"weight": 0.3, "pcm_method": "IEFPCM", "neq": True,
                    "solvent": "Water"}
     psi4_results = {}

adcc/testdata/generate_pyscf_data.py

@@ -77,7 +77,7 @@ def dump_results(molecule, basis, **kwargs):
 
 
 def main():
-    basis_set = ["sto-3g", "cc-pvdz"]
+    basis_set = ["sto3g", "ccpvdz"]
     pcm_options = {"eps": 78.3553, "eps_opt": 1.78}
     pyscf_results = {}
     for basis in basis_set:

adcc/testdata/psi4_dump.yml

@@ -1,17 +1,17 @@
-formaldehyde_sto-3g_pcm_adc1:
-  basis: sto-3g
+formaldehyde_sto3g_pcm_adc1:
+  basis: sto3g
   method: adc1
   molecule: formaldehyde
-  energy_scf: -112.35458302984613
+  energy_scf: -112.35458302984607
   lr_excitation_energy: [0.164670987, 0.360903879, 0.465492571, 0.50874055, 0.693857844]
   lr_osc_strength: [0.0, 0.01075, 0.34344, 0.0, 0.35858]
   ptlr_adcc_excitation_energy: [0.164676366, 0.360930626, 0.467575499, 0.508742077,
     0.694474733]
-formaldehyde_cc-pvdz_pcm_adc1:
-  basis: cc-pvdz
+formaldehyde_ccpvdz_pcm_adc1:
+  basis: ccpvdz
   method: adc1
   molecule: formaldehyde
-  energy_scf: -113.88427067069416
+  energy_scf: -113.88427067069375
   lr_excitation_energy: [0.178995043, 0.38176984, 0.388019451, 0.392159876, 0.435439339]
   lr_osc_strength: [0.0, 7.0e-05, 0.24871, 0.23489, 0.0]
   ptlr_adcc_excitation_energy: [0.179023803, 0.381851509, 0.389582948, 0.392594025,

adcc/testdata/pyscf_dump.yml

@@ -1,17 +1,17 @@
-formaldehyde_sto-3g_pcm_adc1:
-  basis: sto-3g
+formaldehyde_sto3g_pcm_adc1:
+  basis: sto3g
   method: adc1
   molecule: formaldehyde
   energy_scf: -112.35408506197172
   lr_excitation_energy: [0.163950251, 0.360005329, 0.465135225, 0.509146753, 0.693115282]
   lr_osc_strength: [0.0, 0.01098, 0.34455, 0.0, 0.35987]
   ptlr_adcc_excitation_energy: [0.163957725, 0.360034834, 0.467270151, 0.509148683,
     0.693769922]
-formaldehyde_cc-pvdz_pcm_adc1:
-  basis: cc-pvdz
+formaldehyde_ccpvdz_pcm_adc1:
+  basis: ccpvdz
   method: adc1
   molecule: formaldehyde
-  energy_scf: -113.88287611072602
+  energy_scf: -113.88287611072613
   lr_excitation_energy: [0.177403519, 0.379894734, 0.386588779, 0.390625944, 0.435452412]
   lr_osc_strength: [0.0, 0.00012, 0.24985, 0.2374, 0.0]
   ptlr_adcc_excitation_energy: [0.177443175, 0.379990015, 0.388208087, 0.391106802,