Merge branch 'OOP_brach_dev' into OOP_branch

Author: lauvergn

Ext_Lib/Save_AD_dnSVM_devloc.zip

@@ -20,7 +20,7 @@ rm -rf $BaseName* #always remove the link
 
 #latest release
 #latest HEAD version (dev version)
- version=https://github.com/lauvergn/AD_dnSVM/archive/refs/tags/v3.4-dev.zip
+ version=https://github.com/lauvergn/AD_dnSVM/archive/refs/tags/v4.0.zip
 
 
 test -z $EXTLIB_TYPE       &&    curl -LJ $version --output $LOC_version.zip

Ext_Lib/Save_QDUtilLib_devloc.zip

@@ -18,7 +18,7 @@ rm -rf $BaseName* #always remove the link
 
 
 #latest release
- version=https://github.com/lauvergn/QDUtilLib/archive/refs/tags/v1.0.zip
+ version=https://github.com/lauvergn/QDUtilLib/archive/refs/tags/v1.1.zip
 #latest HEAD version
 #version=https://github.com/lauvergn/QDUtilLib/archive/refs/heads/main.zip
 

Ext_Lib/get_AD_dnSVM.sh

@@ -0,0 +1,36 @@
+-2.26831500 21894.16674
+-2.08833700 21894.16674
+-0.00007600 21894.16674
+0.00548000  21894.16674
+-3.21812900 21894.16674 
+-0.00011300 21894.16674
+2.21254900  25532.72508
+-1.86119200 25532.72508  
+0.00034000 25532.72508
+2.30170600 21894.16674   
+0.76292000 21894.16674   
+0.00062400 21894.16674
+-0.06137800 25532.72508   
+1.86466900 25532.72508   
+0.00069900 25532.72508
+-2.43175700 21894.16674   
+0.65611300 21894.16674  
+-0.00001900 21894.16674
+-4.36164000 29165.12205   
+1.89734200 29165.12205  
+-0.00030200 29165.12205
+4.26832600 29165.12205   
+1.93543900 29165.12205  
+-0.00073700 29165.12205
+3.90383500 1837.36222  
+-2.73023900 1837.36222  
+-0.00052900 1837.36222
+-3.99981400 1837.36222  
+-3.15741200 1837.36222  
+-0.00043500 1837.36222
+0.22648400 1837.36222  
+-5.24786500 1837.36222  
+-0.00049100 1837.36222
+-0.08477300 1837.36222   
+3.77331200 1837.36222   
+0.00007600 1837.36222

Ext_Lib/get_QDUtilLib.sh

@@ -0,0 +1,81 @@
+epsilon
+4 
+0 9.42350
+1 10.11440
+2 10.47730
+3 11.07820
+kappa_LVC
+12
+0 31 -0.02203
+1 31 0.09074
+2 31 0.02748
+3 31 -0.04054
+0 32 -0.12147
+1 32 0.05316
+2 32 0.11233
+3 32 0.00747
+0 33 -0.09468
+1 33 0.04454
+2 33 0.14539
+3 33 0.00050
+k_quartic
+6
+0 29 0.03317
+1 29 0.01157
+2 29 0.01534
+0 30 0.02979
+1 30 0.01488
+2 30 0.01671
+lambda
+13
+0 1 29 0.04633
+0 1 30 0.03540
+0 2 31 -0.03538
+0 2 32 -0.02049
+1 2 29 0.03148
+1 2 30 0.03607
+1 3 31 0.08077
+1 3 33 0.07284
+1 3 34 -0.01832
+0 2 35 0.00114
+1 3 35 0.12606
+0 2 36 0.13035
+1 3 36 0.14272
+gamma
+12
+0 31 0.019388
+1 31 0.00694
+2 31 -0.00294
+3 31 0.00752
+0 32 0.01489
+1 32 0.00828
+2 32 0.00183
+3 32 0.00546
+0 33 0.00970
+1 33 0.00096
+2 33 -0.00114
+3 33 0.01108
+morse_param
+12
+0 34 41.897035283 -0.047189863 0.814403626 -0.064313807
+1 34 38.371217036 -0.052314514 0.374883787 -0.015051318
+2 34 39.256908734 -0.052860013 0.148594236 -0.002441114
+3 34 37.978473299 -0.054310591 -0.181524509 -0.003655098
+0 35 4.80270  0.13675 0.02883 -0.00007
+1 35 74.15995 0.03064 -1.34468 -0.12082
+2 35 90.76928 0.03374 -0.29923 -0.00916
+3 35 20.56079  0.08044 0.38841 -0.02071
+0 36 22.928019957 -0.074375821 -0.320687399  -0.012736671
+1 36 18.274396798 -0.079108178 -0.017108930 -0.000033431
+2 36 9.468936149 -0.086525028 0.376348704 -0.010373996
+3 36 65.096781141 -0.036598291 1.663124937 -0.256388996
+Freq
+8
+29 0.0033451889  
+30 0.0035159695  
+31 0.0054331754  
+32 0.0062992802  
+33 0.0064039210  
+34 0.0076221576  
+35 0.0080229512  
+36 0.0081725083

