Recent changes to Features

Features modified by Ulf Lorenz

Ulf Lorenz — Tue, 07 May 2024 22:08:46 -0000

--- v19
+++ v20
@@ -1,6 +1,6 @@
 This page gives a brief overview of the implemented features in the latest development version. It should be pointed out that most of the code can handle density operators and wave functions; you need to change a few lines of code (use a commutator Liouvillian instead of a Schroedinger equation solver, for example), but much of the code is agnostic to the actual state that you deal with.

-Latest released version is 0.3.5
+Latest released version is 0.3.6

 * Grids
     * PlaneWaveDof: equally-spaced grid / plane wave expansion
@@ -56,13 +56,14 @@
     * Runge-Kutta solver of order 4/5, 5, 7/8, real time
     * Bulirsch-Stoer solver, real time
     * expansion in Chebychev polynomials, real and imaginary time
+    * expansion in Faber polynomials, real time
     * diagonalization (solver for time-independent Schroedinger equation)

 * Open-systems functionality
     * functions to set up a Lindblad Liouvillain, given eigenstates/-energies and a spectrum

 * Other:
-    * Plotting, at least for one-dimensional wave functions
+    * Plotting,  for one-dimensional wave functions
     * literal suffixes to input values in other units
     * Absorbing boundary conditions using power functions at the grid boundaries.
     * relaxation utilities to get the ground state or low excited states
@@ -75,4 +76,4 @@
     * operator transformations plus simple interface to simplify operator structure (combining, e.g., multiple potentials into a single potential)

 * Python interface
-    * plotting of 1D functions with a GUI (using matplotlib)
+    * plotting of 1D and 2D functions with a GUI (using matplotlib)

Features modified by Ulf Lorenz

Ulf Lorenz — Mon, 10 Apr 2023 20:42:24 -0000

--- v18
+++ v19
@@ -1,11 +1,12 @@
 This page gives a brief overview of the implemented features in the latest development version. It should be pointed out that most of the code can handle density operators and wave functions; you need to change a few lines of code (use a commutator Liouvillian instead of a Schroedinger equation solver, for example), but much of the code is agnostic to the actual state that you deal with.

-Latest released version is 0.3.3
+Latest released version is 0.3.5

 * Grids
     * PlaneWaveDof: equally-spaced grid / plane wave expansion
     * SphericalHarmonicsDof: expansion in spherical harmonics and corresponding grid.
     * CoupledChannelsDof: dummy grid for coupled channels / electronic states.
+    * AbstractDof: dummy grid for an abstract set of states, such as an eigenstate basis.

 * Initial wave functions
     * product of one-dimensional primitive one-dimensional states
@@ -57,6 +58,9 @@
     * expansion in Chebychev polynomials, real and imaginary time
     * diagonalization (solver for time-independent Schroedinger equation)

+* Open-systems functionality
+    * functions to set up a Lindblad Liouvillain, given eigenstates/-energies and a spectrum
+
 * Other:
     * Plotting, at least for one-dimensional wave functions
     * literal suffixes to input values in other units

Features modified by Ulf Lorenz

Ulf Lorenz — Sun, 08 Aug 2021 10:53:02 -0000

--- v17
+++ v18
@@ -1,36 +1,36 @@
 This page gives a brief overview of the implemented features in the latest development version. It should be pointed out that most of the code can handle density operators and wave functions; you need to change a few lines of code (use a commutator Liouvillian instead of a Schroedinger equation solver, for example), but much of the code is agnostic to the actual state that you deal with.

-Latest released version is 0.2.2
+Latest released version is 0.3.3

 * Grids
     * PlaneWaveDof: equally-spaced grid / plane wave expansion
-    * SphericalHarmonicsDof: expansion in spherical harmonics and corresponding quadrature grid.
+    * SphericalHarmonicsDof: expansion in spherical harmonics and corresponding grid.
     * CoupledChannelsDof: dummy grid for coupled channels / electronic states.

