CN110867215B

CN110867215B - Molecular electron energy information calculation method and system

Info

Publication number: CN110867215B
Application number: CN201810977921.1A
Authority: CN
Inventors: 王阔; 张艳侠; 马蕊英; 黄玉洪; 柳伟
Original assignee: China Petroleum and Chemical Corp; Sinopec Dalian Research Institute of Petroleum and Petrochemicals
Current assignee: Sinopec Dalian Petrochemical Research Institute Co ltd; China Petroleum and Chemical Corp
Priority date: 2018-08-27
Filing date: 2018-08-27
Publication date: 2022-09-09
Anticipated expiration: 2038-08-27
Also published as: CN110867215A

Abstract

The invention provides a molecular electron energy information calculation method and a system, wherein the method comprises the following steps: calculating a binary number sequence group A and a quaternary number sequence group B of all electronic tracks according to the atomic track truncation radius of a molecular system to be calculated, and reducing the binary number sequence group A and the quaternary number sequence group B to obtain a binary number sequence group A1 and a quaternary number sequence group B1; reducing the quaternary numbering sequence group B1 to obtain a quaternary numbering sequence group B2, and dividing the quaternary numbering sequence group B2 into: a set of radial basis function interpolation base points B21 and a set of radial basis function interpolation calculation points B22. The method and the system can greatly reduce the time overhead of the whole calculation process, and can complete the calculation and evaluation of the electronic energy information of the molecules with larger scale in the same calculation time.

Description

Molecular electron energy information calculation method and system

Technical Field

The invention relates to the technical field of research on distillate oil hydrogenation catalysts, in particular to a molecular electron energy information calculation method and a molecular electron energy information calculation system.

Background

One of the important tasks of petrochemical industry is to process macromolecular crude oil or other pretreated distillate oil with low quality, high impurity content and high dry point through hydrogenation reaction to generate various distillate oil products with high quality, low impurity content and high added value and raw materials of downstream petrochemical products. Only with respect to the catalytic process involved in oil processing, the process is a chemical process for selecting and controlling chemical reactions by means of catalysts in the chemical reaction process.

In the research process, the catalyst can be used as a 'pseudo molecule', and according to the 'front line orbit theory', the interaction (bonding or weak interaction) of the reactant molecule and the 'pseudo molecule' follows the 'symmetry matching' and 'energy matching' rules of the orbit. The strength of this bond depends on how well the relative orbitals of the reactant molecules match the energies of the "pseudo-molecular" orbitals representing the catalyst. Thus, the most essential basis and basis for catalyst design is the targeted modulation of the energy distribution of the front-line orbitals relative to the "pseudo-molecules" representing the catalyst based on the energy distribution of the front-line orbitals of the reactant molecules in order to achieve "energy matching" of the catalyst system to the reactant system. Therefore, the energy of the front orbit of the reactant has profound guiding significance for the design of the catalyst.

The most efficient method for the "front-line orbital energy" calculation of reactants and catalyst systems is the quantum chemical calculation method. Among the many methods of quantum chemical computation, the de novo method is the most accurate and rigorous, except for information concerning atomic species, which does not require the input of any experimental parameters. The method theoretically has corresponding algorithm support for the calculation of the front-line orbit energy of the chemical cluster system comprising reactant molecules and a catalyst system.

Unfortunately, the integral calculation and the Fock matrix diagonalization of the algorithm in the actual calculation process are very large in calculation amount. Only regarding integral calculation involved in the actual calculation process, the calculation generally comprises electronic interaction integral calculation, electronic kinetic energy integral calculation and electronic nucleus attraction integral calculation of a system, and the calculation overheads of the three types of integrals (binary and ternary sequence group number) are all in direct proportion to the square of the quantity of the basis group functions adopted in the calculation process; the calculation cost (the number of quaternary sequence groups) of the electronic mutual exclusion integrals involved in the calculation process is in direct proportion to the fourth power of the number of basis group functions adopted in the calculation process.

Therefore, the relationship between the calculation overhead of the chemical cluster system and the calculation system scale (mainly referring to the electron number of the calculation system) severely limits the description and analysis of the method for the front-line track information of the large-scale chemical cluster! The petrochemical research result shows that the higher the distillation temperature of the general raw oil fraction is, the higher the molecular weight of the corresponding hydrocarbon molecules is, that is, the more the number of the hydrocarbon atoms contained in the hydrocarbon molecules of the oil product is, and the experimental estimation shows that the number of the carbon atoms in the corresponding hydrocarbon molecules of the distillate oil with the temperature of more than 500 ℃ is generally not less than 35. With the increasing degree of the heavy oil raw material, the scale of the molecules of the hydrocarbon and the derivatives thereof required to be treated by the catalytic reaction in the oil refining process is increasing. These features further add to the complexity of the molecular energy calculations for the corresponding hydrocarbons and their derivatives. Although the calculation of the molecular energy of the macromolecular hydrocarbon and the derivative thereof has crucial significance to the design of the related catalyst, the existing theory and calculation of the molecular energy of the macromolecular hydrocarbon and the derivative thereof are greatly limited!

Disclosure of Invention

Aiming at the defects of the prior art, the invention provides a molecular electron energy information calculation method and a molecular electron energy information calculation system.

In a first aspect, an embodiment of the present invention provides a molecular electron energy information calculation method, where the method includes:

numbering all electronic tracks related to a molecular system to be calculated, and calculating a binary numbering sequence group A and a quaternary numbering sequence group B of all the electronic tracks according to the atomic track truncation radius of the molecular system;

respectively reducing the binary numbering sequence group A and the quaternary numbering sequence group B according to a preset algorithm to obtain a reduced binary numbering sequence group A1 and a reduced quaternary numbering sequence group B1;

according to the spatial symmetry information of the molecular system, the quaternary numbering sequence group B1 is reduced to obtain a reduced quaternary numbering sequence group B2, and the quaternary numbering sequence group B2 is divided into: a radial basis function interpolation base point set B21 and a radial basis function interpolation calculation point set B22;

according to the binary number sequence group A1, the ternary number sequence group D1 and the radial basis function interpolation base point set B21, electronic interaction integral, electronic kinetic energy integral and electron nucleus attraction integral of the molecular system are calculated in parallel, and corresponding integral calculation values are respectively used as partial matrix elements of an electronic interaction integral matrix, an electronic kinetic energy integral matrix and an electron nucleus attraction integral matrix; wherein the ternary number sequence group D1 is calculated according to the binary number sequence group A1;

according to the interpolation base points corresponding to the set B21, electronic mutual exclusion integrals of the set B22 are calculated in parallel, and corresponding integral calculation values are used as partial matrix elements of an electronic mutual exclusion integral matrix;

restoring all matrix elements of the electronic interaction integral matrix and the electronic kinetic energy integral matrix according to an integral calculation value corresponding to the binary number sequence A1 and a mapping relation array C1 between the binary number sequence A and the binary number sequence A1, and generating the electronic interaction integral matrix and the electronic kinetic energy integral matrix;

restoring all matrix elements of the electron core attraction integral matrix according to the integral calculation value corresponding to the ternary number sequence group D1 and the corresponding mapping relation array, and generating the electron core attraction integral matrix;

restoring all matrix elements of the electronic mutual exclusion integral matrix according to an integral calculation value corresponding to the quaternary serial number sequence group B2, a mapping relation array C2 between the quaternary serial number sequence group B and the quaternary serial number sequence group B1 and a mapping relation array C3 between the quaternary serial number sequence group B1 and the quaternary serial number sequence group B2, and generating an electronic mutual exclusion integral vector;

constructing a two-dimensional electron exclusion matrix according to the electron mutual exclusion integral vector, the quaternary serial number group B and a data structure BB corresponding to the quaternary serial number group B; wherein the data structure BB comprises: a first column element and a second column element of the quaternary numbering sequence group B, and corresponding position numbers of the first column element and the second column element in the quaternary numbering sequence group B;

calculating a density matrix of the molecular system according to a preset initial density matrix, a Hamilton matrix and a Fock matrix, and calculating the electronic property and other physical quantities of the molecular system according to the density matrix of the molecular system; the Hamilton matrix is obtained according to the electron kinetic energy integral matrix and the electron core attraction integral matrix, and the Fock matrix is obtained according to the Hamilton matrix and the two-dimensional electron repulsion matrix.

