update dialect.toml files in example jobs

einseler · einseler · commit cd51d13637be · 2025-07-22T11:17:58.000+02:00
diff --git a/example_jobs/dynamics/dftb/lcdftb_excited/dialect.toml b/example_jobs/dynamics/dftb/lcdftb_excited/dialect.toml
@@ -1,9 +1,15 @@
 jobtype = "dynamics"
+verbose = 0
+
+[tight_binding]
+use_dftb = true
+use_xtb1 = false
 use_gaussian_gamma = false
 use_shell_resolved_gamma = false
+
+[fmo]
 fmo = false
 vdw_scaling = 2.0
-verbose = 0
 
 [mol]
 charge = 0
diff --git a/example_jobs/dynamics/dftb/lcdftb_gs/dialect.toml b/example_jobs/dynamics/dftb/lcdftb_gs/dialect.toml
@@ -1,9 +1,15 @@
 jobtype = "dynamics"
-use_gaussian_gamma = false
-use_shell_resolved_gamma = false
+verbose = 0
+
+[tight_binding]
+use_dftb = true 
+use_xtb1 = false   
+use_gaussian_gamma = false  
+use_shell_resolved_gamma = false 
+
+[fmo]
 fmo = false
 vdw_scaling = 2.0
-verbose = 0
 
 [mol]
 charge = 0
diff --git a/example_jobs/initial_conditions_for_dftb_sh/lcdftb/dialect.toml b/example_jobs/initial_conditions_for_dftb_sh/lcdftb/dialect.toml
@@ -1,9 +1,15 @@
 jobtype = "initial_conditions"
+verbose = 0
+
+[tight_binding]
+use_dftb = true
+use_xtb1 = false
 use_gaussian_gamma = false
 use_shell_resolved_gamma = false
+
+[fmo]
 fmo = false
 vdw_scaling = 2.0
-verbose = 0
 
 [mol]
 charge = 0
diff --git a/example_jobs/opt/dftb/dftb_excited/dialect.toml b/example_jobs/opt/dftb/dftb_excited/dialect.toml
@@ -1,9 +1,15 @@
 jobtype = "opt"
+verbose = 0
+
+[tight_binding]
+use_dftb = true
+use_xtb1 = false
 use_gaussian_gamma = false
 use_shell_resolved_gamma = false
+
+[fmo]
 fmo = false
 vdw_scaling = 2.0
-verbose = 0
 
 [mol]
 charge = 0
diff --git a/example_jobs/opt/dftb/dftb_gs/dialect.toml b/example_jobs/opt/dftb/dftb_gs/dialect.toml
@@ -1,9 +1,15 @@
 jobtype = "opt"
+verbose = 0
+
+[tight_binding]
+use_dftb = true
+use_xtb1 = false
 use_gaussian_gamma = false
 use_shell_resolved_gamma = false
+
+[fmo]
 fmo = false
 vdw_scaling = 2.0
-verbose = 0
 
 [mol]
 charge = 0
diff --git a/example_jobs/single_points/dftb/dftb2_gs/dialect.toml b/example_jobs/single_points/dftb/dftb2_gs/dialect.toml
@@ -1,9 +1,15 @@
 jobtype = "sp"
+verbose = 0
+
+[tight_binding]
+use_dftb = true
+use_xtb1 = false
 use_gaussian_gamma = false
 use_shell_resolved_gamma = false
+
+[fmo]
 fmo = false
 vdw_scaling = 2.0
-verbose = 0
 
 [mol]
 charge = 0
diff --git a/example_jobs/single_points/dftb/dftb3_gs/dialect.toml b/example_jobs/single_points/dftb/dftb3_gs/dialect.toml
@@ -1,9 +1,15 @@
 jobtype = "sp"
+verbose = 0
+
+[tight_binding]
+use_dftb = true
+use_xtb1 = false
 use_gaussian_gamma = false
 use_shell_resolved_gamma = false
+
+[fmo]
 fmo = false
 vdw_scaling = 2.0
-verbose = 0
 
 [mol]
 charge = 0
diff --git a/example_jobs/single_points/dftb/lcdftb_excited/dialect.toml b/example_jobs/single_points/dftb/lcdftb_excited/dialect.toml
@@ -1,9 +1,15 @@
 jobtype = "sp"
+verbose = 0
+
+[tight_binding]
+use_dftb = true
+use_xtb1 = false
 use_gaussian_gamma = false
 use_shell_resolved_gamma = false
+
+[fmo]
 fmo = false
 vdw_scaling = 2.0
-verbose = 0
 
 [mol]
 charge = 0
diff --git a/example_jobs/single_points/dftb/lcdftb_gs/dialect.toml b/example_jobs/single_points/dftb/lcdftb_gs/dialect.toml
@@ -1,9 +1,15 @@
 jobtype = "sp"
+verbose = 0
+
+[tight_binding]
+use_dftb = true
+use_xtb1 = false
 use_gaussian_gamma = false
 use_shell_resolved_gamma = false
+
+[fmo]
 fmo = false
 vdw_scaling = 2.0
-verbose = 0
 
 [mol]
 charge = 0
diff --git a/example_jobs/single_points/fmo_lc_dftb/excited_state/dialect.toml b/example_jobs/single_points/fmo_lc_dftb/excited_state/dialect.toml
@@ -1,9 +1,15 @@
 jobtype = "sp"
+verbose = 0
+
+[tight_binding]
+use_dftb = true
+use_xtb1 = false
 use_gaussian_gamma = false
 use_shell_resolved_gamma = false
+
+[fmo]
 fmo = true
 vdw_scaling = 2.0
-verbose = 0
 
 [scf]
 scf_max_cycles = 250
diff --git a/example_jobs/single_points/fmo_lc_dftb/ground_state/dialect.toml b/example_jobs/single_points/fmo_lc_dftb/ground_state/dialect.toml
@@ -1,9 +1,15 @@
 jobtype = "sp"
+verbose = 0
+
+[tight_binding]
+use_dftb = true
+use_xtb1 = false
 use_gaussian_gamma = false
 use_shell_resolved_gamma = false
+
+[fmo]
 fmo = true
 vdw_scaling = 2.0
-verbose = 0
 
 [mol]
 charge = 0
diff --git a/example_jobs/single_points/fmo_lc_dftb/polariton/dialect.toml b/example_jobs/single_points/fmo_lc_dftb/polariton/dialect.toml
@@ -1,10 +1,16 @@
 jobtype = "polariton"
+vdw_scaling = 2.0
+verbose = 0
+
+[tight_binding]
+use_dftb = true
 use_xtb1 = false
 use_gaussian_gamma = false
 use_shell_resolved_gamma = false
+
+[fmo]
 fmo = true
 vdw_scaling = 2.0
-verbose = 0
 
 [scf]
 scf_max_cycles = 250
