Tutorial added; Numerov; new functions

Lobatto.f90

@@ -123,8 +123,7 @@ subroutine derLobattoMat(result,Ntot,rpt,w)
  integer(ik), intent(in) :: Ntot
  real(rk), intent(out) :: result(0:Ntot+1,0:Ntot+1)
  real(rk), intent(in) :: rpt(0:Ntot+1),w(0:Ntot+1)
- real(rk) :: elementres
- integer(ik) :: n,eta,k
+ integer(ik) :: n,eta
 
  do n=0,Ntot+1
  do eta=n,Ntot+1
@@ -148,7 +147,7 @@ subroutine derLobatto(result,n,eta,Ntot,rpt,w)
  real(rk), intent(out):: result
  integer(ik), intent(in):: n, Ntot,eta
  real(rk), intent(in):: w(0:Ntot+1), rpt(0:Ntot+1)
- real(rk):: pf, intresult,intpf, factor(0:Ntot+1),signrecorder
+ real(rk):: intpf, factor(0:Ntot+1),signrecorder
  integer(ik):: j,m,Nhalf
 
  Nhalf=(Ntot+2)/2

dipole.f90

@@ -2007,7 +2007,7 @@ end subroutine do_1st_half_tm
 
 
 
- subroutine do_LF_matrix_elements(iLF,iunit,jI,jF,icount)
+ subroutine  (iLF,iunit,jI,jF,icount)
  implicit none 
  real(rk),intent(in) :: jI,jF
  integer(ik),intent(in) :: iLF,iunit
@@ -2028,8 +2028,8 @@ subroutine do_LF_matrix_elements(iLF,iunit,jI,jF,icount)
  !
  ! Only the y-component is imaginary, which we make real here but indicate in richmol file
  !
- t(1,-1) = -1.0_rk/sqrt(2.0_rk)
- t(1,1) =  1.0_rk/sqrt(2.0_rk)
+ t(1,-1) =  1.0_rk/sqrt(2.0_rk)
+ t(1,1) = -1.0_rk/sqrt(2.0_rk)
  t(2,-1) = 1.0_rk/sqrt(2.0_rk)
  t(2,1) = 1.0_rk/sqrt(2.0_rk)
  t(3,0) = 1.0_rk

examples/KCs/KCs_07_j01234.inp

@@ -1,7 +1,3 @@
-(CaO molecule: Coupled rovibronic calculations)
-(Hunds case a, CaO_rovibronic_abinitio_Khalil_Leonard_JMS_2012.pdf)
-
-
 masses 38.9637074 132.905429
 molecule KCs
 

examples/tutorial/BeH_Koput_01.inp

@@ -0,0 +1,80 @@
+atoms Be H
+
+(Total number of states taken into account)
+nstates 1
+
+(Total angular momentum quantum - a value or an interval)
+jrot 0.5 - 2.5 
+
+
+(Defining the integration grid)
+grid
+ npoints 501
+ range 0.4 8.0
+ type 0 (nsub = 4 used by Stolyarov re 1.8)
+end
+
+(Vibrational basis set)
+CONTRACTION
+ vib
+ vmax 30
+END
+
+poten 1
+units cm-1 angstroms
+name 'X2Sigma+'
+lambda 0
+symmetry +
+mult 2
+type grid
+values 
+ 0.60 105169.63
+ 0.65 77543.34
+ 0.70 55670.88
+ 0.75 38357.64
+ 0.80 24675.42
+ 0.85 13896.77
+ 0.90 5447.96
+ 0.95 -1125.87
+ 1.00 -6186.94
+ 1.05 -10024.96
+ 1.10 -12872.63
+ 1.15 -14917.62
+ 1.20 -16311.92
+ 1.25 -17179.13
+ 1.30 -17620.16
+ 1.32 -17696.29
+ 1.33 -17715.26
+ 1.34 -17722.22
+ 1.35 -17717.69
+ 1.36 -17702.19
+ 1.37 -17676.19
+ 1.38 -17640.16
+ 1.40 -17539.76
+ 1.45 -17142.53
+ 1.50 -16572.59
+ 1.55 -15868.72
+ 1.60 -15063.34
+ 1.65 -14183.71
+ 1.70 -13252.86
+ 1.80 -11313.
+ 1.90 -9369.74
+ 2.00 -7518.32
+ 2.10 -5832.29
+ 2.20 -4366.71
+ 2.30 -3155.94
+ 2.40 -2208.98
+ 2.50 -1507.72
+ 2.60 -1013.23
+ 2.80 -456.87
+ 3.00 -221.85
+ 3.50 -72.13
+ 4.00 -41.65
+ 4.50 -24.9
+ 5.00 -14.32
+ 6.00 -4.74
+ 8.00 -0.75
+ 10.00 -0.19
+ 20.00 0
+end
+