In a second aspect, an embodiment of the present invention provides a molecular electron energy information calculation system, where the system includes:

the first calculation module is used for numbering all the electronic tracks related to a molecular system to be calculated, and calculating a binary number sequence group A and a quaternary number sequence group B of all the electronic tracks according to the atomic track truncation radius of the molecular system;

a first reduction module, configured to respectively reduce the binary number sequence group a and the quaternary number sequence group B according to a preset algorithm, so as to obtain a reduced binary number sequence group a1 and a reduced quaternary number sequence group B1;

a second reduction module, configured to reduce the quaternary numbering sequence group B1 according to the spatial symmetry information of the molecular system to obtain a reduced quaternary numbering sequence group B2, and divide the quaternary numbering sequence group B2 into: a radial basis function interpolation base point set B21 and a radial basis function interpolation calculation point set B22;

the first integration module is used for calculating the electron interaction integration, the electron kinetic energy integration and the electron nucleus attraction integration of the molecular system in parallel according to the binary number sequence group A1, the ternary number sequence group D1 and the radial basis function interpolation base point set B21, and respectively taking corresponding integration calculation values as partial matrix elements of an electron interaction integration matrix, an electron kinetic energy integration matrix and an electron nucleus attraction integration matrix; wherein the ternary number sequence group D1 is calculated according to the binary number sequence group A1;

the second integration module is used for calculating the electronic mutual exclusion integration of the set B22 in parallel according to the interpolation base point corresponding to the set B21, and taking the corresponding integration calculation value as a partial matrix element of the electronic mutual exclusion integration matrix;

the first restoring module is used for restoring all matrix elements of the electronic interaction integral matrix and the electronic kinetic energy integral matrix according to an integral calculation value corresponding to the binary number sequence group A1 and a mapping relation array C1 between the binary number sequence group A and the binary number sequence group A1, and generating the electronic interaction integral matrix and the electronic kinetic energy integral matrix;

the second restoring module is used for restoring all matrix elements of the electron core attraction integral matrix according to the integral calculation value corresponding to the ternary number sequence group D1 and the corresponding mapping relation array and generating the electron core attraction integral matrix;

a third restoring module, configured to restore all matrix elements of the electronic mutual exclusion integration matrix according to an integral calculation value corresponding to the quaternary numbering sequence group B2, a mapping relation array C2 between the quaternary numbering sequence group B and the quaternary numbering sequence group B1, and a mapping relation array C3 between the quaternary numbering sequence group B1 and the quaternary numbering sequence group B2, and generate an electronic mutual exclusion integration vector;

the construction module is used for constructing a two-dimensional electronic exclusion matrix according to the electronic mutual exclusion integral vector, the quaternary serial number sequence group B and a data structure BB corresponding to the quaternary serial number sequence group B; wherein the data structure BB comprises: a first column element and a second column element of the quaternary numbering sequence group B, and corresponding position numbers of the first column element and the second column element in the quaternary numbering sequence group B;

the second calculation module is used for calculating the density matrix of the molecular system according to a preset initial density matrix, a Hamilton matrix and a Fock matrix, and calculating the electronic property and other physical quantities of the molecular system according to the density matrix of the molecular system; the Hamilton matrix is obtained according to the electron kinetic energy integral matrix and the electron core attraction integral matrix, and the Fock matrix is obtained according to the Hamilton matrix and the two-dimensional electron repulsion matrix.

In a third aspect, an embodiment of the present invention provides an electronic device, where the device includes a memory and a processor, and the processor and the memory complete mutual communication through a bus; the memory stores program instructions executable by the processor, and the processor calls the program instructions to execute the molecular electron energy information calculation method.

In a fourth aspect, an embodiment of the present invention provides a computer-readable storage medium, on which a computer program is stored, which, when executed by a processor, implements the molecular electron energy information calculation method described above.

According to the molecular electronic energy information calculation method and system provided by the embodiment of the invention, a binary number sequence group A and a quaternary number sequence group B of all electronic orbits are calculated according to the atomic orbit truncation radius of a molecular system to be calculated, the binary number sequence group A and the quaternary number sequence group B are respectively reduced according to a preset algorithm to obtain a reduced binary number sequence group A1 and a reduced quaternary number sequence group B1, the quaternary number sequence group B1 is reduced according to the spatial symmetry information of the molecular system to obtain a reduced quaternary number sequence group B2, and the quaternary number sequence group B2 is divided into: the radial basis function interpolation base point set B21 and the radial basis function interpolation calculation point set B22 utilize the data structure BB corresponding to the quaternary serial number sequence group B when constructing the two-dimensional electron exclusion matrix, so that the time overhead of the whole calculation process can be greatly reduced, and meanwhile, the calculation and evaluation of the electron energy information of molecules with larger scale can be completed in the same calculation time.

Drawings

In order to more clearly illustrate the embodiments of the present invention or the technical solutions in the prior art, the drawings used in the description of the embodiments or the prior art will be briefly introduced below, and it is obvious that the drawings in the following description are some embodiments of the present invention, and for those skilled in the art, other drawings can be obtained according to these drawings without creative efforts.

FIG. 1 is a flow chart of a method for calculating molecular electron energy information according to an embodiment of the present invention;

FIG. 2 is a schematic structural diagram of a molecular electron energy information calculation system according to an embodiment of the present invention;

FIG. 3 is a schematic structural diagram of an electronic device according to an embodiment of the present invention;

fig. 4 is a schematic diagram of an integration area division process according to an embodiment of the present invention.

Detailed Description

In order to make the objects, technical solutions and advantages of the embodiments of the present invention clearer, the technical solutions in the embodiments of the present invention will be clearly and completely described below with reference to the drawings in the embodiments of the present invention, and it is obvious that the described embodiments are some embodiments of the present invention, but not all embodiments. All other embodiments, which can be obtained by a person skilled in the art without making any creative effort based on the embodiments in the present invention, belong to the protection scope of the present invention.

Fig. 1 is a flowchart of a method for calculating molecular electron energy information according to an embodiment of the present invention, as shown in fig. 1, the method includes:

step 1, numbering all electronic orbits related to a molecular system to be calculated, and calculating a binary numbering sequence group A and a quaternary numbering sequence group B of all electronic orbits according to the atomic orbit truncation radius of the molecular system;

step 2, respectively reducing the binary numbering sequence group A and the quaternary numbering sequence group B according to a preset algorithm to obtain a reduced binary numbering sequence group A1 and a reduced quaternary numbering sequence group B1;

step 3, according to the spatial symmetry information of the molecular system, reducing the quaternary numbering sequence group B1 to obtain a reduced quaternary numbering sequence group B2, and dividing the quaternary numbering sequence group B2 into: a radial basis function interpolation base point set B21 and a radial basis function interpolation calculation point set B22;

step 4, according to the binary number sequence group A1, the ternary number sequence group D1 and the radial basis function interpolation base point set B21, calculating the electron interaction integral, the electron kinetic energy integral and the electron nucleus attraction integral of the molecular system in parallel, and respectively using corresponding integral calculation values as partial matrix elements of an electron interaction integral matrix, an electron kinetic energy integral matrix and an electron nucleus attraction integral matrix; wherein the ternary number sequence group D1 is calculated according to the binary number sequence group A1;

step 5, parallelly calculating the electronic mutual exclusion integrals of the set B22 according to interpolation base points corresponding to the set B21, and taking corresponding integral calculation values as partial matrix elements of the electronic mutual exclusion integral matrix;

step 6, restoring all matrix elements of the electronic interaction integral matrix and the electronic kinetic energy integral matrix according to an integral calculation value corresponding to the binary number sequence group A1 and a mapping relation array C1 between the binary number sequence group A and the binary number sequence group A1, and generating the electronic interaction integral matrix and the electronic kinetic energy integral matrix;

step 7, restoring all matrix elements of the electron core attraction integral matrix according to an integral calculation value corresponding to the ternary number sequence group D1 and a corresponding mapping relation array, and generating the electron core attraction integral matrix;

step 8, restoring all matrix elements of the electronic mutual exclusion integral matrix according to an integral calculation value corresponding to the quaternary serial number sequence group B2, a mapping relation array C2 between the quaternary serial number sequence group B and the quaternary serial number sequence group B1 and a mapping relation array C3 between the quaternary serial number sequence group B1 and the quaternary serial number sequence group B2, and generating an electronic mutual exclusion integral vector;

step 9, constructing a two-dimensional electron exclusion matrix according to the electron mutual exclusion integral vector, the quaternary serial number sequence group B and a data structure BB corresponding to the quaternary serial number sequence group B; wherein the data structure BB comprises: a first column element and a second column element of the quaternary numbering sequence group B, and corresponding position numbers of the first column element and the second column element in the quaternary numbering sequence group B;

step 10, calculating a density matrix of the molecular system according to a preset initial density matrix, a Hamilton matrix and a Fock matrix, and calculating electronic properties and other physical quantities of the molecular system according to the density matrix of the molecular system; the Hamilton matrix is obtained according to the electron kinetic energy integral matrix and the electron core attraction integral matrix, and the Fock matrix is obtained according to the Hamilton matrix and the two-dimensional electron repulsion matrix.

