update many samples from wavefunction_pass changes

.gitignore

@@ -51,7 +51,7 @@ tests/*/pcmsolver.inp
 lib/python/pcm_placeholder.py
 tests/*/*.grad
 tests/*/*.hess
-
+plugins/skeleton/input.dat
 
 # Compilation directories that people use
 objdir

samples/adc1/input.dat

@@ -16,4 +16,5 @@ set {
     roots_per_irrep [20]
 }
 
-energy('adc')
+ref_energy = -76.22243196371332 
+adc_energy = energy('adc')

samples/adc2/input.dat

@@ -19,4 +19,5 @@ set globals {
     roots_per_irrep [2]
 }
 
-energy('adc')
+ref_energy = -152.52670794053822
+adc_energy = energy('adc')

samples/cc21/input.dat

@@ -16,16 +16,13 @@ set {
   roots_per_irrep [1, 0, 0, 0]
 }
 
-gradient('eom-ccsd')
-analytic_grad = psi4.get_gradient()
+analytic_grad = gradient('eom-ccsd')
 
-gradient('eom-ccsd', dertype=0)
-findif_grad = psi4.get_gradient()
+findif_grad = gradient('eom-ccsd', dertype=0)
 
 
 set findif points 5
 
-gradient('eom-ccsd', dertype=0)
-findif_grad = psi4.get_gradient()
+findif_grad = gradient('eom-ccsd', dertype=0)
 
 

samples/cc23/input.dat

@@ -16,16 +16,12 @@ set {
   roots_per_irrep [0, 0, 1, 0]
 }
 
-gradient('eom-ccsd')
-analytic_grad = psi4.get_gradient()
-
-gradient('eom-ccsd', dertype=0)
-findif_grad = psi4.get_gradient()
+analytic_grad = gradient('eom-ccsd')
+findif_grad = gradient('eom-ccsd', dertype=0)
 
 
 set findif points 5
 
-gradient('eom-ccsd', dertype=0)
-findif_grad = psi4.get_gradient()
+findif_grad = gradient('eom-ccsd', dertype=0)
 
 

samples/cc24/input.dat

@@ -16,15 +16,11 @@ set {
   roots_per_irrep [0, 0, 1, 0]
 }
 
-gradient('eom-ccsd')
-analytic_grad = psi4.get_gradient()
-
-gradient('eom-ccsd', dertype=0)
-findif_grad = psi4.get_gradient()
+analytic_grad = gradient('eom-ccsd')
+findif_grad = gradient('eom-ccsd', dertype=0)
 
 
 set findif points 5
 
-gradient('eom-ccsd', dertype=0)
-findif_grad = psi4.get_gradient()
+findif_grad = gradient('eom-ccsd', dertype=0)
 

samples/cc25/input.dat

@@ -16,15 +16,11 @@ set {
   roots_per_irrep [0, 0, 0, 1]
 }
 
-gradient('eom-ccsd')
-analytic_grad = psi4.get_gradient()
-
-gradient('eom-ccsd', dertype=0)
-findif_grad = psi4.get_gradient()
+analytic_grad = gradient('eom-ccsd')
+findif_grad = gradient('eom-ccsd', dertype=0)
 
 
 set findif points 5
 
-gradient('eom-ccsd', dertype=0)
-findif_grad = psi4.get_gradient()
+findif_grad = gradient('eom-ccsd', dertype=0)
 

samples/cc26/input.dat

@@ -15,15 +15,11 @@ set {
   roots_per_irrep [1, 0, 0, 0]
 }
 
-gradient('eom-ccsd')
-analytic_grad = psi4.get_gradient()
-
-gradient('eom-ccsd', dertype=0)
-findif_grad = psi4.get_gradient()
+analytic_grad = gradient('eom-ccsd')
+findif_grad = gradient('eom-ccsd', dertype=0)
 
 
 # Use 5-pt. formula
 set findif points 5
-gradient('eom-ccsd', dertype=0)
-findif_grad = psi4.get_gradient()
+findif_grad = gradient('eom-ccsd', dertype=0)
 

samples/cc27/input.dat

@@ -15,15 +15,11 @@ set {
   roots_per_irrep [0, 0, 0, 1]
 }
 
-gradient('eom-ccsd')
-analytic_grad = psi4.get_gradient()
-
-gradient('eom-ccsd', dertype=0)
-findif_grad = psi4.get_gradient()
+analytic_grad = gradient('eom-ccsd')
+findif_grad = gradient('eom-ccsd', dertype=0)
 
 
 set findif points 5
 
-gradient('eom-ccsd', dertype=0)
-findif_grad = psi4.get_gradient()
+findif_grad = gradient('eom-ccsd', dertype=0)
 

samples/cc3/input.dat

@@ -21,11 +21,11 @@ optimize('ccsd')
 
