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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 module contains the necessary functions for random number generation. More...
Functions/Subroutines | |
| subroutine | initialize_rn (my_pe) |
| cdf_g, cdf_e are radial cumulative distribution functions for the ground and first excited harmonic oscillator states More... | |
| real(dp) function, dimension(size(input)) | uniform_rn (input) |
| sample a uniform [0,1) random number More... | |
| real(dp) function, dimension(size(input)) | gaussian_rn (input) |
| Gaussian random number generation using the Box-Mueller process with two uniform [0,1) random number. More... | |
| subroutine | build_current_cdfs (c_f, c_b, islice) |
| This is a subroutine that builds the normalized cumulative distribution functions for the radial portion of the ground and first excited state harmonic states in polar coordinates ( \( (x - i p) \rightarrow r e^{-i \theta} \)) More... | |
| subroutine | sample_current_cdfs (r, rt) |
| subroutine to sample the current cumulative distribution functions for the radial portion of the harmonic oscillator states More... | |
| real(dp) function | ground_rn () |
| This function assigns a random number distributed according to the radial portion of the ground harmonic oscillator state in polar coordinates. More... | |
| real(dp) function | excited_rn () |
| This function assigns a random number distributed according to the radial portion of the first excited harmonic oscillator state in polar coordinates. More... | |
Variables | |
| real(dp), dimension(:,:), allocatable | radial_f |
| real(dp), dimension(:,:), allocatable | radial_b |
This module contains the necessary functions for random number generation.
| subroutine random_numbers::build_current_cdfs | ( | complex(dp), dimension( nstate ), intent(in) | c_f, |
| complex(dp), dimension( nstate ), intent(in) | c_b, | ||
| integer, intent(in) | islice | ||
| ) |
This is a subroutine that builds the normalized cumulative distribution functions for the radial portion of the ground and first excited state harmonic states in polar coordinates ( \( (x - i p) \rightarrow r e^{-i \theta} \))
| real(dp) function random_numbers::excited_rn | ( | ) |
This function assigns a random number distributed according to the radial portion of the first excited harmonic oscillator state in polar coordinates.
| real(dp) function, dimension(size(input)) random_numbers::gaussian_rn | ( | real(dp), dimension(:) | input | ) |
Gaussian random number generation using the Box-Mueller process with two uniform [0,1) random number.
| real(dp) function random_numbers::ground_rn | ( | ) |
This function assigns a random number distributed according to the radial portion of the ground harmonic oscillator state in polar coordinates.
| subroutine random_numbers::initialize_rn | ( | integer, intent(in), optional | my_pe | ) |
cdf_g, cdf_e are radial cumulative distribution functions for the ground and first excited harmonic oscillator states
radial_f, radial_b are the full radial CDFs for forward and backward mapping variables based on linear combinations of cdf_g, cdf_e where coefficients come from final mapping variable values from previous propagation. These are what the mapping variables are sampled from Inserts the random number generation seed based upon the current time. If the calculation is being done with MPI-parallelization, this subroutine takes the processing element ID number as an argument to ensure that the seeds are unique.
| subroutine random_numbers::sample_current_cdfs | ( | real(dp), dimension(nstate), intent(out) | r, |
| real(dp), dimension(nstate), intent(out) | rt | ||
| ) |
subroutine to sample the current cumulative distribution functions for the radial portion of the harmonic oscillator states
| real(dp) function, dimension(size(input)) random_numbers::uniform_rn | ( | real(dp), dimension(:) | input | ) |
sample a uniform [0,1) random number
| real(dp), dimension(:,:), allocatable random_numbers::radial_b |
| real(dp), dimension(:,:), allocatable random_numbers::radial_f |
1.8.14