Specifically, the electronic energy information calculation method provided by the embodiment of the present invention can be used for calculating the electronic energy information of the molecule, and can also be used for calculating the electronic energy information of the cluster. The following describes the technical scheme provided by the embodiment of the invention in detail by taking the molecule as an example.

Each molecule has a corresponding set of basis data, including: the method comprises the following steps of obtaining space geometric data of molecular system atoms, atomic number information, atomic orbit truncation radius information and orbit basis set function information of electrons corresponding to each atom. The spatial geometry data of the atoms of the molecular system refers to three-dimensional cartesian coordinates of atomic nuclei containing atoms in the system, the scale of the three-dimensional cartesian coordinates is N × 3, N refers to the number of atoms of the molecular system, the atomic number information refers to the number of nuclear charges of the atoms of the system, the orbital group function of electrons is a function set approximately describing the initial form of the electron orbits and related parameters, in this embodiment, the STO-3G group is taken as an example and is taken as a subsequent calculation group, but the group used in the calculation of the present invention is not limited to the STO-3G group.

The system can number all the electron orbits related to the molecules of the whole calculation, and calculate all the electron orbit binary number sequence groups A and the quaternary number sequence groups B related to the subsequent calculation according to the corresponding atomic orbit truncation radii. The atomic orbit truncation radius refers to an influence range which needs to be considered in the integration process in the subsequent integration calculation, and is a real number larger than 0 or an infinite number, and the value of the atomic orbit truncation radius can be set according to experience or can be manually specified according to the calculation requirement, and in this embodiment, the integral truncation radius involved in the subsequent calculation is specified to be 10 angstroms.

Because the number of the binary number sequence group a and the quaternary number sequence group B is very large, in order to reduce the calculation time, the system may reduce the binary number sequence group a according to a preset algorithm, and store the original binary number sequence group a, the binary number sequence group a1 obtained after reduction, and the mapping relationship array C1 between the binary number sequence group a1 and the binary number sequence group a. After obtaining the binary number sequence group a1, the system can obtain the ternary number sequence group D1 according to the binary number sequence group a 1.

Similarly, the system may also reduce the quaternary numbering sequence group B according to a preset algorithm, and store the original quaternary numbering sequence group B, the quaternary numbering sequence group B1 obtained after reduction, and the mapping relationship array C2 between the quaternary numbering sequence group B1 and the quaternary numbering sequence group B.

In order to further reduce the computation time, the system may reduce the quaternary number sequence group B1 according to the spatial symmetry information of the molecular system, and store the quaternary number sequence group B1, the quaternary number sequence group B2 obtained after reduction, and the mapping relationship array C3 between the quaternary number sequence group B1 and the quaternary number sequence group B2. Having obtained quaternary number sequence group B2, the system can classify quaternary number sequence group B2 into two categories: one is a radial basis function interpolation base point set B21, and the other is a radial basis function interpolation calculation point set B22.

Then, the system can calculate the corresponding electron interaction integral, electron kinetic energy integral and electron nucleus attraction integral based on the binary number sequence group a1, the ternary number sequence group D1 and the quaternary number sequence group B2 according to a specific integral method, and the calculation results are respectively used as the partial matrix elements of the electron interaction integral matrix, the electron kinetic energy integral matrix and the electron nucleus attraction integral matrix. The system can parallelly calculate the electronic mutual exclusion integrals of the set B22 according to the interpolation base points corresponding to the set B21, and take the corresponding integral calculation values as partial matrix elements of the electronic mutual exclusion integral matrix, so that the calculation time can be further reduced.

Then, the system can restore all matrix elements of the electronic interaction integral matrix and the electronic kinetic energy integral matrix based on the integral calculation value corresponding to the binary number sequence group A1 and the mapping relation array C1, construct the electronic interaction integral matrix in a two-dimensional matrix form by taking all matrix elements of the electronic interaction integral matrix as elements, and construct the electronic kinetic energy integral matrix in a two-dimensional matrix form by taking all matrix elements of the electronic kinetic energy integral matrix as elements.

The system can restore all matrix elements of the electron core attraction integration matrix based on the integral value corresponding to the ternary number sequence group D1 and the mapping relation array, and construct the electron core attraction integration matrix in a two-dimensional matrix form by taking all matrix elements of the electron core attraction integration matrix as elements.

The system can restore all matrix elements of the electronic mutual exclusion integration matrix based on the integral calculation value corresponding to the quaternary number sequence group B2 and the mapping relation arrays C3 and C2, and construct the electronic mutual exclusion integration vector in a one-dimensional vector form by taking all matrix elements of the electronic mutual exclusion integration matrix as elements.

The system may divide the first and second column elements of the quaternary numbered ordered group B based on each row of the ordered group, and then generate a data structure BB, which includes two parts: the first part is the first and second rows of elements of the quaternary numbering sequence, and the second part is the position number of the corresponding quaternary numbering sequence containing the first two rows of elements in the quaternary numbering sequence B. The system can construct a two-dimensional electron exclusion matrix according to the electron exclusion integral vector, the quaternary serial number sequence group B and a data structure BB corresponding to the quaternary serial number sequence group B. The system can construct a two-dimensional Hamilton matrix involved in subsequent calculation based on the electron kinetic energy integral matrix and the electron nuclear attraction integral matrix obtained through calculation.

The system may preset an initial density matrix and construct a Fock matrix from the Hamilton matrix and the generated two-dimensional electron repulsion matrix. And transforming the generated Fock matrix and obtaining the characteristic value, recalculating the density matrix of the molecular system and replacing the initial density matrix, repeating the process until the difference value of the density matrices obtained by two adjacent iterative calculations is less than the specified value, and recording the corresponding density matrix at the moment. The system can calculate the electronic properties of the molecular system based on the finally obtained density matrix.

According to the molecular electronic energy information calculation method provided by the embodiment of the invention, a binary number sequence group A and a quaternary number sequence group B of all electronic tracks are calculated according to the atomic track truncation radius of a molecular system, the binary number sequence group A and the quaternary number sequence group B are respectively reduced according to a preset algorithm to obtain a reduced binary number sequence group A1 and a reduced quaternary number sequence group B1, the quaternary number sequence group B1 is reduced according to the spatial symmetry information of the molecular system to obtain a reduced quaternary number sequence group B2, and the quaternary number sequence group B2 is divided into: the radial basis function interpolation base point set B21 and the radial basis function interpolation calculation point set B22 utilize the data structure BB corresponding to the quaternary numbering sequence group B when constructing the two-dimensional electronic repulsion matrix, and the method can greatly reduce the time cost of the whole calculation process, and can complete the calculation and evaluation of the electronic energy information of the molecules with larger scale in the same calculation time.

Optionally, on the basis of the foregoing embodiment, the generating process of the binary number order group a includes:

sequencing all atoms in the molecular system according to the X coordinate, the Y coordinate and the Z coordinate of the atomic nucleus;

screening out primary atoms corresponding to each first atom from all atoms; the first atom is any atom in the molecular system, and in three distances between an X coordinate, a Y coordinate and a Z coordinate corresponding to each initially selected atom and the X coordinate, the Y coordinate and the Z coordinate of the first atom, each distance is smaller than the truncation radius of the atomic orbit;

for each first atom, screening out a final atom from all the corresponding primary atoms; wherein the distance between each of the final atoms and the first atom is less than the atom orbit truncation radius;

and acquiring a binary number sequence group set corresponding to the first atom according to the electronic orbits contained in each first atom and the final selected atom corresponding to the first atom, and merging the binary number sequence group sets corresponding to all atoms to acquire a binary number sequence group A of all the electronic orbits.

Specifically, the system may generate the binary number order group a described in the above embodiments as follows. The system can sequence all atoms in the molecular system according to the X coordinate, the Y coordinate and the Z coordinate of the atomic nucleus and record corresponding atomic number.

The system can mark any atom in a molecular system as a first atom, calculate three distances between an X coordinate, a Y coordinate and a Z coordinate corresponding to all the atoms and the X coordinate, the Y coordinate and the Z coordinate corresponding to the first atom, screen the corresponding atom as a primary selected atom of the first atom if each distance in the three distances is smaller than the truncation radius of an atom track, screen out all the primary selected atoms corresponding to the first atom, record an atom number corresponding to the primary selected atom of the first atom, and generate a primary selected atom set according to the atom number.

