CN111462826A - Method for prompting quantum chemical simulation calculation progress, electronic equipment and storage medium - Google Patents
Method for prompting quantum chemical simulation calculation progress, electronic equipment and storage medium Download PDFInfo
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Abstract
The invention discloses a method for prompting quantum chemical simulation calculation progress, electronic equipment and a storage medium, wherein the method for prompting the quantum chemical simulation calculation progress comprises the following steps: acquiring a log file recorded in a quantum chemical simulation calculation process; analyzing the file content of the log file to obtain quantum chemical simulation calculation progress information; and prompting the calculation progress of each molecular model in the molecular model group to be calculated according to the quantum chemical simulation calculation progress information. The method for prompting the quantum chemical simulation calculation progress and the electronic equipment can prompt the progress of each molecular model, so that the iterative convergence condition of each molecular model in a molecular model group to be calculated can be known in time, a reference is provided for the work arrangement of a user, and the work efficiency is improved.
Description
Technical Field
The present invention relates to the field of quantum computing, and in particular, to a method for prompting progress of quantum chemical simulation computation, an electronic device for performing the method, and a computer storage medium storing the method.
Background
Quantum computing can be applied to solve classical and delicate chemical problems, making possible the design of new materials, drugs, catalysts or high temperature superconductors, and thus quantum computational chemistry is rapidly becoming a interdisciplinary field requiring quantum information and computational chemistry knowledge. However, in the face of the huge amount of computation involved in computational chemistry, classical computers have limited capabilities in terms of computational accuracy, computational size, and the like, and have limited the development of computational chemistry to some extent, and therefore, quantum computers have come up with the move.
In the current development level of Quantum computers, chemical simulation can be realized on the Quantum computer through a Variational Quantum eigenvalue solving algorithm (VQE for short). The algorithm is used as a quantum and classical mixed algorithm for searching a characteristic value of a large matrix, so that the coherence of a quantum state can be ensured, and a calculation result can reach chemical precision.
However, quantum chemical simulation is very computationally intensive in computing multimolecular models or complex molecular models, e.g., few seconds, minutes, and many days, weeks, or even months. When the properties of the molecular model are calculated by using quantum chemical simulation, the total time required by calculation can be roughly estimated according to the number of electrons of the molecular model and past experience, and the current real-time progress condition cannot be known in time during actual calculation, so that the work arrangement and the work efficiency of workers are influenced.
Disclosure of Invention
The present invention is directed to solving at least one of the problems of the prior art.
Therefore, an object of the present invention is to provide a method for prompting the progress of quantum chemical simulation computation, which can prompt the progress of the computation of a chemical molecular model in real time during quantum chemical simulation computation, thereby improving the work efficiency and facilitating the work arrangement.
It is another object of the invention to provide a non-transitory computer storage medium.
It is a further object of the invention to provide an electronic device.
In order to achieve the above object, a method for prompting progress of quantum chemical simulation computation according to an embodiment of the first aspect of the present invention includes: acquiring a log file recorded in a quantum chemical simulation calculation process; analyzing the file content of the log file to obtain quantum chemical simulation calculation progress information; and prompting the calculation progress of each molecular model in the molecular model group to be calculated according to the quantum chemical simulation calculation progress information.
According to the method for prompting the quantum chemical simulation calculation progress, the log file recorded in the quantum chemical simulation calculation process is obtained, the quantum chemical simulation calculation progress information is obtained, and the progress of each molecular model is prompted according to the quantum chemical simulation calculation progress information, so that the real-time calculation progress of the molecular model can be known in time, a reference is provided for work arrangement, and the work efficiency is improved.
In some embodiments, parsing the file content of the log file to obtain quantum chemical simulation computation progress information comprises: and analyzing the file content of the log file to obtain the actual iteration times of each molecular model and the set maximum iteration times.
In some embodiments, prompting the computation progress of each molecular model in the molecular model group to be computed according to the quantum chemical simulation computation progress information includes:
calculating the number of times of non-iteration of each molecular model according to the maximum iteration number and the actual iteration number;
prompting the actual number of iterations and the number of non-iterations for each of the molecular models. Thus, the convergence of each molecule iteration can be seen, which can better guide the user's work.