 
 
-frequencies('ccsd', dertype=1)
-fd_freqs_grad = psi4.wavefunction().frequencies()
+ccsd_e, ccsd_wfn = frequencies('ccsd', dertype=1, return_wfn=True)
+fd_freqs_grad = ccsd_wfn.frequencies()
 
-frequencies('ccsd', dertype=0)
-fd_freqs_energy = psi4.wavefunction().frequencies()
+ccsd_e, ccsd_wfn, frequencies('ccsd', dertype=0, return_wfn=True)
+fd_freqs_energy = ccsd_wfn.frequencies()
 
 compare_vectors(fd_freqs_grad, fd_freqs_energy, 1, "CCSD Grads vs. Energies Findif (3-pt.) freqs to 0.1 cm^-1")
 

samples/cc4/input.dat

@@ -13,6 +13,8 @@ set {
    docc [3, 0, 0, 0]
    basis cc-pvqz
    freeze_core true
+   df_scf_guess false
+   scf_type pk
    r_convergence 10
    e_convergence 10
    d_convergence 10

samples/cc53/input.dat

@@ -16,7 +16,7 @@ set {
   reference rhf
 }
 
-energy('a-ccsd(t)')
+energy('ccsd(at)')
 
 
 

samples/cdomp2-1/input.dat

@@ -15,8 +15,9 @@ set {
   guess sad
   freeze_core true
   scf_type cd
+  mp2_type cd
 }
-energy('cd-omp2')
+energy('omp2')
 
 
 

samples/cdomp2-2/input.dat

@@ -15,7 +15,8 @@ set {
   reference uhf
   freeze_core true
   scf_type cd
+  mp2_type cd
 }
-energy('cd-omp2')
+energy('omp2')
 
 

samples/cepa0-grad1/input.dat

@@ -14,6 +14,7 @@ h 1 0.958 2 104.4776
 set {
   basis cc-pvdz
 }
-gradient('cepa0')
+
+grad = gradient('cepa(0)')
 
 

samples/cepa0-grad2/input.dat

@@ -15,6 +15,7 @@ set {
   reference uhf
   guess gwh
 }
-gradient('cepa0')
+
+grad = gradient('cepa(0)')
 
 

samples/cepa3/input.dat

@@ -15,12 +15,15 @@ set {
   dipmom true
   print 2
 }
-energy('sdci')
+
+set qc_module fnocc
+energy('cisd')
 
 corr1 = get_variable("CISD CORRELATION ENERGY")
 dipz1 = get_variable("CISD DIPOLE Z")
 qzz1  = get_variable("CISD QUADRUPOLE ZZ")
 
+set qc_module detci
 energy("cisd")
 
 corr2 = get_variable("CI CORRELATION ENERGY")

samples/ci-multi/input.dat

@@ -18,3 +18,11 @@ emp3   = energy('mp3')
 emp4   = energy('mp4')
 
 
+set qc_module detci
+
+ecisd  = energy('cisd')
+ecisdt = energy('cisdt')
+emp3   = energy('mp3')
+emp4   = energy('mp4')
+
+

samples/cisd-h2o-clpse/input.dat

@@ -18,6 +18,7 @@ set detci {
   r_convergence = 5
   max_num_vecs = 4
   collapse_size = 2
+  qc_module detci
 }
 
 thisenergy = energy('cisd')

samples/cisd-opt-fd/input.dat

@@ -15,5 +15,6 @@ set globals {
   max_disp_g_convergence  0.0001
 }
 
+set qc_module detci
 thisenergy = optimize('cisd', dertype = 0)
 

samples/cisd-sp-2/input.dat

@@ -13,6 +13,7 @@ set globals {
   basis 6-31G**
   hd_avg hd_kave
   icore 2
+  qc_module detci
 }
 
 thisenergy = energy('cisd')

samples/cisd-sp/input.dat

@@ -13,6 +13,7 @@ molecule h2o {
 set globals {
   basis 6-31G**
   hd_avg hd_kave
+  qc_module detci
 }
 
 thisenergy = energy('cisd')

samples/cubeprop/input.dat

@@ -8,12 +8,14 @@ H 1 1.0 2 104.5
 }
 
 set basis cc-pvqz
+set df_scf_guess  false
+set scf_type pk
 set cubeprop_tasks ['orbitals','density']
 set cubeprop_orbitals [1,2,3,4,5]
 set cubic_grid_overage [1.0,1.0,1.0]
 