The system may calculate the distance between each first atom and each first-selected atom, and screen out the first-selected atoms whose distance is less than the truncation radius of the atom orbit as a final-selected atom.

For the first atom and all the corresponding final atoms, the system can count the electron orbitals contained in each atom in turn and mark the atom to which it belongs and the orbit type as the electron orbit characteristics. Wherein the 1S track is labeled 1, the 2S track is labeled 2, the Px track is labeled 3, the Py track is labeled 4, and the Pz track is labeled 5. And obtaining a binary number sequence group set corresponding to the first atom according to the electronic orbit characteristic of each atom.

The system can collect a union set of the binary number sequence group corresponding to each first atom in the molecular system, and combine the binary number sequence group obtained after collection set collection with the electronic track information contained in each atom to obtain the binary number sequence group A of all the electronic tracks.

According to the molecular electron energy information calculation method provided by the embodiment of the invention, all atoms in a molecular system are sequenced according to the X coordinate, the Y coordinate and the Z coordinate of atomic cores, primary atoms corresponding to each first atom are screened out from all atoms, final atoms are screened out from all primary atoms corresponding to each first atom, a binary number sequence set corresponding to each first atom is obtained according to an electron orbit contained in each first atom and the final atom corresponding to each first atom, and a binary number sequence set corresponding to all atoms is merged to obtain a binary number sequence set A of all electron orbits, so that the method is more scientific.

Optionally, on the basis of the foregoing embodiment, the generating process of the binary number order group a1 includes:

s31, creating a set T1 and a set T2; wherein the set T1 is initially an empty set, and the set T2 includes all elements of the binary number order group a;

s32, scanning the elements in the set T2 in sequence, if the set T1 is an empty set, adding a first element in the set T2 into the set T1, and deleting the first element in the set T2; if the set T1 is not an empty set and a first preset condition is satisfied between the elements in the sets T2 and T1, deleting the corresponding elements in the set T2 and recording the position of each element in the set T1 in the set T1 into the relational mapping array C1; wherein the first preset condition comprises: the numerical values are the same and the sequence is opposite; if the set T1 is not an empty set and the first preset condition is not satisfied between the elements in the set T2 and the set T1, adding the corresponding element of the set T2 to the set T1, simultaneously deleting the corresponding element from the set T2, and recording the position of the corresponding element in the set T1 into the relational mapping array C1;

s33, repeatedly executing step S32 until the set T2 becomes an empty set, and taking the resulting set T1 as the binary number sequence group a 1.

Specifically, the system may reduce the binary number order group a as follows to obtain the binary number order group a1 described in the above embodiments.

The system may first divide the obtained binary number order group a into two sets T1 and T2. All elements of the binary number order group a are counted in a set T2, and T1 is recorded as an empty set. For example, in the present embodiment, the set T1 is initially an empty set, and the T2 contains 64 sets {1, 1} through {8, 8 }.

The system may then scan set T2 in turn, adding the first element in set T2 to set T1 and deleting the element from set T2 and recording the position of the first element in set T1 into relational mapping array C1 if set T1 is an empty set.

The system may preset a condition, which may be recorded as a first preset condition, where the first preset condition is: the two elements are equal in value and in reverse order. If the set T1 is not an empty set, the elements in the set T2 are scanned, and if the elements in the set T2 and the elements in the set T1 satisfy a first preset condition, the corresponding elements in the set T2 are deleted, and the positions of the corresponding elements which are the same as the elements in the set T1 are recorded in a relational mapping array C1. Otherwise, if the element in set T2 and the element in set T1 do not satisfy the first preset condition, the system may add the first element of set T2 to set T1 while deleting the element from set T2 and record the position of the element in set T1 into relational mapping array C1.

The above steps are repeatedly executed until T2 becomes an empty set, and the finally obtained set T1 is set as the reduced binary number sequence group a 1.

The system may also reduce the quaternary numbering sequence group B as follows to obtain a reduced quaternary numbering sequence group B1.

Specifically, the system may divide the obtained quaternary numbering order group B into two sets Q1 and Q2, count the first element of quaternary numbering order group B into set Q1 and the remaining elements into set Q2, and record the position of this element in set Q1 into relational mapping array C2.

Assuming that the ordering sequence number of the element included in Q1 is {1,2,3,4}, the following seven types of sequence numbers are arranged in a manner of {2,1,3,4}, {2,1,4,3}, {1,2,4,3}, {3,4,1,2}, {4,3,2,1}, and {3,4,2,1} as equivalent orderings.

Sequentially scanning the set Q2, and if the transformation results of the elements in the set Q2 and the elements in the set Q1 in the seven sorting modes are the same, deleting the corresponding elements in the set Q2, and recording the positions of the corresponding elements in the set T1 into a relational mapping array C2; otherwise, the first element of set Q2 is added to set Q1, the element is deleted from set Q2, and the position of the element in set Q1 is recorded into relational mapping array C2.

The steps are repeatedly executed until the set Q2 becomes an empty set, and the set Q1 is set as the reduced quaternary number sequence group B1.

The molecular electron energy information calculation method provided by the embodiment of the present invention sequentially scans the elements in the set T2 by creating a set T1 and a set T2, if the set T1 is an empty set, then add the first element in the set T2 to the set T1 and delete the first element in the set T2, if the set T1 is not an empty set and a first preset condition is satisfied between the elements in the set T2 and the set T1, delete the corresponding element in the set T2 and record the position of the corresponding element in the set T1 into the relationship mapping array C1, if the set T1 is not an empty set and a first preset condition is not satisfied between the elements in the set T2 and the set T1, add the corresponding element in the set T2 to the set T1 while deleting the corresponding element from the set T2 and record the position of the corresponding element in the set T1 into the relationship mapping array C1, and repeat the above process, until the set T2 becomes an empty set, and the resulting set T1 is taken as the binary number order group a1, which makes the method more scientific.

Optionally, on the basis of the foregoing embodiment, the generating process of the three-element number sequence group D1 includes:

searching a second atom to which the electronic orbit corresponding to each element in the binary number sequence group A1 belongs;

searching a final selected atom set corresponding to each second atom, and taking an intersection from all the final selected atom sets;

and obtaining the ternary number sequence group D1 according to the binary number sequence group A1 and the intersection.

Specifically, the system may generate the ternary number order group D1 described in the above embodiments as follows.

The system may search the electronic track sequence number corresponding to each element in the binary number sequence group a1, find the atom to which the track belongs, may mark this atom as the second atom, then search the final selected atom set corresponding to each second atom, and take the intersection of all the final selected atom sets to obtain the ternary number sequence group D1.

The data structure of the ternary number order group D1 includes two parts: the first part is a sequence number set corresponding to a binary number sequence group, namely the original part of the number sequence group A1; the second part is the intersection of the final set of atoms corresponding to the binary number order group.

According to the molecular electron energy information calculation method provided by the embodiment of the invention, the second atom to which the electron orbit corresponding to each element in the binary number sequence group A1 belongs is searched, the final selected atom set corresponding to each second atom is searched, the intersection is taken for all the final selected atom sets, and the ternary number sequence group D1 is obtained according to the binary number sequence group A1 and the intersection. This makes the method more scientific.

Optionally, on the basis of the foregoing embodiment, the generating process of the quaternary numbering sequence group B2 includes:

searching for atom numbers corresponding to four groups of electronic track numbers corresponding to each row of the quaternary numbering sequence group B1, and recording all the searched atom numbers into an array AA 1;

searching for electronic track marks corresponding to four groups of electronic track numbers corresponding to each row of the quaternary serial number sequence group B1, and recording the searched electronic track marks into an array AA 2;

searching three-dimensional space coordinates of four atoms according to the atom sequence numbers in the array AA1 and the related corresponding atom coordinates, and recording the searched three-dimensional space coordinates into an array AA 3;

performing spatial translation operation on all atoms in the array AA3 to enable the first atom coordinate to be located at the origin of a coordinate system, and recording the three-dimensional space coordinates of all atoms obtained after translation into an array AA 4;

combining the array AA1, the array AA2 and the array AA4 corresponding to each row of the quaternary number sequence group B1 into an array AA 5;

sequentially calculating an array AA5 corresponding to each row of the quaternary number sequence group B1, and sequentially combining all arrays AA5 to generate an array AA 6;

and merging the array AA6 based on rows to generate the quaternary number sequence group B2, and recording the position index of each element in the quaternary number sequence group B2 in the quaternary number sequence group B1 into the mapping relation array C3.

Specifically, the system may generate the quaternary number order group B2 described in the above embodiments as follows.