In some embodiments, prompting the actual number of iterations and the number of non-iterations for each of the molecular models comprises: and controlling a display unit to display the actual iteration times and the non-iteration times of each molecular model by using a progress bar, wherein the progress bar comprises N sections of sub-progress bars, N is equal to the number of the molecular models in the molecular model group to be calculated, and each section of the sub-progress bar prompts the actual iteration times and the non-iteration times of the corresponding molecular model. Therefore, the current actual iteration times and the calculation convergence condition of each molecular model can be known in time, reference is provided for adjusting the iteration times, and the working efficiency is improved.
In some embodiments, each segment of the sub-progress bar is controlled to display the actual number of iterations and the number of non-iterations of the corresponding molecular model in different colors. Therefore, the actual iteration convergence condition of each molecular model can be checked more clearly and intuitively, reference is provided for work arrangement, and work efficiency is improved.
In a second aspect, the present invention provides a non-transitory computer storage medium, wherein a computer program is stored thereon, and when the computer program is executed, the computer program implements the method for prompting the progress of quantum chemical simulation computation.
An electronic device according to an embodiment of the third aspect of the present invention includes: at least one processor; a memory communicatively coupled to at least one of the processors; wherein the memory has stored therein a computer program executable by at least one of the processors, the computer program, when executed by at least one of the processors, implementing the method of prompting progress in quantum chemical simulation calculations of any of claims 1-5.
According to the electronic equipment provided by the embodiment of the invention, the processor executes the method for prompting the quantum chemical simulation calculation progress, and the real-time calculation progress of each molecular model can be prompted, so that the iterative convergence condition can be known in time, a reference is provided for the work arrangement of a user, and the work efficiency can be improved.
In some embodiments, the electronic device further comprises: and the display unit is connected with at least one processor and used for providing a progress bar so as to prompt the calculation progress of each molecular model in the molecular model group to be calculated. Therefore, the actual iteration convergence condition of each molecular model can be checked more clearly and intuitively, reference is provided for work arrangement, and work efficiency is improved.
Additional aspects and advantages of the invention will be set forth in part in the description which follows and, in part, will be obvious from the description, or may be learned by practice of the invention.
Drawings
The above and/or additional aspects and advantages of the present invention will become apparent and readily appreciated from the following description of the embodiments, taken in conjunction with the accompanying drawings of which:
FIG. 1 is a flow diagram of recording a log file computed during a quantum chemical simulation computation according to one embodiment of the invention;
FIG. 2 is a flow diagram of a method of prompting progress of a quantum chemical simulation computation according to one embodiment of the invention;
FIG. 3 is a block diagram of an electronic device according to one embodiment of the invention;
fig. 4 is a block diagram of an electronic device according to another embodiment of the invention.
Detailed Description
Embodiments of the present invention will be described in detail below, the embodiments described with reference to the drawings being illustrative, and the embodiments of the present invention will be described in detail below.
When quantum chemical simulation is performed, it is often necessary to calculate a group of molecular models, which may be referred to as a group of molecular models to be calculated, where the group of molecular models to be calculated includes a plurality of molecular models, and for example, the number of the molecular models is denoted as N. In order to know the real-time calculation progress of each molecular model in real time, the calculation progress of each molecular model can be prompted.
In the embodiment of the invention, when the molecular model in the molecular model group to be calculated is calculated, the related log file is recorded to record the calculation progress information of the current molecular model, for example, the log file includes a log file a and a log file B, where the log file a records the total iteration times total _ iters of the molecular model group to be calculated and the current iteration times cur _ iters of the molecular model group to be calculated, and the log file B records the maximum iteration times MaxIter and the actual iteration times RealIter configured for each molecular model.
The following describes a process of recording a log file a and a log file B in a process of performing simulation computation on a molecular model in a to-be-computed molecular model group, and specifically includes the following steps as shown in fig. 1.
And step S1, reading the configuration parameters and carrying out quantum chemical simulation initialization work.