InternalData/URACIL/R0.txt

@@ -8,11 +8,13 @@
         Félix MOUHAT [2]
         Liang LIANG [3]
         Emanuele MARSILI [1,4]
+        Evaristo Villaseco Arribas [5]
 
 [1]: Institut de Chimie Physique, UMR 8000, CNRS-Université Paris-Saclay, France
 [2]: Laboratoire PASTEUR, ENS-PSL-Sorbonne Université-CNRS, France
 [3]: Maison de la Simulation, CEA-CNRS-Université Paris-Saclay,France
 [4]: Durham University, Durham, UK
+[5]: Department of Physics, Rutgers University, Newark, New Jersey 07102, USA
 * Originally, it has been developed during the Quantum-Dynamics E-CAM project :
      https://www.e-cam2020.eu/quantum-dynamics
 =========================================
@@ -121,7 +123,7 @@ or with  lapack/blas (linux)
             non-adiabatic couplings (NAC).
             NAC(:,:,:) are real (kind=8) of nsurf x nsurf x ndim
 
- 3c) Potential energy surfaces with vibrational adiabatic separation
+ 3c) Potential energy surface with vibrational adiabatic separation
     This feature can be used only when the "model" is read.
     Therefore in the initialization with sub_Init_Qmodel "pot_name" must be "read_model".
     Then:
@@ -326,6 +328,22 @@ From the main QuantumModelLib directory:
 =========================================
 =========================================
 =========================================
+=========================================
+      !! pot_name  = 'Uracil'
+=========================================
+      !! Model for the photo-dissociation of the uracil cation.
+      !! pot_name  = 'Uracil'
+      !! ndim      = 36
+      !! nsurf     = 4
+      !! ref1: Mariana Assmann, Horst Köppel, and Spiridoula Matsika,
+      !!       J. Phys. Chem. A 2015, 119, 866−875, 
+      !!       DOI: 10.1021/jp512221x
+      !! ref2: Patricia Vindel Zandbergen, Spiridoula Matsika, and Neepa T. Maitra
+      !!       J. Phys. Chem. Lett. 2022, 13, 7, 1785–1790
+      !!       https://doi.org/10.1021/acs.jpclett.1c04132
+=========================================
+=========================================
+=========================================
 =========================================
       !! pot_name  = 'HONO'
 =========================================
@@ -376,26 +394,28 @@ From the main QuantumModelLib directory:
 =========================================
 =========================================
 =========================================
-      !! pot_name  = 'HOO_DMBE'
+      !! pot_name  = 'H2'
 =========================================
-      !! HOO potential: DMBE IV of Varandas group
-      !! pot_name  = 'HOO_DMBE'
-      !! ndim      = 3   (R1=dOO,R2=dHO1,R3=dHO2)
+      !! H2 potential: V(R) = Sum_i a_i * (R-Req)**(i-1)
+      !! pot_name  = 'H2'
+      !! ndim      = 1
       !! nsurf     = 1
-      !! ref:    M. R. Pastrana, L. A. M. Quintales, J. Brandão and A. J. C. Varandas'
-      !!         JCP, 1990, 94, 8073-8080, doi: 10.1021/j100384a019.
+      !! options: (1,2) Talyor expansion 
+      !!     Level: CCSD(T)-F12B/VTZ-F12 (with molpro 2010)
+      !! options:(3) extract for the H+H2 LSTH potential
+      !! reduced mass      = 1837.1526464003414/2 au
 =========================================
 =========================================
 =========================================
 =========================================
-      !! pot_name  = 'H2'
+      !! pot_name  = 'HOO_DMBE'
 =========================================
-      !! H2 potential: V(R) = Sum_i a_i * (R-Req)**(i-1)
-      !! pot_name  = 'H2'
-      !! ndim      = 1
+      !! HOO potential: DMBE IV of Varandas group
+      !! pot_name  = 'HOO_DMBE'
+      !! ndim      = 3   (R1=dOO,R2=dHO1,R3=dHO2)
       !! nsurf     = 1
-      !! reduced mass      = 1837.1526464003414/2 au
-      !! Level: CCSD(T)-F12B/VTZ-F12 (with molpro 2010)
+      !! ref:    M. R. Pastrana, L. A. M. Quintales, J. Brandão and A. J. C. Varandas'
+      !!         JCP, 1990, 94, 8073-8080, doi: 10.1021/j100384a019.
 =========================================
 =========================================
 =========================================
@@ -407,6 +427,7 @@ From the main QuantumModelLib directory:
       !! option    = 0,1,10,11 (LSTH)
       !! ndim      = 3   (the 3 H-H distances)
       !! nsurf     = 1
+      !! Units: Energy in Hartree and distances in bohr.
       !! refs (option=0):
       !! P. Siegbahn, B. Liu,  J. Chem. Phys. 68, 2457(1978).
       !! D.G. Truhlar and C.J. Horowitz, J. Chem. Phys. 68, 2466 (1978); https://doi.org/10.1063/1.436019
@@ -417,14 +438,18 @@ From the main QuantumModelLib directory:
 =========================================
 =========================================
 =========================================
-      !! pot_name  = 'HCN_Murrell'
+      !! pot_name  = 'CNH_Murrell'
 =========================================
-      !! H3 potential:
-      !! pot_name  = 'HCN_Murrell'
-      !! option    = 0 (3D-3distances), 1 (3D-Jacobi), 3 IRC+RPH
+      !! CNH or HCN potential:
+      !! pot_name  = 'CNH_Murrell'
+      !! option    = 0 (3D-3distances, default), 1,11 (3D-Jacobi), 2,21 (1D-Jacobi MEP)
       !! ndim      = 3
       !! nsurf     = 1
-      !! J. N. Murrell, S. Carter and L. O. Halonene, J. Mol. Spectrosc. vo93 p307 1982
+      !! remarks: 
+      !!   - Atomic order: C, N, H
+      !!   - Cart_TO_Q is possible
+      !!   - The options 11 and 21, the third coordinate is cos(theta)
+      !! ref: J. N. Murrell, S. Carter and L. O. Halonene, J. Mol. Spectrosc. vo93 p307 1982
       !!  doi: https://doi.org/10.1016/0022-2852(82)90170-9
 =========================================
 =========================================

