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General quantum dynamics code using curvilinear coordinates and a numerical kinetic energy operator (with Tnum) : (i) Vibrational levels, intensities for floppy molecular system (ii) Wave-packet propagation with or witout time dependant Hamiltonian (iii) Quantum gate and optimal control.

HTML 0.10% Fortran 96.62% Roff 0.20% DIGITAL Command Language 0.01% Shell 1.71% Makefile 0.87% Perl 0.26% Modula-3 0.20% C 0.02% Awk 0.01%
coordinates-transformations curvilinear-coordinates quantum-chemistry quantum-dynamics tnum

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elvibrot-tnumtana's Issues

The variable nrho when cos_th=True

Hi Prof. David Lauvergnat,
I have a question about the effect of variable nrho when I set cos_th = True in the name_transfo='poly' scheme.
It seems that nrho=1 or 2 will get the same result. Is this nrho neglected when cos_th = True?

&variables
nrho=1
Old_Qtransfo=f
nb_Qtransfo=3
Tana=t
/
&Coord_transfo name_transfo='bunch_poly' nb_vect=2 inTOout=f /
10. 1. 1.
O H H

&Coord_transfo name_transfo='poly' cos_th=t /
&vector nb_vect=1 Frame=t iAtA=1 iAtB=2 / : R1: A1->A2
&vector iAtA=1 iAtB=3 / : R2: A1->A3

&Coord_transfo name_transfo='active' /
1 1 1

&minimum Read_nameQ=t /
R1 2.
R2 1.1
c2 0.5
**
Best,
Jiajun

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