# Projection - Example Input (3/3) # 11/2005 FO # 08/2006 FO - adjust for new FT method # This example will produce the "BMKPE" expansion of the BMKP H4 surface, # as suggested by Pogrebnya & Clary [CPL 363 (2002) 523, Section 2.2], # using the "projection" program. # This example actually consists of several files: # 1. pinputs/bmkpe_proj.inp # creates the expansion coefficients as vpot files # 2. pinputs/bmkpe_fit_000.inp ... pinputs/bmkpe_fit_222.inp # transforms these vpot files into natpots # 3. operators/bmkpe.op # shows how to use these natpots in an MCTDH operator file OP_DEFINE-SECTION title BMKPE in Jacobian coordinates end-title end-op_define-section PARAMETER-SECTION mass_R = 1.0d0, h-mass mass_RAB = 0.5d0, h-mass mass_RCD = 0.5d0, h-mass jtot = 0 # usually overridden by the input file j1 = 0 j2 = 0 j_cent = jtot^2/2.0/mass_R+jtot/2.0/mass_R centri1 = j1^2/2.0/mass_RAB+j1/2.0/mass_RAB centri2 = j2^2/2.0/mass_RCD+j2/2.0/mass_RCD end-parameter-section HAMILTONIAN-SECTION ----------------------------------------------------------------------- modes | R | RAB | RCD | AL | k1 | BE | k2 ----------------------------------------------------------------------- # --- Kinetic Energy --- -0.5/mass_R |1 q^-2 |4 j_p |5&7 cpp -0.5/mass_R |1 q^-2 |6 j_p |5&7 cpp -0.5/mass_R |1 q^-2 |4 j_m |5&7 cmm -0.5/mass_R |1 q^-2 |6 j_m |5&7 cmm 1.0 | KE | 1 | 1 | 1 | 1 | 1 | 1 1.0 | 1 | KE | 1 | 1 | 1 | 1 | 1 1.0 | 1 | 1 | KE | 1 | 1 | 1 | 1 0.5/mass_R | q^-2 | 1 | 1 | j^2 | 1 | 1 | 1 0.5/mass_RAB | 1 | q^-2 | 1 | j^2 | 1 | 1 | 1 0.5/mass_R | q^-2 | 1 | 1 | 1 | 1 | j^2 | 1 0.5/mass_RCD | 1 | 1 | q^-2 | 1 | 1 | j^2 | 1 0.5/mass_R | q^-2 | 1 | 1 | j_p | 1 | j_m | 1 0.5/mass_R | q^-2 | 1 | 1 | j_m | 1 | j_p | 1 -1.0/mass_R | q^-2 | 1 | 1 | 1 | q^2 | 1 | 1 -1.0/mass_R | q^-2 | 1 | 1 | 1 | 1 | 1 | q^2 -1.0/mass_R | q^-2 | 1 | 1 | 1 | q | 1 | q j_cent | q^-2 | 1 | 1 | 1 | 1 | 1 | 1 # --- Potential Energy --- 1.0 | A000 | 1 | 1 | aslegth:0_0 | 1 | aslegth:0_0 | 1 1.0 | A200 | 1 | 1 | aslegth:2_0 | 1 | aslegth:0_0 | 1 1.0 | A020 | 1 | 1 | aslegth:0_0 | 1 | aslegth:2_0 | 1 1.0 | A220 | 1 | 1 | aslegth:2_0 | 1 | aslegth:2_0 | 1 1.0 | A221 | 1 | 1 | aslegth:2_1 | kp1 | aslegth:2_1 | km1 1.0 | A221 | 1 | 1 | aslegth:2_1 | km1 | aslegth:2_1 | kp1 1.0 | A222 | 1 | 1 | aslegth:2_2 | kp2 | aslegth:2_2 | km2 1.0 | A222 | 1 | 1 | aslegth:2_2 | km2 | aslegth:2_2 | kp2 ----------------------------------------------------------------------- end-hamiltonian-section LABELS-SECTION A000 = natpot{a000} A200 = natpot{a200} A020 = natpot{a020} A220 = natpot{a220} A221 = natpot{a221} A222 = natpot{a222} # the natpots referenced here were produced by the input files # bmkpe_fit_000.inp ... bmkpe_fit_222.inp kp1 = shift[1] km1 = shift[-1] kp2 = shift[2] km2 = shift[-2] end-labels-section end-operator