 * Initial wave functions
-    * product of one-dimensional primitive states
+    * product of one-dimensional primitive one-dimensional states
     * random wavefunctions
     * zero wavefunctions
     * pure density operators from a wave function
     * unit density operators
     * zero density operators
     * more complex states can be built by summing primitive states.
-    * primitive states:
-        * 1-D Gaussian initial state
-        * 1-D harmonic oscillator eigenstate
-        * 1-D Morse oscillator eigenstate
+    * primitive one-dimensional states:
+        * Gaussians
+        * harmonic oscillator eigenstate
+        * Morse oscillator eigenstate
         * Projection on a DVR grid point (for use with coupled channels)
         * Spherical harmonics
         * plane waves
-        * a given vector of values as input
+        * a given one-dimensional state as input

 * Operators
     * Cartesian kinetic energy (2m)^-1 d^2/dx^2 (assumes an FFTGrid)
     * Rotational kinetic energy L^2 / 2I
     * Momentum operator
-    * position operator
+    * coordinate operator
     * constants
-    * interval
+    * intervals
     * user-specifiable one-dimensional potential
     * harmonic potential
     * Mecke dipole
@@ -43,7 +43,7 @@
     * Taylor series potentials
     * 1D and ND projections onto a given state

-* Expressions
+* Expressions (components of the differential equation)
     * Schroedinger equation
     * Commutator Liouvillian
     * Lindblad dissipation
@@ -52,8 +52,8 @@
     * Equation system that handles multiple coupled equations

 * Propagators, both real and imaginary time
-    * Runge-Kutta solver of order 4/5, 5, 7/8, real and imaginary time
-    * Bulirsch-Stoer solver, real and imaginary time
+    * Runge-Kutta solver of order 4/5, 5, 7/8, real time
+    * Bulirsch-Stoer solver, real time
     * expansion in Chebychev polynomials, real and imaginary time
     * diagonalization (solver for time-independent Schroedinger equation)

@@ -68,8 +68,7 @@
     * manipulators for easy DVR/FBR transformations and calculation of expectation values
     * RedfieldFactory to set up a Redfield Liouvillian numerically using only the bath correlation functions and system-side coupling operators.
     * HarmonicOscillatorFactory to simplify setup of harmonic oscillator problems
-    * ProgramOptions allow you to define some parameters that can then be read from the command line or from a config file.
     * operator transformations plus simple interface to simplify operator structure (combining, e.g., multiple potentials into a single potential)

 * Python interface
-    * functionally complete; all but a handful of irrelevant functions are also offered in the Python interface
+    * plotting of 1D functions with a GUI (using matplotlib)

Features modified by Ulf Lorenz

Ulf Lorenz — Tue, 26 Jan 2021 20:08:30 -0000

--- v16
+++ v17
@@ -3,12 +3,12 @@
 Latest released version is 0.2.2

 * Grids
-    * PlaneWaveGrid: equally-spaced grid / plane wave expansion
-    * SphericalHarmonicsGrid: expansion in spherical harmonics and corresponding quadrature grid.
-    * CoupledChannels: dummy grid for coupled channels / electronic states.
+    * PlaneWaveDof: equally-spaced grid / plane wave expansion
+    * SphericalHarmonicsDof: expansion in spherical harmonics and corresponding quadrature grid.
+    * CoupledChannelsDof: dummy grid for coupled channels / electronic states.

 * Initial wave functions
-    * wavefunction as product of one-dimensional primitive states
+    * product of one-dimensional primitive states
     * random wavefunctions
     * zero wavefunctions
     * pure density operators from a wave function
@@ -30,6 +30,7 @@
     * Momentum operator
     * position operator
     * constants
+    * interval
     * user-specifiable one-dimensional potential
     * harmonic potential
     * Mecke dipole
@@ -39,7 +40,8 @@
     * operator given in matrix form
     * projection and transition operators for coupled channels
     * complex potentials (absorbing boundary conditions)
-    * Projection onto some state
+    * Taylor series potentials
+    * 1D and ND projections onto a given state

 * Expressions
     * Schroedinger equation
@@ -59,6 +61,7 @@
     * Plotting, at least for one-dimensional wave functions
     * literal suffixes to input values in other units
     * Absorbing boundary conditions using power functions at the grid boundaries.
+    * relaxation utilities to get the ground state or low excited states
     * observer that writes out state properties during propagation
     * observer that calculates and stores expectation values during propagation
     * functions to read in / write out data from/to a file

