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Gen_ANN_nh3_base
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add the genetic parameter of pyramidal

This commit is contained in:
jean paul nshuti 2025-10-09 18:22:59 +02:00
parent b23f225ec8
commit 977dcab593
5 changed files with 60 additions and 52 deletions
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2
Makefile
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@ -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

62
src/model/genetic_param_nh3_planar.f90 → src/model/genetic_param_nh3_pyr.f90
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@ -1,25 +1,25 @@
Module dip_param
IMPLICIT NONE
Integer,parameter :: np=58
Double precision :: p(58)
Integer,parameter :: np=66
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( 23)= 0.464794515D+00
p( 22)= 0.155576080D+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( 41)= 0.000000000D+00
p( 40)= 0.400000000D-01
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( 47)= 0.000000000D+00
p( 46)= -0.567363489D+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( 52)= -0.565000000D-02
p( 53)= 0.180418089D+00
p( 51)= -0.128708810D-01
p( 52)= 0.000000000D+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(1, 18)= 47
pst(2, 17)= 8
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

6
src/model/invariants_no3.f90
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@ -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)

24
src/model/model_nh3.f90
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@ -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)
ys=q(6)
xb=q(7)
yb=q(8)
a=q(4)
b=q(9)
xs=q(6)
ys=q(7)
xb=q(8)
yb=q(9)
a=q(5)
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)
ys=q(6)
xb=q(7)
yb=q(8)
a=q(4)
b=q(9)
xs=q(6)
ys=q(7)
xb=q(8)
yb=q(9)
a=q(5)
b=q(10)
call init_dip_planar_data()
! modify the parametr

18
src/model/nncoords_no3.f90
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@ -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)
q(1:3)=inv(1:3)
q(4) = aR
q(5) = exR
q(6) = eyR
q(7) = exAng
q(8) = -1.0d0*eyAng
q(9) = umb
call invariants(aR,exR,eyR,exAng,eyAng,umb,inv)
q(1:4)=inv(1:4)
q(5) = aR
q(6) = exR
q(7) = eyR
q(8) = exAng
q(9) = eyAng
q(10) = umb
! pairwise distances as second coordinate set
!call pair_distance(q, t(1:6))