first README

BIN/colmad3.sh

@@ -1,9 +1,9 @@
-dir=~/Dropbox/MadWave3/git-madwave3/SRC
+dir=../SRC
 dir2=$dir/AUXILIARy-CODES
 dir3=$dir/bound-lanz
 dir4=$dir/photo
 
-pot=~/Dropbox/MadWave3/MadWave3-v6/
+pot=../SRC
 
 ###################### compiling modules
 
@@ -58,7 +58,7 @@ mpif77 -O3 -o sigma.out $dir2/sigmaFromS2prod.f $dir/liboctdyn.f
 rm cheby-spectra.out
 mpif77 -O3 -o cheby-spectra.out $dir4/cheby-spectra.f 
 
-echo "10 executable codes 9: mad3.out bndgrid.out distri.out distriREAC.out crp.out cip.out rate.out rates2s.out sigma.out cheby-spectra.out"
+echo "10 executable codes: mad3.out bndgrid.out distri.out distriREAC.out crp.out cip.out rate.out rates2s.out sigma.out cheby-spectra.out"
 
 echo "removing *.o and *.mod"
 rm -f *.o *.mod

EXAMPLES/H+DH-v0j0/colpot.sh

@@ -1,4 +1,4 @@
-dir=../../SRC/madwave3
+dir=../../SRC
 pot=../../PES/H3
 
 mpif77 -O3 -o pot.out $dir/mod_gridYpara_01y2.f $dir/mod_pot_01y2.f $dir/mod_baseYfunciones_01y2.f \

README.md

@@ -0,0 +1,73 @@
+====
+Madwave3: quantum wavepacket of triatomic systems 
+====
+
+It is a fortran77 code, parallelized with MPI and openMP,
+for the quantum propagation wave packets describing dynamics in triatomic systems,
+ for treating state-to-state reactive and inelastic scattering::
+
+ $ 01(v,j) + 2 --> 02(v',j') + 1
+
+and photodissociation::
+
+ $ 01-2 +h nu --> 01(v,j) +2
+ $ --> 02(v',j') + 1
+
+in several electronic states, which are considered to be
+diabatic (diagonal) in the 01+2 reactant channel, and non-diagonal
+for 02+1 product channel as a general situation.
+
+The user-provided potential must be set for each particular 012 system,
+ according to the examples. For photodissociation, the electric-dipole
+transition moments between the initial (adiabatic) and the final
+electronic states need also to be be provided.
+
+The main program is mad3.out for the wave packet propagation, but
+also a bound state program, bndgrid.out, to calculate the initial vibrational
+state for photodissociation. There are other auxiliary programs to
+calculate the reactive/inelastic cross sections
+
+Installation
+============
+
+All source programs (in fortran) and examples are downloaded by cloning
+the repository::
+
+$ git clone https://github.com/octavioroncero/madwave3
+
+that will create the directory madwave3 with 4 sub-directories
+
+  BIN EXAMPLES PES SRC
+
+For the instalation of the general purpose program::
+
+$ cd BIN
+$ source ./colmad3.sh
+
+and it will create 10 executables
+
+bndgrid.out cheby-spectra.out cip.out colmad3.sh crp.out distri.out distriREAC.out mad3.out rate.out rates2s.out sigma.out 
+
+which are independent on the potential used. 
+
+mad3.out (and bndgrid.out) read the potential, fragments wave functions and electric dipole moments in
+
+../pot ../func ../dip ../bnd (the 2 last in the case of photodissociation)
+
+in which the user-provided potential program write the required information.
+
+An example (for H+HD using the BKMP2 PES) can be found in directory
+EXAMPLES/H+DH-v0j0::
+
+$ ./colpot.sh
+$ ./pot.out
+
+will generate that information.
+colpot.sh is a shell that compile the potential to generate pot.out,
+providing an example of adapting a external potential
+
+It uses the data in "input.dat" organized in different namelist
+which is also used by mad3.out code to calculate state-to-state reation
+probabilities for each partial wave (total angular momenbtum J)
+
+

SRC/mod_photoini_01y2.f

@@ -368,17 +368,17 @@ subroutine dip_bndgrid
  do iprocbnd=0,nprocbnd-1
  if(iparini.eq.1)then
  write(filebnd
- & ,'("../../bndJ",i1,"p/bnd.iv",i3.3,".ip",i3.3)')
+ & ,'("../bndJ",i2.2,"p/bnd.iv",i3.3,".ip",i3.3)')
  & Jtotini,nvbound,iprocbnd
 
- write(filegrid,'("../../bndJ",i1,"p/grid.ip",i3.3)')
+ write(filegrid,'("../bndJ",i2.2,"p/grid.ip",i3.3)')
  & Jtotini,iprocbnd
  elseif(iparini.eq.-1)then
  write(filebnd
- & ,'("../../bndJ",i1,"m/bnd.iv",i3.3,".ip",i3.3)')
+ & ,'("../bndJ",i2.2,"m/bnd.iv",i3.3,".ip",i3.3)')
  & Jtotini,nvbound,iprocbnd
 
- write(filegrid,'("../../bndJ",i1,"m/grid.ip",i3.3)')
+ write(filegrid,'("../bndJ",i2.2,"m/grid.ip",i3.3)')
  & Jtotini,iprocbnd
  else
  write(6,*)' no good iparini =',iparini
@@ -540,7 +540,7 @@ subroutine dip_bndbase
 * Numerical radial function in rp
  write(6,*)' reading r functions for the wvp grid'
  call flush(6)
- frpini='../../bndele/rpwf1'
+ frpini='../bndele/rpwf1'
  write(6,"(/,5x,'Openining ifile= ',i3,' file: ',a40)")ifile
  & ,frpini
  open(ifile,file=frpini,status='old')
@@ -560,7 +560,7 @@ subroutine dip_bndbase
 
  write(6,*)' reading R functions for the wvp grid'
  call flush(6)
- fRgini='../../bndele/Rgwf1'
+ fRgini='../bndele/Rgwf1'
  write(6,"(/,5x,'Openining ifile= ',i3,' file: ',a40)")ifile
  & ,fRgini
  open(ifile,file=fRgini,status='old')
@@ -578,9 +578,9 @@ subroutine dip_bndbase
 * Coefficient and basis set of the initial state
 
  if(iparini.gt.0)then
- write(fcoef,'("../../bndele/Xlie.J",i2.2,".p.j0")')Jtotini
+ write(fcoef,'("../bndele/Xlie.J",i2.2,".p.j0")')Jtotini
  else
- write(fcoef,'("../../bndele/Xlie.J",i2.2,".m.j0")')Jtotini
+ write(fcoef,'("../bndele/Xlie.J",i2.2,".m.j0")')Jtotini
  endif
  write(6,*)' Reading coefficients in file= ',fcoef
  call flush(6)