Features modified by Ulf Lorenz

Ulf Lorenz — Thu, 30 Jul 2020 21:40:48 -0000

--- v15
+++ v16
@@ -3,7 +3,7 @@
 Latest released version is 0.2.2

 * Grids
-    * FFTGrid: equally-spaced grid / plane wave expansion
+    * PlaneWaveGrid: equally-spaced grid / plane wave expansion
     * SphericalHarmonicsGrid: expansion in spherical harmonics and corresponding quadrature grid.
     * CoupledChannels: dummy grid for coupled channels / electronic states.

@@ -20,7 +20,8 @@
         * 1-D harmonic oscillator eigenstate
         * 1-D Morse oscillator eigenstate
         * Projection on a DVR grid point (for use with coupled channels)
-        * Projection on a FBR state (e.g., a spherical harmonic)
+        * Spherical harmonics
+        * plane waves
         * a given vector of values as input

 * Operators
@@ -67,5 +68,5 @@
     * ProgramOptions allow you to define some parameters that can then be read from the command line or from a config file.
     * operator transformations plus simple interface to simplify operator structure (combining, e.g., multiple potentials into a single potential)

-* Experimental python interface
+* Python interface
     * functionally complete; all but a handful of irrelevant functions are also offered in the Python interface

Features modified by Ulf Lorenz

Ulf Lorenz — Mon, 30 Dec 2019 20:53:21 -0000

--- v14
+++ v15
@@ -8,9 +8,12 @@
     * CoupledChannels: dummy grid for coupled channels / electronic states.

 * Initial wave functions
-    * wavefunction as product of 1D-states
-    * pure densities from a wave function
-    * arbitrary density operator in given basis
+    * wavefunction as product of one-dimensional primitive states
+    * random wavefunctions
+    * zero wavefunctions
+    * pure density operators from a wave function
+    * unit density operators
+    * zero density operators
     * more complex states can be built by summing primitive states.
     * primitive states:
         * 1-D Gaussian initial state
@@ -49,7 +52,7 @@
     * Runge-Kutta solver of order 4/5, 5, 7/8, real and imaginary time
     * Bulirsch-Stoer solver, real and imaginary time
     * expansion in Chebychev polynomials, real and imaginary time
-    * diagonalization (sover for time-independent Schroedinger equation)
+    * diagonalization (solver for time-independent Schroedinger equation)

 * Other:
     * Plotting, at least for one-dimensional wave functions
@@ -65,4 +68,4 @@
     * operator transformations plus simple interface to simplify operator structure (combining, e.g., multiple potentials into a single potential)

 * Experimental python interface
-    * not really useful yet, more of a prototype for very simple problems
+    * functionally complete; all but a handful of irrelevant functions are also offered in the Python interface

Features modified by Ulf Lorenz

Ulf Lorenz — Sun, 28 Apr 2019 15:22:28 -0000

--- v13
+++ v14
@@ -20,7 +20,7 @@
         * Projection on a FBR state (e.g., a spherical harmonic)
         * a given vector of values as input

-* Primitive operators
+* Operators
     * Cartesian kinetic energy (2m)^-1 d^2/dx^2 (assumes an FFTGrid)
     * Rotational kinetic energy L^2 / 2I
     * Momentum operator
@@ -35,18 +35,20 @@
     * operator given in matrix form
     * projection and transition operators for coupled channels
     * complex potentials (absorbing boundary conditions)
+    * Projection onto some state

-* Complex operators
-    * solver for Schroedinger equation (real / imaginary time)
-    * commutator for Liouville-von-Neumann equation (real/imaginary time)
-    * Lindblad dissipation superoperator
-    * Redfield dissipation superoperator
-    * Superoperator that applies an operator to the right/left of a density operator
+* Expressions
+    * Schroedinger equation
+    * Commutator Liouvillian
+    * Lindblad dissipation
+    * Redfield dissipation
+    * Liouvillian that applies an operator to the right/left of a density operator
+    * Equation system that handles multiple coupled equations

