Merge pull request #97 from efposadac/master

bring master updates to my branch, to find why a FCI test failed
efposadac · Nov 4, 2024 · d13e413 · d13e413
2 parents e446f2a + f31d392
commit d13e413
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Showing 56 changed files with 8,089 additions and 5,477 deletions.
diff --git a/bin/lowdin b/bin/lowdin
@@ -203,6 +203,12 @@ if [ $extFile="lowdin" ]; then
 			}
                         else if($i=="m"){
 				printf("\tInputParticle_mass = %s\n",toupper($(i+2)) )
+			}
+                        else if($i=="omega"){
+				printf("\tInputParticle_omega = %s\n",toupper($(i+2)) )
+			}
+	                else if($i=="qdoCenterOf"){
+				printf("\tInputParticle_qdoCenterOf = \"%s\"\n",toupper($(i+2)) )
 			};
 		};
 		printf("\tInputParticle_origin = %15.12E %15.12E %15.12E \n/\n",$3,$4,$5)

diff --git a/lib/basis/AUG-CC-PVTZ b/lib/basis/AUG-CC-PVTZ
@@ -65,7 +65,29 @@ O-HYDROGEN EA- (AUG-CC-PVTZ) BASIS TYPE: 1
 9 2 1
 0.24700000 1.00000000
 
-
+O-HYDROGEN EB- (AUG-CC-PVTZ) BASIS TYPE: 1
+# 
+9
+1 0 3
+33.87000000 0.00606800
+5.09500000 0.04530800
+1.15900000 0.20282200
+2 0 1
+0.32580000 1.00000000
+3 0 1
+0.10270000 1.00000000
+4 0 1
+0.02526000 1.00000000
+5 1 1
+1.40700000 1.00000000
+6 1 1
+0.38800000 1.00000000
+7 1 1
+0.10200000 1.00000000
+8 2 1
+1.05700000 1.00000000
+9 2 1
+0.24700000 1.00000000
 
 O-HELIUM HE (AUG-CC-PVTZ) BASIS TYPE: 1
 # 

diff --git a/lib/basis/SHARON-E+6S2P b/lib/basis/SHARON-E+6S2P
@@ -17,3 +17,43 @@ O-POSITRON E+ (sharon) BASIS TYPE: 2
 0.27492  1.0
 8 1 1
 0.084534  1.0
+
+O-POSITRON E+A (sharon) BASIS TYPE: 2
+#
+8
+1 0 1
+4.9231  1.0
+2 0 1
+0.92126 1.0
+3 0 1
+0.32058 1.0
+4 0 1
+0.14169  1.0
+5 0 1
+0.061803  1.0
+6 0 1
+0.0267577 1.0
+7 1 1
+0.27492  1.0
+8 1 1
+0.084534  1.0
+
+O-POSITRON E+B (sharon) BASIS TYPE: 2
+#
+8
+1 0 1
+4.9231  1.0
+2 0 1
+0.92126 1.0
+3 0 1
+0.32058 1.0
+4 0 1
+0.14169  1.0
+5 0 1
+0.061803  1.0
+6 0 1
+0.0267577 1.0
+7 1 1
+0.27492  1.0
+8 1 1
+0.084534  1.0
diff --git a/lib/basis/T-AUG-CC-PVDZ b/lib/basis/T-AUG-CC-PVDZ
@@ -0,0 +1,47 @@
+O-HELIUM HE (T-AUG-CC-PVDZ) BASIS TYPE: 1
+# 
+9
+1 0 3
+38.36000000 0.02380900
+5.77000000 0.15489100
+1.24000000 0.46998700
+2 0 1
+0.29760000 1.00000000
+3 0 1
+0.07255000 1.00000000
+4 0 1
+0.01770000 1.00000000
+5 0 1 
+0.00431826 1.00000000
+6 1 1
+1.27500000 1.00000000
+7 1 1
+0.24730000 1.00000000
+8 1 1
+0.04800000 1.00000000
+9 1 1 
+0.00931662 1.00000000
+
+O-HELIUM E+ (T-AUG-CC-PVDZ) BASIS TYPE: 1
+# 
+9
+1 0 3
+38.36000000 0.02380900
+5.77000000 0.15489100
+1.24000000 0.46998700
+2 0 1
+0.29760000 1.00000000
+3 0 1
+0.07255000 1.00000000
+4 0 1
+0.01770000 1.00000000
+5 0 1 
+0.00431826 1.00000000
+6 1 1
+1.27500000 1.00000000
+7 1 1
+0.24730000 1.00000000
+8 1 1
+0.04800000 1.00000000
+9 1 1 
+0.00931662 1.00000000
diff --git a/lib/basis/T-AUG-CC-PVQZ b/lib/basis/T-AUG-CC-PVQZ
@@ -123,4 +123,55 @@ O-POSITRON E+ (D-AUG-CC-PVQZ) BASIS TYPE: 1
 22 3 1
 0.02392177 1.0000000
 
