add the genetic parameter of pyramidal

Makefile

@@ -100,7 +100,7 @@ genann_objects = geNNetic.o iNNterface.o puNNch.o \
 
 # Objects depending on model
 #mod_objects = nnmodel.o nncoords.o
-pln_objects = invariants_no3.o nncoords_no3.o genetic_param_nh3_planar.o model_nh3.o nnadia_nh3.o
+pln_objects = invariants_no3.o nncoords_no3.o genetic_param_nh3_pyr.o model_nh3.o nnadia_nh3.o
 
 
 # Objects belonging to internal library

src/model/genetic_param_nh3_pyr.f90

@@ -1,25 +1,25 @@
   Module dip_param
      IMPLICIT NONE
-     Integer,parameter :: np=58
+     Integer,parameter :: np=66
-     Double precision :: p(58)
+     Double precision :: p(66)
      integer :: pst(2,400)
      contains
  
      SUBROUTINE init_dip_planar_data()
         implicit none
-      p(  1)=   0.101430388D+01
+      p(  1)=   0.515449059D+00
       p(  2)=   0.000000000D+00
-      p(  3)=   0.157490804D+01
+      p(  3)=   0.978476807D+00
       p(  4)=   0.000000000D+00
-      p(  5)=  -0.343280555D+01
+      p(  5)=  -0.225153302D+01
       p(  6)=   0.000000000D+00
-      p(  7)=   0.246060523D+00
+      p(  7)=  -0.196655329D+00
       p(  8)=   0.000000000D+00
       p(  9)=   0.000000000D+00
-      p( 10)=   0.408099282D-01
+      p( 10)=   0.000000000D+00
       p( 11)=   0.000000000D+00
       p( 12)=   0.000000000D+00
-      p( 13)=  -0.769396889D+01
+      p( 13)=  -0.308320582D+01
       p( 14)=   0.000000000D+00
       p( 15)=   0.000000000D+00
       p( 16)=   0.000000000D+00
@@ -28,10 +28,10 @@
       p( 19)=   0.000000000D+00
       p( 20)=   0.000000000D+00
       p( 21)=   0.000000000D+00
-      p( 22)=   0.217421464D+00
+      p( 22)=   0.155576080D+00
-      p( 23)=   0.464794515D+00
+      p( 23)=   0.399570072D+00
       p( 24)=   0.000000000D+00
-      p( 25)=  -0.243354772D+00
+      p( 25)=  -0.168532613D+00
       p( 26)=   0.000000000D+00
       p( 27)=   0.000000000D+00
       p( 28)=   0.000000000D+00
@@ -46,25 +46,33 @@
       p( 37)=   0.000000000D+00
       p( 38)=   0.000000000D+00
       p( 39)=   0.000000000D+00
-      p( 40)=   0.000000000D+00
+      p( 40)=   0.400000000D-01
-      p( 41)=   0.000000000D+00
+      p( 41)=  -0.348763946D+00
       p( 42)=   0.000000000D+00
-      p( 43)=   0.000000000D+00
+      p( 43)=  -0.352820810D+00
       p( 44)=   0.000000000D+00
       p( 45)=   0.000000000D+00
-      p( 46)=   0.000000000D+00
+      p( 46)=  -0.567363489D+00
-      p( 47)=   0.000000000D+00
+      p( 47)=  -0.244801150D+00
       p( 48)=   0.000000000D+00
       p( 49)=   0.000000000D+00
       p( 50)=   0.000000000D+00
-      p( 51)=   0.000000000D+00
+      p( 51)=  -0.128708810D-01
-      p( 52)=  -0.565000000D-02
+      p( 52)=   0.000000000D+00
-      p( 53)=   0.180418089D+00
+      p( 53)=   0.000000000D+00
       p( 54)=   0.000000000D+00
-      p( 55)=   0.118050680D-01
+      p( 55)=  -0.111374303D+01
       p( 56)=   0.000000000D+00
-      p( 57)=   0.000000000D+00
+      p( 57)=  -0.194029120D+01
       p( 58)=   0.000000000D+00
+      p( 59)=   0.000000000D+00
+      p( 60)=   0.270000000D-01
+      p( 61)=  -0.231405897D+00
+      p( 62)=   0.000000000D+00
+      p( 63)=  -0.278734547D+00
+      p( 64)=   0.000000000D+00
+      p( 65)=   0.000000000D+00
+      p( 66)=  -0.929361369D+00
       pst(1,  1)=  1
       pst(2,  1)=  2
       pst(1,  2)=  3
@@ -98,16 +106,16 @@
       pst(1, 16)= 43
       pst(2, 16)=  4
       pst(1, 17)= 47
-      pst(2, 17)=  0
+      pst(2, 17)=  8
-      pst(1, 18)= 47
+      pst(1, 18)= 55
       pst(2, 18)=  2
-      pst(1, 19)= 49
+      pst(1, 19)= 57
       pst(2, 19)=  3
-      pst(1, 20)= 52
+      pst(1, 20)= 60
       pst(2, 20)=  1
-      pst(1, 21)= 53
+      pst(1, 21)= 61
       pst(2, 21)=  2
-      pst(1, 22)= 55
+      pst(1, 22)= 63
       pst(2, 22)=  4
       pst(1, 23)=  0
       pst(2, 23)=  0