 * Propagators, both real and imaginary time
-    * Runge-Kutta solver of order 4/5, 5, 7/8
-    * Bulirsch-Stoer solver
-    * expansion in Chebychev polynomials
+    * Runge-Kutta solver of order 4/5, 5, 7/8, real and imaginary time
+    * Bulirsch-Stoer solver, real and imaginary time
+    * expansion in Chebychev polynomials, real and imaginary time
     * diagonalization (sover for time-independent Schroedinger equation)

 * Other:

Features modified by Ulf Lorenz

Ulf Lorenz — Mon, 24 Dec 2018 14:39:13 -0000

--- v12
+++ v13
@@ -18,6 +18,7 @@
         * 1-D Morse oscillator eigenstate
         * Projection on a DVR grid point (for use with coupled channels)
         * Projection on a FBR state (e.g., a spherical harmonic)
+        * a given vector of values as input

 * Primitive operators
     * Cartesian kinetic energy (2m)^-1 d^2/dx^2 (assumes an FFTGrid)
@@ -33,6 +34,7 @@
     * time-dependent function
     * operator given in matrix form
     * projection and transition operators for coupled channels
+    * complex potentials (absorbing boundary conditions)

 * Complex operators
     * solver for Schroedinger equation (real / imaginary time)
@@ -58,6 +60,7 @@
     * RedfieldFactory to set up a Redfield Liouvillian numerically using only the bath correlation functions and system-side coupling operators.
     * HarmonicOscillatorFactory to simplify setup of harmonic oscillator problems
     * ProgramOptions allow you to define some parameters that can then be read from the command line or from a config file.
+    * operator transformations plus simple interface to simplify operator structure (combining, e.g., multiple potentials into a single potential)

 * Experimental python interface
     * not really useful yet, more of a prototype for very simple problems

Features modified by Ulf Lorenz

Ulf Lorenz — Sun, 19 Aug 2018 16:44:17 -0000

--- v11
+++ v12
@@ -1,6 +1,6 @@
 This page gives a brief overview of the implemented features in the latest development version. It should be pointed out that most of the code can handle density operators and wave functions; you need to change a few lines of code (use a commutator Liouvillian instead of a Schroedinger equation solver, for example), but much of the code is agnostic to the actual state that you deal with.

-Latest released version is 0.2.1
+Latest released version is 0.2.2

 * Grids
     * FFTGrid: equally-spaced grid / plane wave expansion
@@ -29,6 +29,7 @@
     * harmonic potential
     * Mecke dipole
     * Morse potential
+    * oscillating laser fields, implemented are sin^2 and Gaussian shape functions
     * time-dependent function
     * operator given in matrix form
     * projection and transition operators for coupled channels
@@ -48,6 +49,7 @@

 * Other:
     * Plotting, at least for one-dimensional wave functions
+    * literal suffixes to input values in other units
     * Absorbing boundary conditions using power functions at the grid boundaries.
     * observer that writes out state properties during propagation
     * observer that calculates and stores expectation values during propagation
@@ -56,3 +58,6 @@
     * RedfieldFactory to set up a Redfield Liouvillian numerically using only the bath correlation functions and system-side coupling operators.
     * HarmonicOscillatorFactory to simplify setup of harmonic oscillator problems
     * ProgramOptions allow you to define some parameters that can then be read from the command line or from a config file.
+
+* Experimental python interface
+    * not really useful yet, more of a prototype for very simple problems

Features modified by Ulf Lorenz

Ulf Lorenz — Tue, 03 Apr 2018 21:28:20 -0000

--- v10
+++ v11
@@ -1,6 +1,6 @@
 This page gives a brief overview of the implemented features in the latest development version. It should be pointed out that most of the code can handle density operators and wave functions; you need to change a few lines of code (use a commutator Liouvillian instead of a Schroedinger equation solver, for example), but much of the code is agnostic to the actual state that you deal with.

-Latest released version is 0.1.4
+Latest released version is 0.2.1

 * Grids
     * FFTGrid: equally-spaced grid / plane wave expansion