prg_quantumdynamics_mod.F90 File Reference

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Modules
module	prg_quantumdynamics_mod
	A module to add in common quantum dynamical operations.

Functions/Subroutines
subroutine, public	prg_quantumdynamics_mod::prg_kick_density (kick_direc, kick_mag, dens, norbs, mdim, S, SINV, which_atom, r, bmltype, thresh)
	Provides perturbation to initial density matrix in the form of an electric field kick. This routine does: \(\hat{\rho_{kick}} = \exp{\frac{-i}{\hbar}\hat{V}}\hat{\rho}\hat{S}\exp{\frac{i}{\hbar}\hat{V}}\hat{S^{-1}}\) where \(\hat{V}\) is the field disturbance. More...
subroutine, public	prg_quantumdynamics_mod::prg_get_sparsity_cplxmat (matrix_type, element_type, thresh, a_dense)
	This computes the sparsity of a complex matrix given a threshold value This routine does: \( f = \frac{N_0}{N_{tot}}\) where \(f\) is the sparsity, \(N_0\) is the number of values less than the threshold, and \(N_{tot}\) is the total number of values. The sparsity and threshold are printed to the screen. More...
subroutine, public	prg_quantumdynamics_mod::prg_get_sparsity_realmat (matrix_type, element_type, thresh, a_dense)
	This computes the sparsity of a real matrix given a threshold value This routine does: \( f = \frac{N_0}{N_{tot}}\) where \(f\) is the sparsity, \(N_0\) is the number of values less than the threshold, and \(N_{tot}\) is the total number of values. The sparsity and threshold are printed to the screen. More...
subroutine, public	prg_quantumdynamics_mod::prg_kick_density_bml (kick_direc, kick_mag, rho_bml, s_bml, sinv_bml, mdim, which_atom, r, matrix_type, thresh)
	Provides perturbation to initial density matrix in the form of an electric field kick given input matricies in BML format. This routine does: \(\hat{\rho_{kick}} = \exp{\frac{-i}{\hbar}\hat{V}}\hat{\rho}\hat{S}\exp{\frac{i}{\hbar}\hat{V}}\hat{S^{-1}}\) where \(\hat{V}\) is the field disturbance. More...
subroutine, public	prg_quantumdynamics_mod::prg_lvni_bml (h1_bml, sinv_bml, dt, hbar, rhoold_bml, rho_bml, aux_bml, matrix_type, mdim, thresh)
	Performs Liouville-von Neumann integration using leap-frog method. This routine does: \(\hat{\rho}(t+\Delta t)=\hat{\rho}(t-\Delta t) +2\Delta t\frac{\partial \hat{\rho}(t)}{\partial t}\) where the time derivative of the density matrix is defined as follows: \(\frac{\partial\hat{\rho}(t)}{\partial t}=\frac{-i}{\hbar}\left(S^{-1}\hat{H}(t)\hat{\rho}(t)-\hat{\rho}(t)\hat{H}(t)S^{-1}\right)\). More...
subroutine, public	prg_quantumdynamics_mod::prg_getcharge (rho_bml, s_bml, charges, aux_bml, z, spindex, N, nats, thresh)
	Constructs the charges from the density matrix. More...
subroutine, public	prg_quantumdynamics_mod::prg_getdipole (charges, r, mu)
	This routine computes the dipole moment of the system with units determined by the units of the coordinate matrix and charges given. More...
subroutine, public	prg_quantumdynamics_mod::prg_excitation (fill_mat, orbit_orig, orbit_exci)
	Produce an excitation in the initially calculated density matrix to. More...

Variables
integer, parameter	prg_quantumdynamics_mod::dp = kind(1.0d0)