src/model/invariants_no3.f90

@@ -6,10 +6,10 @@ Module invariants_mod
         implicit none 
         !include "nnparams.incl"
         double precision, intent(in) :: a, xs, ys, xb, yb, b
-        double precision, intent(out) :: inv(3)
+        double precision, intent(out) :: inv(4)
         double precision:: invar(24)
         complex(8) :: q1, q2
-        LOGICAL,PARAMETER:: debg =.TRUE.
+        LOGICAL,PARAMETER:: debg =.false.
         integer :: i 
         ! express the coordinate in complex
 
@@ -64,7 +64,7 @@ Module invariants_mod
         inv(1) = invar(1)
         inv(2) = invar(5)
         inv(3) = invar(9)
-
+        inv(4) = invar(23)
         if (debg) then 
             write(14,"(A,*(f10.5))")"Invar II", (invar(i),i=1,4)
             write(14,"(A,*(f10.5))") "Invar III", (invar(i),i=5,12)

src/model/model_nh3.f90

@@ -14,12 +14,12 @@ module diabmodel
     integer(idp) id,i,j ,ii
     real(dp) xs,xb,ys,yb,a,b,ss,sb,v3_vec(8)
     real(dp),dimension(12):: shift,scal
-    xs=q(5)
+    xs=q(6)
-    ys=q(6)
+    ys=q(7)
-    xb=q(7)
+    xb=q(8)
-    yb=q(8)
+    yb=q(9)
-    a=q(4)
+    a=q(5)
-    b=q(9)
+    b=q(10)
 
     call init_dip_planar_data()
 
@@ -207,12 +207,12 @@ module diabmodel
     integer(idp) id,i,j, ii 
     real(dp) xs,xb,ys,yb,a,b,ss,sb,v3_vec(8)
      real(dp),dimension(12):: shift,scal
-    xs=q(5)
+    xs=q(6)
-    ys=q(6)
+    ys=q(7)
-    xb=q(7)
+    xb=q(8)
-    yb=q(8)
+    yb=q(9)
-    a=q(4)
+    a=q(5)
-    b=q(9)
+    b=q(10)
 
     call init_dip_planar_data()
     ! modify the parametr

src/model/nncoords_no3.f90

@@ -87,7 +87,7 @@ contains
        double precision aR !a1-modes H-Dist.,
        double precision exR, exAng !ex components  H-Dist., H-Ang.
        double precision eyR, eyAng !ey components  H-Dist., H-Ang.
-       double precision inv(3) 
+       double precision inv(4) 
  !     debugging
        logical, parameter ::  dbg = .false.
  
@@ -139,14 +139,14 @@ contains
        ! call invariants and get them 
        ! 24 invariants
  
-       call invariants(0.0d0,exR,eyR,exAng,eyAng,umb,inv)
+       call invariants(aR,exR,eyR,exAng,eyAng,umb,inv)
-       q(1:3)=inv(1:3)
+       q(1:4)=inv(1:4)
-       q(4) = aR
+       q(5) = aR
-       q(5) = exR
+       q(6) = exR
-       q(6) = eyR
+       q(7) = eyR
-       q(7) = exAng
+       q(8) = exAng
-       q(8) = -1.0d0*eyAng
+       q(9) = eyAng
-       q(9) = umb
+       q(10) = umb
  !     pairwise distances as second coordinate set
        !call pair_distance(q, t(1:6))