The system can search the corresponding atom number according to the four groups of track numbers corresponding to each row of the quaternary number sequence group B1, and record the atom number as an array AA 1. For example, in the present embodiment, the array AA1 formed for the first row of the quaternary numbering sequence group B1 is [7, 7, 7, 7 ].

The system may then look up the track markers corresponding to the four sets of track numbers corresponding to each row of the quaternary number order group B1 and record them as array AA 2. For example, in the present embodiment, the array AA2 formed for the first row of the quaternary numbering sequence group B1 is [1, 1, 1, 1 ].

The system may then look up the three dimensional spatial coordinates of the four atoms based on the atom number data obtained in array AA1 and the atom coordinates involved and record the relevant coordinates in array AA 3. For example, in the present embodiment, the array AA3 formed for the first line of the quaternary numbering sequence set B1 is [ 0.309260.309260.309260.309260.309260.309260.309260.309260.309260.309260.309260.30926 ].

The system may then perform a spatial translation operation on all corresponding atoms in array AA3, resulting in the first atomic coordinate being located at the origin of the coordinate system and the remaining atomic coordinates being adjusted accordingly. The result of the operation is recorded in array AA 4. For example, in the present embodiment, the array AA4 formed for the first line of the quaternary number sequence group B1 is [ 000000000000 ].

The system may then merge the obtained arrays AA1, AA2, and AA4 into one array AA 5. For example, in the present embodiment, the array AA5 formed for the first row of the quaternary numbering sequence group B1 is [7, 7, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ].

Then, the system may sequentially calculate array AA5 corresponding to each row of quaternary number sequence group B1, and sequentially merge all arrays to generate array AA 6. For example, in the present embodiment, the size of the merge generation array AA6 is 666 × 20.

Since the result of the integral calculation corresponding to the quaternary number sequence group B1 is only related to the relative positions of the four atoms and the associated electron orbit types, the array AA6 generated by merging contains all the information of the relative positions of the four atoms and the associated electron orbit types. The system may merge the quaternary numbering order groups corresponding to all rows of merge array AA6 to obtain quaternary numbering order group B2, record the position index of each element in quaternary numbering order group B2 in quaternary numbering order group B1, and record it in relational mapping array C3.

After the system obtains the array AA6 according to the above method, the radial basis function interpolation calculation point set B22 described in the above embodiment can be calculated according to the following method.

Specifically, the system may group the same elements in the first 8 columns of the array AA6 into a group B22, and record the last 9 columns of the group of elements in turn, whose associated coordinates may be labeled X1, X2 … X9 in that order.

If the number of elements of B22 is less than a threshold m, then all the electron mutual exclusion integrals involved in B22 are calculated, otherwise, B22 is randomly split into 2 parts, B221 and B222. Wherein the number of elements of the B221 part is m. Assuming that the number of all elements of B22 is n, the number of elements of part B222 is n-m. Typically m is between 10000-.

The system may calculate the "generalized distance" of each element from the other elements in B221 according to the following equation:

wherein x is _i，k And x _j，k All belong to set B221.

Then, the system may calculate the electronic mutual exclusion integral corresponding to the element in B221, set the threshold YY, and modify the "generalized distance" between each element and other elements according to the following formula:

the system may calculate each element of the radial basis function interpolation matrix a based on the following formula:

A _i，j ＝Φ(r _i，j )

wherein the function phi (r) _i，j ) The expression of (c) may be one of the following three expressions:

wherein, C and k are undetermined parameters, the result of B221 is from the calculation process of the subsequent numerical integration, in the calculation process, the optimal parameter value can be calculated in advance, and simultaneously, all the electronic mutual exclusion integration vectors related to B221 obtained by calculation are assigned to the vector B.

The system can solve the equation by the following least square method, and calculate the undetermined coefficient vector a:

Aa＝B

the total mutually exclusive integral of electrons involved in B222 can be calculated according to the following formula:

wherein, a _j Being the result of the pending coefficient vector a, the system may merge the results of all the electronic mutual exclusion integrals involved in B221 and B222 and assign them to the set B22.

According to the molecular electronic energy information calculation method provided by the embodiment of the invention, the atomic numbers corresponding to four groups of electronic track numbers corresponding to each row of a quaternary numbering sequence group B1 are searched, all the searched atomic numbers are recorded into an array AA1, the electronic track marks corresponding to four groups of electronic track numbers corresponding to each row of a quaternary numbering sequence group B1 are searched, the searched electronic track marks are recorded into an array AA2, three-dimensional space coordinates of four atoms are searched according to the atomic numbers in the array AA1 and the related corresponding atomic coordinates, the searched three-dimensional space coordinates are recorded into an array AA3, all the atoms in the array AA3 are subjected to space translation operation, the first atomic coordinate is positioned at the origin of a coordinate system, the three-dimensional space coordinates of all the atoms obtained after translation are recorded into an array AA4, and the array AA1, the corresponding to each row of the quaternary numbering sequence group B1, are respectively recorded into an array AA1, The array AA2 and the array AA4 are combined into an array AA5, the array AA5 corresponding to each row of the quaternary-number sequence group B1 is sequentially calculated, all the arrays AA5 are sequentially combined to generate an array AA6, the array AA6 is subjected to union set based on the rows to generate a quaternary-number sequence group B2, the position label of each element in the quaternary-number sequence group B2 in the quaternary-number sequence group B1 is recorded in the mapping relation array C3, and therefore the method is more scientific.

Optionally, on the basis of the foregoing embodiment, before calculating the electron interaction integral, the electron kinetic energy integral, and the electron nuclear attraction integral of the molecular system, a process of dividing an integration region corresponding to four types of integrals is further included, and the process of dividing the integration region includes:

s61, acquiring an integral discrimination threshold corresponding to each type of integral;

s62, calculating integral discrimination function values corresponding to each integral in the existing integral regions;

s63, if the integral discrimination function value is larger than the corresponding integral discrimination threshold, dividing the tetrahedral area to which the existing integral domain belongs into 12 sub-integral areas;

and S64, repeating the steps S62-S63 until the discrimination function values are less than or equal to the corresponding discrimination threshold values in all the integration areas.

Specifically, before calculating the electron interaction integral, the electron kinetic energy integral and the electron nuclear attraction integral of the molecular system, the system further includes a process of dividing the integral regions corresponding to the four types of integrals, and the following method can be adopted in the integral region dividing process.

The integration interval generation process for the electron interaction integration and the nuclear attraction integration is as follows: firstly, calculating the midpoint TT of the space coordinates of the atomic nucleus where the two electrons are located, and recording the TT coordinates. If the atoms of the two electrons are the same, recording the point of the atomic nucleus as a point TT, and recording the position coordinate of the point TT. And expanding the space grid in three dimensions by taking TT as an origin and taking L as a unit step length until all atomic nuclei where electrons involved are located are calculated by grid coverage integration, and enabling the distance between grid boundary coordinates and the nearest atomic nucleus to be between 5A and 5A + L. Typically, L is not greater than 1A.

The integration interval generation process for the electron kinetic energy integration is as follows: firstly, calculating the midpoint TT of the space coordinates of the atomic nucleus where the two electrons are located, and recording the TT coordinates. If the atoms of the two electrons are the same, recording the point of the atomic nucleus as a point TT, and recording the position coordinate of the point TT. And expanding the space grid in three dimensions by taking TT as an origin and taking L as a unit step length until all atomic nuclei where electrons involved are located are calculated by grid coverage integration, and enabling the distance between grid boundary coordinates and the nearest atomic nucleus to be between 10A and 10A + L. Typically, L is not greater than 1A.

The generation process of the integral interval for the electronic mutual exclusion integral is as follows: firstly, calculating the gravity center TT of the space coordinates of the atomic nucleus where the four electrons are located, and recording the TT coordinates. If the atoms of the four electrons are the same, the point of the atomic nucleus is taken as a point TT, and the position coordinate of the point TT is recorded. And expanding the space grid in three dimensions by taking TT as an origin and taking L as a unit step length until all atomic nuclei where electrons involved are located are calculated by grid coverage integration, and enabling the distance between grid boundary coordinates and the nearest atomic nucleus to be between 5A and 5A + L. Typically, L is not greater than 1A.

The system can set a corresponding integral discrimination threshold value for each type of integral, wherein the discrimination threshold value is a real number between 0 and 1. The smaller the value thereof, the higher the accuracy of the subsequent numerical integration calculation thereof, but the longer the calculation time.

Then, the system can calculate the discrimination function values of the four types of integrals in the established initial integral domain according to the corresponding discrimination function formulas respectively.