For example, total _ iters ═ N × MaxIter is set, current iteration count curriters and index value i of the molecular model, i ═ 0,1 — 1 are set. The initial value of the current iteration cur _ iters is 0, and the initial value of the index value i of the molecular model is 0.
And step S2, traversing the molecular model group to be calculated, and executing step S3 aiming at the current molecular model in the traversed analysis model group to be calculated.
Step S3, judging whether all the molecular models of the molecular model group to be calculated are traversed completely, if so, directly executing step S9; if not, step S4 is performed.
Step S4, setting the iterative computation times iter of the traversed current molecular model and the actual iterative times RealIter of the current molecular model; iterating and updating the iteration calculation times iter of the current molecular model and the actual iteration times RealIter of the current molecular model; wherein: the initial value of the iterative computation time variable iter of the current molecular model is 0, and 1 is added every time the iterative computation time variable iter is updated; the initial value of the actual iteration number variable RealIter of the current molecular model is 0, and 1 is added once each iteration is updated.
Step S5, judging whether the iterative computation time iter value of the current molecular model is smaller than the set maximum iterative time MaxIter of the current molecular model; if so, go to step S6; if not, step S7 is performed.
Step S6, executing a quantum chemical simulation calculation, and judging whether the calculation result is converged; if not, returning to execute the step S4; if converged, step S7 is performed.
Step S7, saving the actual iteration number RealIter and the maximum iteration number MaxIter of the current molecular model.
Step S8, updating and saving the current iteration count cur _ iters of the to-be-computed molecular model set according to the maximum iteration count MaxIter, the index value i of the current molecular model, and the iteration computation count iter of the current molecular model.
Step S9 stores the calculation result, and generates log file a and log file B.
In the embodiment, in the process of calculating the molecular models in the molecular model group to be calculated, the back end, such as a processor, can calculate and record the generated log file a and the generated log file B in real time, so that the front end, such as a display screen, can prompt the calculation progress of each molecular model, the current calculation progress of the molecular models in the molecular model group to be calculated can be known in time, the work arrangement of workers is facilitated, and the work efficiency is improved.
A method of prompting progress of quantum chemical simulation computation according to an embodiment of the present invention is described below with reference to the accompanying drawings.
Fig. 2 is a flowchart of a method for prompting progress of quantum chemical simulation computation according to an embodiment of the present invention, and as shown in fig. 2, the method of the embodiment of the present invention at least includes the following steps S101 to S103.
Step S101, obtaining a log file recorded in the quantum chemical simulation calculation process. For example, log files a and B recorded in the calculation process may be obtained.
And step S102, analyzing the file content of the log file to obtain quantum chemical simulation calculation progress information. For example, total iteration times total _ iters and current iteration times cur _ iters of the molecular model group to be calculated recorded in the log file a may be obtained, and the maximum iteration times MaxIter and the actual iteration times RealIter of each molecular model configuration recorded in the log file B may be obtained.
And S103, prompting the calculation progress of each molecular model in the molecular model group to be calculated according to the quantum chemical simulation calculation progress information.
In some examples, the display unit may be controlled to prompt the progress information of the quantum chemical simulation computation, for example, the progress information may be prompted by a text prompt, a graphic display, a progress bar, or other forms, which are not limited herein.
According to the method for prompting the quantum chemical simulation calculation progress, the log file recorded in the quantum chemical simulation calculation process is obtained, the quantum chemical simulation calculation progress information is obtained, and the calculation progress of each molecular model is prompted according to the quantum chemical simulation calculation progress information, so that the real-time calculation progress of the molecular model in the molecular model group to be calculated can be known in time, a reference is provided for the work arrangement of workers, and the work efficiency is improved.
In some embodiments, in order to know the current computation progress of each molecular model of the group of molecular models to be computed, the file content of the log file recorded in the computation process may be analyzed, the actual iteration number of each molecular model is obtained, and the maximum iteration number is set. For example, the file content of the log file B is analyzed to obtain the actual iteration number and the maximum iteration number of each molecular model recorded by the log file B, and the iteration number is prompted, so that the actual iteration number of each molecular model can be known.