+O-HELIUM HE (D-AUG-CC-PVQZ) BASIS TYPE: 1
+# 
+22
+1 0 4
+528.50000000 0.00094000
+79.31000000 0.00721400
+18.05000000 0.03597500
+5.08500000 0.12778200
+2 0 1
+1.60900000 1.00000000
+3 0 1
+0.53630000 1.00000000
+4 0 1
+0.18330000 1.00000000
+5 0 1
+0.04819000 1.00000000
+6 0 1
+0.01270000 1.00000000
+7 0 1
+0.00334696 1.00000000
+8 1 1
+5.99400000 1.00000000
+9 1 1
+1.74500000 1.00000000
+10 1 1
+0.56000000 1.00000000
+11 1 1
+0.16260000 1.00000000
+12 1 1
+0.04720000 1.00000000
+13 1 1	
+0.01370135 1.00000000
+14 2 1
+4.29900000 1.00000000
+15 2 1
+1.22300000 1.00000000
+16 2 1
+0.35100000 1.00000000
+17 2 1
+0.10100000 1.00000000
+18 2 1 
+0.02906268 1.00000000
+19 3 1
+2.68000000 1.00000000
+20 3 1
+0.69060000 1.00000000
+21 3 1
+0.17800000 1.00000000
+22 3 1
+0.04587895 1.00000000
+
 
diff --git a/lib/basis/T-AUG-CC-PVTZ b/lib/basis/T-AUG-CC-PVTZ
@@ -93,3 +93,40 @@ O-POSITRON E+ (D-AUG-CC-PVTZ) BASIS TYPE: 1
 0.00704156 1.00000000
 15 2 1
 0.01347890 1.00000000
+
+O-HELIUM HE (D-AUG-CC-PVTZ) BASIS TYPE: 1
+# 
+15
+1 0 4
+234.00000000 0.00258700
+35.16000000 0.01953300
+7.98900000 0.09099800
+2.21200000 0.27205000
+2 0 1
+0.66690000 1.00000000
+3 0 1
+0.20890000 1.00000000
+4 0 1
+0.05138000 1.00000000
+5 0 1
+0.01260000 1.00000000
+6 0 1
+0.00308992 1.00000000
+7 1 1
+3.04400000 1.00000000
+8 1 1
+0.75800000 1.00000000
+9 1 1
+0.19930000 1.00000000
+10 1 1
+0.05240000 1.00000000
+11 1 1 
+0.01377702 1.00000000
+12 2 1
+1.96500000 1.00000000
+13 2 1
+0.45920000 1.00000000
+14 2 1
+0.10700000 1.00000000
+15 2 1 
+0.02493250 1.00000000
diff --git a/src/CI/CI.f90 b/src/CI/CI.f90
@@ -30,9 +30,10 @@ program CI
   use CONTROL_
   use MolecularSystem_
   use Exception_
-  use ConfigurationInteraction_
+  use CIcore_
   use String_
   use InputCI_
+  use CImod_
   implicit none
 
   character(50) :: job
@@ -65,12 +66,12 @@ program CI
   else
      call InputCI_load( MolecularSystem_getNumberOfQuantumSpecies() )
   end if
-  call ConfigurationInteraction_constructor(CONTROL_instance%CONFIGURATION_INTERACTION_LEVEL )
-  call ConfigurationInteraction_run()
-  call ConfigurationInteraction_show()
-  call ConfigurationInteraction_showEigenVectors()
-  call ConfigurationInteraction_densityMatrices()
-  call ConfigurationInteraction_destructor()
+  call CIcore_constructor(CONTROL_instance%CONFIGURATION_INTERACTION_LEVEL )
+  call CImod_run()
+  call CImod_show()
+  call CImod_showEigenVectors()
+  call CImod_densityMatrices()
+  call CImod_destructor()
 
   !!stop time
   call Stopwatch_stop(lowdin_stopwatch)