The discriminant function of the electronic interaction integral in the initial domain is as follows:

the discriminant function of the electron kinetic energy integral in the initial domain is as follows:

the discriminant function of the electron kernel attraction integral in the initial domain is:

the discriminant function of the mutual exclusion integral of electrons in the initial domain is as follows:

in the embodiment of the present invention, a tetrahedral area may be used as a calculation domain for an integral discriminant function and subsequent integral calculation. The system can compare the discrimination function value of each integral with the discrimination threshold value, if the integral discrimination function value is less than or equal to the corresponding integral discrimination threshold value, the integral domain and the integral discrimination function value are reserved; otherwise, the existing integration domain is divided again, the tetrahedral area ABCD to which the original integration domain belongs is divided for the second time, the original integration domain is divided into 12 small tetrahedral sub-integration domains, which are AEHJ, BFGJ, CEFI, DHGI, OFGI, OFGJ, OEFI, OEFJ, OEHI, OEHJ, OHGI and OHGJ respectively, and the spatial coordinates of the gravity centers of the 12 sub-integration domains are calculated, and the integration area division process is shown in FIG. 4.

After each division of the integration region, the system may perform the above operations on each sub-integration region in sequence until the discrimination function value is less than or equal to the corresponding discrimination threshold in all the integration regions.

In each sub-integration region, the system can disperse the integration forms of various types of integration according to the following formula, and change the integration forms into the addition forms corresponding to the integration forms.

For electronic interaction integration, its discrete form is:

assuming that the discrete region is small, the approximation considers that the integrand value in the sub-integration region remains unchanged, and the region barycenter function value can be used to approximate and express the whole sub-integration region function value, the form of the above formula can be transformed to obtain the following formula:

wherein x is _mi ，y _mi ，z _mi Respectively representing the barycentric coordinates, omega, of each sub-integration zone _i Represents the ith region in the sub-integrated region,

then represents the volume of the ith sub-integration region.

Thus, the final discrete form of electronic interaction integration is:

based on the same method, the discrete expression of the electron kinetic energy integral is as follows:

the discrete expression of the electron core attraction integral is:

the discrete expression of the mutually exclusive electron integrals is:

according to the molecular electronic energy information calculation method provided by the embodiment of the invention, the integral discrimination function value corresponding to each integral type is calculated in the existing integral region, if the integral discrimination function value is larger than the corresponding integral discrimination threshold value, the tetrahedral region to which the existing integral region belongs is divided into 12 sub-integral regions, and the process is repeated for the divided sub-regions until the discrimination function values in all the integral regions are less than or equal to the corresponding discrimination threshold values. The method can carry out more dense multistage division on the area with larger absolute value of the electronic orbital wave function, namely higher electron density according to different set thresholds, and does not carry out further division or less division on the area with smaller absolute value of the electronic orbital wave function and lower electron density, thereby being flexibly applicable to different orbital bonding areas.

Fig. 2 is a schematic structural diagram of a molecular electron energy information calculation system according to an embodiment of the present invention. As shown in fig. 2, the system includes: a first calculation module 201, a first reduction module 202, a second reduction module 203, a first integration module 204, a second integration module 205, a first reduction module 206, a second reduction module 207, a third reduction module 208, a construction module 209, and a second calculation module 210, wherein:

the first calculation module 201 is configured to number all the electronic orbits related to a molecular system to be calculated, and calculate a binary number sequence group a and a quaternary number sequence group B of all the electronic orbits according to an atomic orbit truncation radius of the molecular system; the first reducing module 202 is configured to reduce the binary-numbered sequence group a and the quaternary-numbered sequence group B according to a preset algorithm, respectively, to obtain a reduced binary-numbered sequence group a1 and a reduced quaternary-numbered sequence group B1; the second reduction module 203 is configured to reduce the quaternary numbering sequence group B1 according to the spatial symmetry information of the molecular system to obtain a reduced quaternary numbering sequence group B2, and divide the quaternary numbering sequence group B2 into: a radial basis function interpolation base point set B21 and a radial basis function interpolation calculation point set B22; the first integration module 204 is configured to calculate an electron interaction integral, an electron kinetic energy integral and an electron nucleus attraction integral of the molecular system in parallel according to the binary number sequence group a1, the ternary number sequence group D1 and the radial basis function interpolation base point set B21, and use corresponding integral calculation values as partial matrix elements of an electron interaction integral matrix, an electron kinetic energy integral matrix and an electron nucleus attraction integral matrix, respectively; wherein the ternary number sequence group D1 is calculated according to the binary number sequence group A1; the second integration module 205 is configured to calculate, in parallel, the mutually exclusive integrals of the set B22 according to the interpolation base points corresponding to the set B21, and use the corresponding integral calculation values as partial matrix elements of the mutually exclusive integral matrix; the first restoring module 206 is configured to restore all matrix elements of the electronic interaction integral matrix and the electronic kinetic energy integral matrix according to an integral calculation value corresponding to the binary number sequence group a1 and a mapping relation array C1 between the binary number sequence group a and the binary number sequence group a1, and generate the electronic interaction integral matrix and the electronic kinetic energy integral matrix; the second restoring module 207 is configured to restore all matrix elements of the electron core attraction integral matrix according to the integral calculation value corresponding to the ternary number sequence group D1 and the corresponding mapping relation array, and generate the electron core attraction integral matrix; the third restoring module 208 is configured to restore all matrix elements of the electronic mutual exclusion integration matrix according to an integral calculation value corresponding to the quaternary numbering sequence group B2, the mapping relation array C2 between the quaternary numbering sequence group B and the quaternary numbering sequence group B1, and the mapping relation array C3 between the quaternary numbering sequence group B1 and the quaternary numbering sequence group B2, and generate an electronic mutual exclusion integration vector; the constructing module 209 is configured to construct a two-dimensional electron exclusion matrix according to the electron mutual exclusion integral vector, the quaternary serial number sequence group B, and a data structure BB corresponding to the quaternary serial number sequence group B; wherein the data structure BB comprises: a first column element and a second column element of the quaternary numbering sequence group B, and corresponding position numbers of the first column element and the second column element in the quaternary numbering sequence group B; the second calculating module 210 is configured to calculate a density matrix of the molecular system according to a preset initial density matrix, a Hamilton matrix, and a Fock matrix, and calculate electronic properties and other physical quantities of the molecular system according to the density matrix of the molecular system; the Hamilton matrix is obtained according to the electron kinetic energy integral matrix and the electron core attraction integral matrix, and the Fock matrix is obtained according to the Hamilton matrix and the two-dimensional electron repulsion matrix.

Specifically, the molecular electron energy information calculation system provided by the embodiment of the present invention may include: a first calculation module 201, a first reduction module 202, a second reduction module 203, a first integration module 204, a second integration module 205, a first reduction module 206, a second reduction module 207, a third reduction module 208, a construction module 209 and a second calculation module 210.

The first calculation module 201 may number all the electron orbits related to the whole calculated molecule, and calculate all the electron orbit binary number sequence groups a and the quaternary number sequence groups B related to the subsequent calculation according to the corresponding atomic orbit truncation radii. The atomic orbit truncation radius refers to an influence range which needs to be considered in an integration process in subsequent integration calculation, and is a real number larger than 0 or an infinite number, and a value of the atomic orbit truncation radius can be set according to experience or artificially specified according to calculation needs, and in this embodiment, the integral truncation radius involved in the subsequent calculation is specified to be 10 angstroms.

Since the number of the binary number sequence group a and the quaternary number sequence group B is very large, in order to reduce the calculation time, the first reduction module 202 may reduce the binary number sequence group a according to a preset algorithm, and store the original binary number sequence group a, the binary number sequence group a1 obtained after reduction, and the mapping relationship array C1 between the binary number sequence group a1 and the binary number sequence group a. After obtaining the binary number sequence group a1, the first reduction module 202 may further obtain a ternary number sequence group D1 according to the binary number sequence group a 1.

Similarly, the first reduction module 202 may also reduce the quaternary numbering sequence group B according to a preset algorithm, and store the original quaternary numbering sequence group B, the reduced quaternary numbering sequence group B1, and the mapping relationship array C2 between the quaternary numbering sequence group B1 and the quaternary numbering sequence group B.

In order to further reduce the computation time, the second reduction module 203 may reduce the quaternary number sequence group B1 according to the spatial symmetry information of the molecular system, and store the quaternary number sequence group B1, the quaternary number sequence group B2 obtained after reduction, and the mapping relationship array C3 between the quaternary number sequence group B1 and the quaternary number sequence group B2. After obtaining the quaternary numbered sequence group B2, the second reduction module 203 can classify the quaternary numbered sequence group B2 into two categories: one is a radial basis function interpolation base point set B21, and the other is a radial basis function interpolation calculation point set B22.