examples/tutorial/BeH_Koput_02.inp

@@ -0,0 +1,49 @@
+atoms Be H
+
+(Total number of states taken into account)
+nstates 1
+
+(Total angular momentum quantum - a value or an interval)
+jrot 0.5 - 2.5 
+
+
+(Defining the integration grid)
+grid
+ npoints 501
+ range 0.4 8.0
+ type 0 (nsub = 4 used by Stolyarov re 1.8)
+end
+
+(Vibrational basis set)
+CONTRACTION
+ vib
+ vmax 30
+END
+
+
+
+poten 1
+name 'X2Sigma+'
+lambda 0
+symmetry +
+mult 2
+type EMO
+Values
+V0 0.00
+RE 1.342394
+DE 17590.00
+RREF -1.00000000
+PL 3.00000000
+PR 3.00000000
+NL 0.00000000
+NR 0.00000000
+b0 1.8400002 
+end 
+
+
+
+
+
+
+
+

examples/tutorial/BeH_Koput_03.inp

@@ -0,0 +1,124 @@
+atoms Be H
+
+(Total number of states taken into account)
+nstates 1
+
+(Total angular momentum quantum - a value or an interval)
+jrot 0.5 - 2.5 
+
+
+(Defining the integration grid)
+grid
+ npoints 501
+ range 0.4 8.0
+ type 0 (nsub = 4 used by Stolyarov re 1.8)
+end
+
+(Vibrational basis set)
+CONTRACTION
+ vib
+ vmax 30
+END
+
+
+
+poten 1
+name 'X2Sigma+'
+lambda 0
+symmetry +
+mult 2
+type EMO
+Values
+V0 0.00
+RE 1.342394
+DE 17590.00 fit
+RREF -1.00000000
+PL 3.00000000
+PR 3.00000000
+NL 0.00000000
+NR 0.00000000
+b0 1.8450002 fit
+end 
+
+
+FITTING
+JLIST 0.5 - 0.5
+itmax 12
+fit_factor 1e5
+output BeH_01
+lock 1000 
+robust 0.0001
+energies ( state v ilambda isigma omega weight comment <- state v ilambda isigma weigh
+ 0.5 + 1 0 1 0 0 0.5 0.5 1.00
+ 0.5 + 2 1986.416 1 1 0 0.5 0.5 1.00
+ 0.5 + 3 3896.871 1 2 0 0.5 0.5 1.00
+ 0.5 + 4 5729.26 1 3 0 0.5 0.5 1.00
+ 0.5 + 5 7480.338 1 4 0 0.5 0.5 1.00
+ 0.5 + 6 9145.132 1 5 0 0.5 0.5 0.00
+ 0.5 + 7 10716.163 1 6 0 0.5 0.5 0.00
+ 0.5 + 8 12182.207 1 7 0 0.5 0.5 0.00
+ 0.5 + 9 13525.788 1 8 0 0.5 0.5 0.00
+ 0.5 + 10 14718.082 1 9 0 0.5 0.5 0.00
+ 0.5 + 11 15709.384 1 10 0 0.5 0.5 0.00
+end
+
+
+
+abinitio poten 1
+units cm-1 angstroms
+name 'X2Sigma+'
+lambda 0
+symmetry +
+mult 2
+type grid
+values 
+ 0.60 105169.63
+ 0.65 77543.34
+ 0.70 55670.88
+ 0.75 38357.64
+ 0.80 24675.42
+ 0.85 13896.77
+ 0.90 5447.96
+ 0.95 -1125.87
+ 1.00 -6186.94
+ 1.05 -10024.96
+ 1.10 -12872.63
+ 1.15 -14917.62
+ 1.20 -16311.92
+ 1.25 -17179.13
+ 1.30 -17620.16
+ 1.32 -17696.29
+ 1.33 -17715.26
+ 1.34 -17722.22
+ 1.35 -17717.69
+ 1.36 -17702.19
+ 1.37 -17676.19
+ 1.38 -17640.16
+ 1.40 -17539.76
+ 1.45 -17142.53
+ 1.50 -16572.59
+ 1.55 -15868.72
+ 1.60 -15063.34
+ 1.65 -14183.71
+ 1.70 -13252.86
+ 1.80 -11313.
+ 1.90 -9369.74
+ 2.00 -7518.32
+ 2.10 -5832.29
+ 2.20 -4366.71
+ 2.30 -3155.94
+ 2.40 -2208.98
+ 2.50 -1507.72
+ 2.60 -1013.23
+ 2.80 -456.87
+ 3.00 -221.85
+ 3.50 -72.13
+ 4.00 -41.65
+ 4.50 -24.9
+ 5.00 -14.32
+ 6.00 -4.74
+ 8.00 -0.75
+ 10.00 -0.19
+ 20.00 0
+end
+