InternalData/URACIL/V0.txt

@@ -319,6 +319,7 @@ SUBROUTINE Init_Model(QModel,pot_name,ndim,nsurf,adiabatic,Cart_TO_Q,         &
   USE QML_TwoD_RJDI2014_m
   USE QML_TwoD_Valahu2022_m
   USE QML_Vibronic_m
+  USE QML_Uracil_m
 
   USE AdiaChannels_Basis_m
 
@@ -770,6 +771,23 @@ SUBROUTINE Init_Model(QModel,pot_name,ndim,nsurf,adiabatic,Cart_TO_Q,         &
         QModel%QM = Init_QML_Vibronic(QModel_in,read_param=read_nml,nio_param_file=nio_loc)
       END IF
 
+    CASE ('uracyl','uracil')
+      !! === README ==
+      !! Model for the photo-dissociation of the uracil cation.
+      !! pot_name  = 'Uracil'
+      !! ndim      = 36
+      !! nsurf     = 4
+      !! ref1: Mariana Assmann, Horst Köppel, and Spiridoula Matsika,
+      !!       J. Phys. Chem. A 2015, 119, 866−875, 
+      !!       DOI: 10.1021/jp512221x
+      !! ref2: Patricia Vindel Zandbergen, Spiridoula Matsika, and Neepa T. Maitra
+      !!       J. Phys. Chem. Lett. 2022, 13, 7, 1785–1790
+      !!       https://doi.org/10.1021/acs.jpclett.1c04132
+      !! === END README ==
+
+      allocate(QML_Uracil_t :: QModel%QM)
+      QModel%QM = Init_QML_Uracil(QModel_in,read_param=read_nml,nio_param_file=nio_loc)
+
     CASE ('hono')
       allocate(QML_HONO_t :: QModel%QM)
       QModel%QM = Init_QML_HONO(QModel_in,read_param=read_nml,nio_param_file=nio_loc)

InternalData/URACIL/param_VCM.dat

@@ -67,7 +67,6 @@ MODULE QML_H2NSi_m
    CONTAINS
     PROCEDURE :: EvalPot_QModel  => EvalPot_QML_H2NSi
     PROCEDURE :: Write_QModel    => Write_QML_H2NSi
-    PROCEDURE :: Write0_QModel   => Write_QML_H2NSi
   END TYPE QML_H2NSi_t
 
   PUBLIC :: QML_H2NSi_t,Init_QML_H2NSi