The first integration module 204 may calculate corresponding electron interaction integrals, electron kinetic energy integrals and electron nucleus attraction integrals based on the binary number sequence a1, the ternary number sequence D1 and the quaternary number sequence B2 according to a specific integration method, and use the calculation results as partial matrix elements of the electron interaction integral matrix, the electron kinetic energy integral matrix and the electron nucleus attraction integral matrix, respectively. The second integration module 205 may compute the mutually exclusive integrals of the set B22 in parallel according to the interpolation base points corresponding to the set B21, and use the corresponding integral computation values as the partial matrix elements of the mutually exclusive integral matrix.

The first restoring module 206 may restore all matrix elements of the electronic interaction integral matrix and the electronic kinetic energy integral matrix based on the integral calculation value corresponding to the binary number sequence group a1 and the mapping relation array C1, construct the electronic interaction integral matrix in a two-dimensional matrix form with all matrix elements of the electronic interaction integral matrix as elements, and construct the electronic kinetic energy integral matrix in a two-dimensional matrix form with all matrix elements of the electronic kinetic energy integral matrix as elements.

The second restoring module 207 may restore all matrix elements of the electron core attraction integration matrix based on the integral value corresponding to the ternary number sequence group D1 and the mapping relation array, and construct the electron core attraction integration matrix in a two-dimensional matrix form with all matrix elements of the electron core attraction integration matrix as elements.

The third restoring module 208 may restore all the elements of the electronic mutual exclusion integration matrix based on the integral calculation value corresponding to the quaternary number sequence group B2 and the mapping relation arrays C3 and C2, and construct a one-dimensional vector-type electronic mutual exclusion integration vector by using all the elements of the electronic mutual exclusion integration matrix as elements.

The constructing module 209 may divide the first column and the second column elements of the quaternary numbered ordered group B based on each row of the ordered group, thereby generating a data structure BB, which includes two parts: the first part is the first and second rows of elements of the quaternary numbering sequence group, and the second part is the position number of the corresponding quaternary numbering sequence group containing the first two rows of elements in the quaternary numbering sequence group B. The constructing module 209 may construct a two-dimensional electron exclusion matrix according to the electron exclusion integral vector, the quaternary numbering sequence group B, and the data structure BB corresponding to the quaternary numbering sequence group B. The construction module 209 can construct a two-dimensional Hamilton matrix involved in subsequent calculations based on the electron kinetic energy integral matrix and the electron nuclear attraction integral matrix obtained by the calculations.

The second computing module 210 can preset an initial density matrix, and construct a Fock matrix from the Hamilton matrix and the generated two-dimensional electron repulsion matrix. And transforming the generated Fock matrix and obtaining the characteristic value, recalculating the density matrix of the molecular system and replacing the initial density matrix, repeating the process until the difference value of the density matrices obtained by two adjacent iterative calculations is less than the specified value, and recording the corresponding density matrix at the moment. The second calculation module 210 can calculate the electronic properties of the molecular system based on the finally obtained density matrix.

The functions of the molecular electronic energy information calculation system provided by the embodiment of the present invention refer to the above method embodiments, and are not described herein again.

The molecular electronic energy information calculation system provided by the embodiment of the invention calculates the binary number sequence group A and the quaternary number sequence group B of all electronic tracks according to the atomic track truncation radius of a molecular system, respectively reduces the binary number sequence group A and the quaternary number sequence group B according to a preset algorithm to obtain a reduced binary number sequence group A1 and a reduced quaternary number sequence group B1, reduces the quaternary number sequence group B1 according to the spatial symmetry information of the molecular system to obtain a reduced quaternary number sequence group B2, and divides the quaternary number sequence group B2 into: the radial basis function interpolation base point set B21 and the radial basis function interpolation calculation point set B22 utilize a data structure BB corresponding to the quaternary serial number sequence group B when constructing the two-dimensional electron exclusion matrix, so that the system can greatly reduce the time overhead of the whole calculation process, and can complete the calculation and evaluation of the electron energy information of molecules with larger scale in the same calculation time.

Optionally, on the basis of the foregoing embodiment, the first calculating module is specifically configured to:

screening out primary atoms corresponding to each first atom from all atoms; the first atom is any atom in the molecular system, and in three distances between an X coordinate, a Y coordinate and a Z coordinate corresponding to each initially selected atom and the X coordinate, the Y coordinate and the Z coordinate of the first atom, each distance is smaller than the truncation radius of the atom orbit;

for each first atom, screening out a final atom from all the corresponding primary atoms; wherein the distance between each of the final selected atoms and the first atom is less than the atom orbit truncation radius;

Specifically, the first calculation module described in the above embodiment may generate the binary number order group a as follows. The first calculation module may sort all atoms in the molecular system according to the X coordinate, the Y coordinate, and the Z coordinate of the atomic nucleus, and record corresponding atomic number.

The first calculation module can record any atom in a molecular system as a first atom, calculate three distances between an X coordinate, a Y coordinate and a Z coordinate corresponding to all atoms and the X coordinate, the Y coordinate and the Z coordinate corresponding to the first atom, and screen the corresponding atom as a primary selected atom of the first atom if each distance in the three distances is less than the truncation radius of an atom track.

The first calculation module may calculate a distance between each first atom and each first-selected atom, and screen out the first-selected atoms whose distance is smaller than the truncation radius of the atom orbit as a final-selected atom.

For the first atom and all the corresponding final atoms, the electron orbitals contained in each atom can be counted in sequence and marked as the electron orbit characteristics of the atom and the orbit type. Wherein the 1S track is labeled 1, the 2S track is labeled 2, the Px track is labeled 3, the Py track is labeled 4, and the Pz track is labeled 5. And obtaining a binary number sequence group set corresponding to the first atom according to the electronic orbit characteristic of each atom.

The first calculation module may collect a union set of binary number sequence groups corresponding to each first atom in the molecular system, and combine the binary number sequence groups obtained after the collection set with the electronic track information included in each atom to obtain the binary number sequence group a of all the electronic tracks.

According to the molecular electron energy information calculation system provided by the embodiment of the invention, all atoms in a molecular system are sequenced according to the X coordinate, the Y coordinate and the Z coordinate of atomic nucleus, primary atoms corresponding to each first atom are screened from all atoms, final atoms are screened from all primary atoms corresponding to each first atom, a binary number sequence set corresponding to each first atom is obtained according to the electronic orbits contained in each first atom and the final atoms corresponding to each first atom, and a binary number sequence set A of all the electronic orbits is obtained by merging the binary number sequence sets corresponding to all the atoms, so that the system is more scientific.

Fig. 3 is a schematic structural diagram of an electronic device according to an embodiment of the present invention, and as shown in fig. 3, the electronic device includes: a processor (processor)31, a memory (memory)32, and a bus 33, wherein:

the processor 31 and the memory 32 are communicated with each other through the bus 33; the processor 31 is configured to call program instructions in the memory 32 to perform the methods provided by the above-mentioned method embodiments, for example, including: numbering all electronic tracks related to a molecular system to be calculated, and calculating a binary numbering sequence group A and a quaternary numbering sequence group B of all the electronic tracks according to the atomic track truncation radius of the molecular system; respectively reducing the binary number sequence group A and the quaternary number sequence group B according to a preset algorithm to obtain a reduced binary number sequence group A1 and a reduced quaternary number sequence group B1; according to the spatial symmetry information of the molecular system, the quaternary numbering sequence group B1 is reduced to obtain a reduced quaternary numbering sequence group B2, and the quaternary numbering sequence group B2 is divided into: a radial basis function interpolation base point set B21 and a radial basis function interpolation calculation point set B22; according to the binary number sequence group A1, the ternary number sequence group D1 and the radial basis function interpolation base point set B21, electronic interaction integral, electronic kinetic energy integral and electron nucleus attraction integral of the molecular system are calculated in parallel, and corresponding integral calculation values are respectively used as partial matrix elements of an electronic interaction integral matrix, an electronic kinetic energy integral matrix and an electron nucleus attraction integral matrix; wherein the ternary number sequence group D1 is calculated according to the binary number sequence group A1; according to the interpolation base points corresponding to the set B21, electronic mutual exclusion integrals of the set B22 are calculated in parallel, and corresponding integral calculation values are used as partial matrix elements of an electronic mutual exclusion integral matrix; restoring all matrix elements of the electronic interaction integral matrix and the electronic kinetic energy integral matrix according to an integral calculation value corresponding to the binary number sequence A1 and a mapping relation array C1 between the binary number sequence A and the binary number sequence A1, and generating the electronic interaction integral matrix and the electronic kinetic energy integral matrix; restoring all matrix elements of the electron core attraction integral matrix according to the integral calculation value corresponding to the ternary number sequence group D1 and the corresponding mapping relation array, and generating the electron core attraction integral matrix; restoring all matrix elements of the electronic mutual exclusion integral matrix according to the integral calculation value corresponding to the quaternary numbering sequence group B2, the mapping relation array C2 between the quaternary numbering sequence group B and the quaternary numbering sequence group B1 and the mapping relation array C3 between the quaternary numbering sequence group B1 and the quaternary numbering sequence group B2, and generating an electronic mutual exclusion integral vector; constructing a two-dimensional electron exclusion matrix according to the electron mutual exclusion integral vector, the quaternary serial number group B and a data structure BB corresponding to the quaternary serial number group B; wherein the data structure BB comprises: a first column element and a second column element of the quaternary numbering sequence group B, and corresponding position numbers of the first column element and the second column element in the quaternary numbering sequence group B; calculating a density matrix of the molecular system according to a preset initial density matrix, a Hamilton matrix and a Fock matrix, and calculating the electronic property and other physical quantities of the molecular system according to the density matrix of the molecular system; the Hamilton matrix is obtained according to the electron kinetic energy integral matrix and the electron core attraction integral matrix, and the Fock matrix is obtained according to the Hamilton matrix and the two-dimensional electron repulsion matrix.