-energy('scf')
-cubeprop()
+scf_e, scf_wfn = energy('scf', return_wfn=True)
+cubeprop(scf_wfn)
 
 for n in ['1_1-A1','2_2-A1','3_1-B2','4_3-A1','5_1-B1']:
     ref_cube = open('Psi_a_%s.cube.ref' % n,'r').read()

samples/dcft-grad1/input.dat

@@ -24,60 +24,60 @@ set {
 set ao_basis        none
 set dcft_functional dc-06
 set algorithm       simultaneous
-gradient('dcft')
+grad_sim = gradient('dcft')
 
 set ao_basis        none
 set dcft_functional dc-06
 set algorithm       qc
-gradient('dcft')
+grad_qc = gradient('dcft')
 
 set ao_basis        none
 set dcft_functional odc-06
 set algorithm simultaneous
-gradient('dcft')
+grad_odc06 = gradient('dcft')
 
 set ao_basis        none
 set dcft_functional odc-06
 set algorithm       qc
-gradient('dcft')
+grad_odc06 = gradient('dcft')
 
 set ao_basis        none
 set dcft_functional odc-12
 set algorithm       simultaneous
-gradient('dcft')
+grad_odc12 = gradient('dcft')
 
 set ao_basis        none
 set dcft_functional odc-12
 set algorithm       qc
-gradient('dcft')
+grad_odc12 = gradient('dcft')
 
 set ao_basis        none
 set dcft_functional odc-13
 set algorithm       simultaneous
-gradient('dcft')
+grad_odc13 = gradient('dcft')
 
 set ao_basis        none
 set dcft_functional odc-13
 set algorithm       qc
-gradient('dcft')
+grad_odc13 = gradient('dcft')
 
 #AO_BASIS = DISK
 set ao_basis        disk
 set dcft_functional dc-06
 set algorithm       simultaneous
-gradient('dcft')
+grad_sim = gradient('dcft')
 
 set ao_basis        disk
 set dcft_functional odc-06
 set algorithm simultaneous
-gradient('dcft')
+grad_odc06 = gradient('dcft')
 
 set ao_basis        disk
 set dcft_functional odc-12
 set algorithm       simultaneous
-gradient('dcft')
+grad_odc12 = gradient('dcft')
 
 set ao_basis        disk
 set dcft_functional odc-13
 set algorithm       simultaneous
-gradient('dcft')
+grad_odc13 = gradient('dcft')

samples/dcft-grad2/input.dat

@@ -42,29 +42,25 @@ set globals {
 
 set dcft_functional odc-12
 set ao_basis disk
-gradient('dcft')
-grad = psi4.wavefunction().gradient() 
+grad = gradient('dcft')
 compare_matrices(ref_grad_odc12, grad, 8, "RHF-ODC-12 analytic gradient (simultaneous, ao_basis=disk)") 
 clean()
 
 set dcft_functional odc-12
 set ao_basis none
-gradient('dcft')
-grad = psi4.wavefunction().gradient() 
+grad = gradient('dcft')
 compare_matrices(ref_grad_odc12, grad, 8, "RHF-ODC-12 analytic gradient (simultaneous, ao_basis=none)") 
 clean()
 
 set dcft_functional odc-06
 set ao_basis disk
-gradient('dcft')
-grad = psi4.wavefunction().gradient()
+grad = gradient('dcft')
 compare_matrices(ref_grad_odc06, grad, 8, "RHF-ODC-06 analytic gradient (simultaneous, ao_basis=disk)") 
 clean()
 
 set dcft_functional odc-06
 set ao_basis none
-gradient('dcft')
-grad = psi4.wavefunction().gradient()
+grad = gradient('dcft')
 compare_matrices(ref_grad_odc06, grad, 8, "RHF-ODC-06 analytic gradient (simultaneous, ao_basis=none)") 
 clean()