However, if only the actual iteration number of the molecular model in the molecular model group to be calculated is displayed, the convergence condition of the current molecular model cannot be better understood, and reference cannot be provided for iterative calculation for adjusting the molecular model. If the set iteration number is not reasonable, the iteration number may need to be adjusted for multiple times, which also affects the working efficiency to a certain extent.
In view of the above problems, in the embodiment of the present invention, the number of times of non-iteration of each molecular model may be calculated according to the maximum number of iterations and the actual number of iterations, and the actual number of iterations and the number of times of non-iteration of each molecular model are prompted, and based on the actual number of iterations and the number of times of non-iteration, for example, the smaller the number of times of non-iteration, the closer the convergence is, so that the convergence of each molecular iteration can be seen, and the work of the user can be better guided.
In some embodiments of the present invention, the control display unit displays the actual iteration times and the non-iteration times of each molecular model by using a progress bar, where the progress bar includes N segments of sub-progress bars, where N is equal to the number of the molecular models in the molecular model group to be calculated, and each segment of the sub-progress bar prompts the actual iteration times and the non-iteration times of the corresponding molecular model. The progress bars are segmented, the sub-progress bars correspond to the molecular models one by one, and each sub-progress bar prompts the actual iteration times and the non-iteration times of the corresponding molecular model, so that the current actual iteration times and the calculation convergence condition of each molecular model in the molecular model group to be calculated can be known in time, a reference is provided for adjusting the iteration times, and the working efficiency and the work arrangement of a user are improved.
In some embodiments, each segment of the sub-progress bar displayed by the control display unit displays the actual number of iterations and the number of non-iterations of the corresponding molecular model in different colors. For example, the actual number of iterations of the corresponding molecular model is shown in blue, and the number of non-iterations of the corresponding molecular model is shown in red in each segment of the sub-progress bar. Therefore, the iterative convergence condition of each molecular model can be checked more intuitively and clearly, and the work of a user can be guided better and the work efficiency can be improved.
In summary, according to the method for prompting the computation progress of the quantum chemical simulation in the embodiment of the present invention, on one hand, the computation progress of each molecular model in the computation can be recorded as a log file during the quantum chemical computation simulation, and further, during the quantum chemical simulation computation, a display end, such as a display unit, can be controlled to scan the recorded information at regular time, and can be displayed to a user in a certain form, for example, in a progress bar manner, that is, the computation progress of each molecular model is prompted, so that the user can know the current computation progress of each molecular model in time, a reference is provided for the user to work and arrange, and the work efficiency is improved. On the other hand, the information recorded by the log file can keep the corresponding iteration information when each molecular model is optimized, so that when the progress information of each molecular model is prompted, the progress bar can be segmented to represent the calculation progress of different molecular models, and the maximum iteration times and the actual iteration times are marked and set in different colors in each segment of the sub-progress bar, so that the iterative convergence condition of each molecular model can be more clearly and more intuitively known, a reference is provided for better guiding a user to simulate calculation work, and the working efficiency is improved.
The second aspect of the present invention also provides a non-transitory computer storage medium, on which a computer program is stored, and when the computer program is executed, the method for prompting the progress of the quantum chemical simulation computation of the above embodiments is implemented.
An electronic apparatus according to an embodiment of the present invention is described below with reference to the drawings.
Fig. 3 is a block diagram of an electronic device according to an embodiment of the invention, and as shown in fig. 3, an electronic device 1 of an embodiment of the invention includes at least one processor 10, and a memory 20 communicatively coupled to the at least one processor 10.
The memory 20 stores therein a computer program executable by the at least one processor 10, and the computer program, when executed by the at least one processor 10, implements the method for prompting progress of quantum chemical simulation computation according to the above embodiment.
In an example, the electronic device 1 may be a computer device, a quantum computer, other data processing device, or the like. The processor 10 acquires a log file recorded in the quantum chemical simulation calculation process; analyzing the file content of the log file to obtain quantum chemical simulation calculation progress information; and prompting the calculation progress of each molecular model in the molecular model group to be calculated according to the quantum chemical simulation calculation progress information. Therefore, the progress of quantum chemical simulation calculation can be known in time, reference is provided for work arrangement of a user, and the work efficiency is improved.
