TnumTana modification for MidasCpp

Ext_Lib/get_QML.sh

@@ -8,11 +8,12 @@ ReleaseVersion=Save_QuantumModelLib-11.1.zip
 #version=https://github.com/lauvergn/QuantumModelLib/archive/refs/tags/v7.3.zip
 #version=https://github.com/lauvergn/QuantumModelLib/archive/refs/tags/v7.6.zip
 #version=https://github.com/lauvergn/QuantumModelLib/archive/refs/tags/v8.1.zip
+version=https://github.com/lauvergn/QuantumModelLib/archive/refs/tags/v11.1.zip
 #latest HEAD version
- version=https://github.com/lauvergn/QuantumModelLib/archive/refs/heads/OOP_branch.zip
+#version=https://github.com/lauvergn/QuantumModelLib/archive/refs/heads/OOP_branch.zip
 
 
-curl -LJ $version --output OOP_branch.zip
+#curl -LJ $version --output OOP_branch.zip
 test -e OOP_branch.zip && echo OOP_branch.zip file exist || cp $ReleaseVersion OOP_branch.zip
 unzip OOP_branch.zip
 rm -f OOP_branch.zip

Ext_Lib/get_dnSVM.sh

@@ -6,10 +6,12 @@ ReleaseVersion=Save_AD_dnSVM-2.0.0.zip
 
 #latest release
 #latest HEAD version
- version=https://github.com/lauvergn/AD_dnSVM/archive/refs/heads/main.zip
+#version=https://github.com/lauvergn/AD_dnSVM/archive/refs/heads/main.zip
 
+version=https://github.com/lauvergn/AD_dnSVM/archive/refs/tags/v2.0.0.zip
 
-curl -LJ $version --output dnSVM.zip
+
+#curl -LJ $version --output dnSVM.zip
 test -e dnSVM.zip && echo dnSVM.zip file exist || cp $ReleaseVersion dnSVM.zip
 unzip dnSVM.zip
 rm -f dnSVM.zip

Source_TnumTana_Coord/Tnum90_MidasCpp.f90

@@ -52,12 +52,12 @@ PROGRAM Tnum90_MidasCpp
       integer           :: nada,i,j,n,ndim
       real (kind=Rkind), parameter :: epsi_G = ONETENTH**10
       real (kind=Rkind), parameter :: epsi_Vep = ONETENTH**10
-      logical           :: Tana
+      logical           :: Tana_FROM_para_Tnum,Gcenter,Tana,Taylor
 
       !     ------------------------------------------------------
 
 
-      NAMELIST /NewQ/ nada
+      NAMELIST /NewQ/ Gcenter,Tana,Taylor
 
 
 !     - working parameters ------------------------------------------
@@ -75,7 +75,7 @@ PROGRAM Tnum90_MidasCpp
       !     ------------------------------------------------------------
       CALL Read_CoordType(mole,para_Tnum,const_phys)
       para_Tnum%MidasCppForm = .TRUE.
-      Tana = para_Tnum%Tana
+      Tana_FROM_para_Tnum = para_Tnum%Tana
       !     ------------------------------------------------------------
       !-----------------------------------------------------------------
 
@@ -116,20 +116,26 @@ PROGRAM Tnum90_MidasCpp
 !-------------------------------------------------
 !  Evaluation of Qact TO xyz (Once)
 !-------------------------------------------------
+         Gcenter = .FALSE.
+         Tana    = .FALSE.
+         Taylor  = .FALSE.
          read(in_unitp,NewQ,IOSTAT=err_io)
          IF (err_io == 0) THEN
            read(in_unitp,*,IOSTAT=err_io) Qact
            IF (err_io == 0) THEN
-             CALL sub_QactTOd0x(Qxyz,Qact,mole,Gcenter=.FALSE.)
+             CALL sub_QactTOd0x(Qxyz,Qact,mole,Gcenter=Gcenter)
              CALL Write_XYZ(Qxyz,mole,unit='bohr',io_unit=out_unitp)
-           END IF
+            END IF
+         ELSE
+            Tana   = .TRUE.
+            Taylor = .TRUE.
          END IF
 !-------------------------------------------------
 !-------------------------------------------------
 
 !-------------------------------------------------
-       para_Tnum%Tana = Tana
-       IF (para_Tnum%Tana .AND. err_io /= 0) THEN
+       IF (Tana .AND. Tana_FROM_para_Tnum) THEN
+         para_Tnum%Tana = Tana_FROM_para_Tnum
          write(out_unitp,*) "======================================"
          write(out_unitp,*) "======================================"
          write(out_unitp,*) "======================================"
@@ -165,7 +171,7 @@ PROGRAM Tnum90_MidasCpp
        END IF
 !-------------------------------------------------
 
-
+       IF (Taylor) THEN
        write(out_unitp,*) "======================================"
        write(out_unitp,*) "======================================"
        write(out_unitp,*) "======================================"
@@ -186,6 +192,7 @@ PROGRAM Tnum90_MidasCpp
        write(out_unitp,*) "======================================"
        write(out_unitp,*) "======================================"
        write(out_unitp,*) "======================================"
+       END IF
 
 
        CALL dealloc_CoordType(mole)

makefile

@@ -1581,7 +1581,7 @@ $(HTML) : $(REFPATH)/%.html : sub_module/%.f90
 #=======================================================================================
 #=======================================================================================
 #add dependence for parallelization
-
+$(OBJ)/sub_module_NumParameters.o: $(QMLibDIR_full) $(dnSVMLibDIR_full)
 ifeq ($(parallel_make),1)
   include ./dependency.mk
 endif