...
 
Commits (2)
......@@ -57,8 +57,9 @@ def find_eleconfig(directory):
Path to 'eleconfig.txt' or 0 in case of AssertionError.
"""
usual_suspects = ["eleconfiguration.txt", "eleconfig.txt",
"eleconf.txt", "econf.txt", "elconf.txt",
"ele.config", "electronic.conf", "ccjob_elconfig.txt"
"elconfig.txt", "eleconf.txt", "econf.txt",
"elconf.txt", "ele.config", "electronic.conf",
"ccjob_elconfig.txt"
]
cand = [os.path.basename(fn) for fn in glob.glob(directory+"/*.txt")
if os.path.isfile(fn)]
......
This diff is collapsed.
......@@ -176,6 +176,7 @@ T_Func $t_func
XC_Func $xc_func
expansion $expansion
rhoB_method HF
rhoA_method mp
PrintLevel 3
debug true
$$end""")
......@@ -217,6 +218,7 @@ X_Func $x_func
C_Func $c_func
expansion $expansion
rhoB_method HF
rhoA_method mp
PrintLevel 3
debug true
$$end""")
......@@ -257,11 +259,143 @@ T_Func $t_func
XC_Func $xc_func
expansion super
rhoB_method DFT
rhoA_method mp
XC_Func_B $xc_func_b
PrintLevel 3
debug true
$$end""")
ADCin_MP2 = Template("""$$comment
$comment
$$end
$$rem
sym_ignore = true
method = adc(2)
ee_states = 0
basis $basis
mem_static = 1024
mem_total = $memory
adc_davidson_maxiter = 900
adc_davidson_conv = 6
adc_print = 3
adc_prop_es = true
state_analysis = true
print_orbitals = $print_orbitals
gen_scfman = false
fde_only_export_B = true
$$end
$$molecule
$charge_b $multiplicity_b
$frag_b_bse
$$end
@@@
$$rem
sym_ignore = true
method = adc(2)
ee_states = $nstates
basis = $basis
fde = true
mem_static = 1024
mem_total = $memory
adc_davidson_maxiter = 900
adc_davidson_conv = 6
adc_print = 3
adc_prop_es = true
!molden_format = true
state_analysis = true
print_orbitals = $print_orbitals
$$end
$$molecule
$charge_tot $multiplicity_tot
--
$charge_a $multiplicity_a
$frag_a
--
$charge_b $multiplicity_b
$frag_b
$$end
$$fde
import_rho_B true
rhoA_method mp
T_Func $t_func
XC_Func $xc_func
expansion $expansion
PrintLevel 3
debug true
$$end""")
ADCin_MP2_X_C = Template("""$$comment
$comment
$$end
$$rem
sym_ignore = true
method = adc(2)
ee_states = 0
basis $basis
mem_static = 1024
mem_total = $memory
adc_davidson_maxiter = 900
adc_davidson_conv = 6
adc_print = 3
adc_prop_es = true
state_analysis = true
print_orbitals = $print_orbitals
gen_scfman = false
fde_only_export_B = true
$$end
$$molecule
$charge_b $multiplicity_b
$frag_b_bse
$$end
@@@
$$rem
sym_ignore = true
method = adc(2)
ee_states = $nstates
basis = $basis
fde = true
mem_static = 1024
mem_total = $memory
adc_davidson_maxiter = 900
adc_davidson_conv = 6
adc_print = 3
adc_prop_es = true
!molden_format = true
state_analysis = true
print_orbitals = $print_orbitals
$$end
$$molecule
$charge_tot $multiplicity_tot
--
$charge_a $multiplicity_a
$frag_a
--
$charge_b $multiplicity_b
$frag_b
$$end
$$fde
import_rho_B true
rhoA_method mp
T_Func $t_func
X_Func $x_func
C_Func $c_func
expansion $expansion
PrintLevel 3
debug true
$$end""")
ADCin_impB = Template("""$$comment
$comment
$$end
......@@ -298,6 +432,7 @@ import_rho_B true
T_Func $t_func
XC_Func $xc_func
expansion $expansion
rhoA_method mp
PrintLevel 3
debug true
$$end""")
......@@ -335,6 +470,7 @@ $$end
$$fde
import_rho_B true
rhoA_method mp
T_Func $t_func
X_Func $x_func
C_Func $c_func
......@@ -776,7 +912,7 @@ psi4.set_num_threads($cpus)
mol = psi4.geometry($molecule)
opt = {"scf_type" : "df",#density fitting
opt = {"scf_type" : "df",
"freeze_core" : "true"}
psi4.set_options(opt)
psi4.energy("sapt0/cc-pVDZ", molecule=mol)
......@@ -804,7 +940,7 @@ $frag_b
units angstrom
''')
opt = {"scf_type" : "df",#density fitting
opt = {"scf_type" : "df",
"freeze_core" : "true"}
psi4.set_options(opt)
psi4.energy("sapt0/$basis", molecule=mol)
......