In an embodiment, as shown in fig. 4, the electronic device 1 comprises a display unit 30, such as a display screen, and the display unit 30 is connected to the at least one processor 10 for providing a progress bar to prompt the progress of the calculation of each molecular model in the molecular model group to be calculated. For example, the progress bar may be divided into N sub-progress bars, each of which displays progress information of the corresponding molecular model, such as an actual iteration number and an unexcited iteration number, and further, each of the sub-progress bars may also display the actual iteration number and the unexcited iteration number of the molecular model by different colors, specifically referring to the description of the above embodiment. Therefore, the iterative convergence condition of each molecular model can be more clearly and more intuitively known, a reference is provided for better guiding a user to simulate calculation work, and the work efficiency is improved.
In the description herein, references to the description of the term "one embodiment," "some embodiments," "an illustrative embodiment," "an example," "a specific example," or "some examples" or the like mean that a particular feature, structure, material, or characteristic described in connection with the embodiment or example is included in at least one embodiment or example of the invention. In this specification, the schematic representations of the terms used above do not necessarily refer to the same embodiment or example.
While embodiments of the invention have been shown and described, it will be understood by those of ordinary skill in the art that: various changes, modifications, substitutions and alterations can be made to the embodiments without departing from the principles and spirit of the invention, the scope of which is defined by the claims and their equivalents.
Claims (8)
1. A method for prompting computation progress of quantum chemical simulation is characterized by comprising the following steps:
acquiring a log file recorded in a quantum chemical simulation calculation process;
analyzing the file content of the log file to obtain quantum chemical simulation calculation progress information;
and prompting the calculation progress of each molecular model in the molecular model group to be calculated according to the quantum chemical simulation calculation progress information.
2. The method for prompting quantum chemical simulation computational progress according to claim 1, wherein analyzing the file content of the log file to obtain quantum chemical simulation computational progress information comprises:
and analyzing the file content of the log file to obtain the actual iteration times of each molecular model and the set maximum iteration times.
3. The method for prompting quantum chemical simulation computation progress according to claim 2, wherein prompting the computation progress of each molecular model in the molecular model group to be computed according to the quantum chemical simulation computation progress information comprises:
calculating the number of times of non-iteration of each molecular model according to the maximum iteration number and the actual iteration number;
prompting the actual number of iterations and the number of non-iterations for each of the molecular models.
4. The method for prompting quantum chemical simulation computation progress according to claim 3, wherein prompting the actual number of iterations and the number of non-iterations of each molecular model comprises:
and controlling a display unit to display the actual iteration times and the non-iteration times of each molecular model by using a progress bar, wherein the progress bar comprises N sections of sub-progress bars, N is equal to the number of the molecular models in the molecular model group to be calculated, and each section of the sub-progress bar prompts the actual iteration times and the non-iteration times of the corresponding molecular model.
5. The method for prompting quantum chemical simulation computation progress according to claim 4, wherein each segment of the sub-progress bar is controlled to display the actual iteration number and the non-iteration number of the corresponding molecular model in different colors.
6. A non-transitory computer storage medium having stored thereon a computer program that, when executed, implements the method of prompting progress of quantum chemical simulation calculations of any of claims 1-5.
7. An electronic device, comprising:
at least one processor;
a memory communicatively coupled to at least one of the processors;
wherein the memory has stored therein a computer program executable by at least one of the processors, the computer program, when executed by at least one of the processors, implementing the method of prompting progress in quantum chemical simulation calculations of any of claims 1-5.
8. The electronic device of claim 7, further comprising:
and the display unit is connected with at least one processor and used for providing a progress bar so as to prompt the calculation progress of each molecular model in the molecular model group to be calculated.
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| WO2019104440A1 (en) * | 2017-11-30 | 2019-06-06 | 1Qb Information Technologies Inc. | Methods and systems for quantum computing enabled molecular ab initio simulations using quantum-classical computing hardware |
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