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MQDS
0.0.1
Molecular Quantum Dynamics and Spectroscopy
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MQDS
0.0.1
Molecular Quantum Dynamics and Spectroscopy
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This is a module that contains the necessary variables, subroutines and functions to perform linear (and soon nonlinear) spectroscopy calculations. More...
Functions/Subroutines | |
| subroutine | initialize_spectroscopy |
| Allocate the necessary arrays for performing a spectroscopy calculation and read input from dipole.in. More... | |
| subroutine | finalize_spectroscopy |
| Deallocate the arrays from spectroscopy calculation. More... | |
| complex(dp) function, dimension(nstate, nstate) | dipole_operator (redmat) |
| Function to act dipole operator on the reduced density matrix from the left. More... | |
| complex(dp) function, dimension(nstate, nstate) | dipole_commutator (redmat) |
| Function to act dipole commutator on the reduced density matrix from the left. More... | |
| complex(dp) function, dimension(0 :nbstep/dump) | system_trace (redmat) |
| Function to find the linear response function for calculation of the absorption spectrum. More... | |
| subroutine | dipole_focus (x, p, xt, pt, weight, k_sign) |
| Subroutine that applies the dipole commutator the current reduced density matrix and then performs the focusing procedure on the resulting matrix to use as the sole initially-occupied states for subsequent propagation. More... | |
| complex(dp) function, dimension(8) | nonlinear_response (x, p, xt, pt, wt, k1, k2, k3) |
| Function that uses the sign of incoming wavevectors along with the current mapping variable values to calculate the different contributions to the total 3rd order nonlinear response function. More... | |
This is a module that contains the necessary variables, subroutines and functions to perform linear (and soon nonlinear) spectroscopy calculations.
| complex(dp) function, dimension(nstate, nstate) spectroscopy::dipole_commutator | ( | complex(dp), dimension(nstate, nstate) | redmat | ) |
Function to act dipole commutator on the reduced density matrix from the left.
| subroutine spectroscopy::dipole_focus | ( | real(dp), dimension(nstate), intent(in) | x, |
| real(dp), dimension(nstate), intent(in) | p, | ||
| real(dp), dimension(nstate), intent(in) | xt, | ||
| real(dp), dimension(nstate), intent(in) | pt, | ||
| complex(dp), intent(inout) | weight, | ||
| integer, intent(out) | k_sign | ||
| ) |
Subroutine that applies the dipole commutator the current reduced density matrix and then performs the focusing procedure on the resulting matrix to use as the sole initially-occupied states for subsequent propagation.
| complex(dp) function, dimension(nstate, nstate) spectroscopy::dipole_operator | ( | complex(dp), dimension(nstate, nstate) | redmat | ) |
Function to act dipole operator on the reduced density matrix from the left.
| subroutine spectroscopy::finalize_spectroscopy | ( | ) |
Deallocate the arrays from spectroscopy calculation.
| subroutine spectroscopy::initialize_spectroscopy | ( | ) |
Allocate the necessary arrays for performing a spectroscopy calculation and read input from dipole.in.
| complex(dp) function, dimension( 8 ) spectroscopy::nonlinear_response | ( | real(dp), dimension( nstate ) | x, |
| real(dp), dimension( nstate ) | p, | ||
| real(dp), dimension( nstate ) | xt, | ||
| real(dp), dimension( nstate ) | pt, | ||
| complex(dp) | wt, | ||
| integer | k1, | ||
| integer | k2, | ||
| integer | k3 | ||
| ) |
Function that uses the sign of incoming wavevectors along with the current mapping variable values to calculate the different contributions to the total 3rd order nonlinear response function.
| complex(dp) function, dimension(0 : nbstep / dump) spectroscopy::system_trace | ( | complex(dp), dimension(nstate, nstate, 0 : nbstep / dump) | redmat | ) |
Function to find the linear response function for calculation of the absorption spectrum.
1.8.14