An embodiment of the present invention discloses a computer program product, which includes a computer program stored on a non-transitory computer readable storage medium, the computer program including program instructions, when the program instructions are executed by a computer, the computer can execute the methods provided by the above method embodiments, for example, the method includes: numbering all electronic tracks related to a molecular system to be calculated, and calculating a binary numbering sequence group A and a quaternary numbering sequence group B of all the electronic tracks according to the atomic track truncation radius of the molecular system; respectively reducing the binary number sequence group A and the quaternary number sequence group B according to a preset algorithm to obtain a reduced binary number sequence group A1 and a reduced quaternary number sequence group B1; according to the spatial symmetry information of the molecular system, the quaternary numbering sequence group B1 is reduced to obtain a reduced quaternary numbering sequence group B2, and the quaternary numbering sequence group B2 is divided into: a radial basis function interpolation base point set B21 and a radial basis function interpolation calculation point set B22; according to the binary number sequence group A1, the ternary number sequence group D1 and the radial basis function interpolation base point set B21, electronic interaction integral, electronic kinetic energy integral and electron nucleus attraction integral of the molecular system are calculated in parallel, and corresponding integral calculation values are respectively used as partial matrix elements of an electronic interaction integral matrix, an electronic kinetic energy integral matrix and an electron nucleus attraction integral matrix; wherein the ternary number sequence group D1 is calculated according to the binary number sequence group A1; according to the interpolation base points corresponding to the set B21, electronic mutual exclusion integrals of the set B22 are calculated in parallel, and corresponding integral calculation values are used as partial matrix elements of an electronic mutual exclusion integral matrix; restoring all matrix elements of the electronic interaction integral matrix and the electronic kinetic energy integral matrix according to an integral calculation value corresponding to the binary number sequence A1 and a mapping relation array C1 between the binary number sequence A and the binary number sequence A1, and generating the electronic interaction integral matrix and the electronic kinetic energy integral matrix; restoring all matrix elements of the electron core attraction integral matrix according to the integral calculation value corresponding to the ternary number sequence group D1 and the corresponding mapping relation array, and generating the electron core attraction integral matrix; restoring all matrix elements of the electronic mutual exclusion integral matrix according to the integral calculation value corresponding to the quaternary numbering sequence group B2, the mapping relation array C2 between the quaternary numbering sequence group B and the quaternary numbering sequence group B1 and the mapping relation array C3 between the quaternary numbering sequence group B1 and the quaternary numbering sequence group B2, and generating an electronic mutual exclusion integral vector; constructing a two-dimensional electron exclusion matrix according to the electron mutual exclusion integral vector, the quaternary serial number group B and a data structure BB corresponding to the quaternary serial number group B; wherein the data structure BB comprises: a first column element and a second column element of the quaternary numbering sequence group B, and corresponding position numbers of the first column element and the second column element in the quaternary numbering sequence group B; calculating a density matrix of the molecular system according to a preset initial density matrix, a Hamilton matrix and a Fock matrix, and calculating the electronic property and other physical quantities of the molecular system according to the density matrix of the molecular system; the Hamilton matrix is obtained according to the electron kinetic energy integral matrix and the electron core attraction integral matrix, and the Fock matrix is obtained according to the Hamilton matrix and the two-dimensional electron repulsion matrix.

Embodiments of the present invention provide a non-transitory computer-readable storage medium, which stores computer instructions, where the computer instructions cause the computer to perform the methods provided by the above method embodiments, for example, the methods include: numbering all electronic tracks related to a molecular system to be calculated, and calculating a binary numbering sequence group A and a quaternary numbering sequence group B of all the electronic tracks according to the atomic track truncation radius of the molecular system; respectively reducing the binary number sequence group A and the quaternary number sequence group B according to a preset algorithm to obtain a reduced binary number sequence group A1 and a reduced quaternary number sequence group B1; according to the spatial symmetry information of the molecular system, the quaternary numbering sequence group B1 is reduced to obtain a reduced quaternary numbering sequence group B2, and the quaternary numbering sequence group B2 is divided into: a radial basis function interpolation base point set B21 and a radial basis function interpolation calculation point set B22; according to the binary number sequence group A1, the ternary number sequence group D1 and the radial basis function interpolation base point set B21, electronic interaction integral, electronic kinetic energy integral and electron nucleus attraction integral of the molecular system are calculated in parallel, and corresponding integral calculation values are respectively used as partial matrix elements of an electronic interaction integral matrix, an electronic kinetic energy integral matrix and an electron nucleus attraction integral matrix; wherein the ternary number sequence group D1 is calculated according to the binary number sequence group A1; according to the interpolation base point corresponding to the set B21, the electronic mutual exclusion integrals of the set B22 are calculated in parallel, and the corresponding integral calculation values are used as partial matrix elements of the electronic mutual exclusion integral matrix; restoring all matrix elements of the electronic interaction integral matrix and the electronic kinetic energy integral matrix according to an integral calculation value corresponding to the binary number sequence A1 and a mapping relation array C1 between the binary number sequence A and the binary number sequence A1, and generating the electronic interaction integral matrix and the electronic kinetic energy integral matrix; restoring all matrix elements of the electron core attraction integral matrix according to the integral calculation value corresponding to the ternary number sequence group D1 and the corresponding mapping relation array, and generating the electron core attraction integral matrix; restoring all matrix elements of the electronic mutual exclusion integral matrix according to an integral calculation value corresponding to the quaternary serial number sequence group B2, a mapping relation array C2 between the quaternary serial number sequence group B and the quaternary serial number sequence group B1 and a mapping relation array C3 between the quaternary serial number sequence group B1 and the quaternary serial number sequence group B2, and generating an electronic mutual exclusion integral vector; constructing a two-dimensional electron exclusion matrix according to the electron mutual exclusion integral vector, the quaternary serial number group B and a data structure BB corresponding to the quaternary serial number group B; wherein the data structure BB comprises: a first column element and a second column element of the quaternary numbering sequence group B, and corresponding position numbers of the first column element and the second column element in the quaternary numbering sequence group B; calculating a density matrix of the molecular system according to a preset initial density matrix, a Hamilton matrix and a Fock matrix, and calculating the electronic property and other physical quantities of the molecular system according to the density matrix of the molecular system; the Hamilton matrix is obtained according to the electron kinetic energy integral matrix and the electron core attraction integral matrix, and the Fock matrix is obtained according to the Hamilton matrix and the two-dimensional electron repulsion matrix.

The above-described embodiments of the electronic device and the like are merely illustrative, where the units described as separate parts may or may not be physically separate, and the parts displayed as units may or may not be physical units, may be located in one place, or may also be distributed on multiple network units. Some or all of the modules may be selected according to actual needs to achieve the purpose of the solution of the present embodiment. One of ordinary skill in the art can understand and implement it without inventive effort.

Through the above description of the embodiments, those skilled in the art will clearly understand that each embodiment can be implemented by software plus a necessary general hardware platform, and certainly can also be implemented by hardware. Based on the understanding, the above technical solutions substantially or otherwise contributing to the prior art may be embodied in the form of a software product, which may be stored in a computer-readable storage medium, such as ROM/RAM, magnetic disk, optical disk, etc., and includes several instructions for causing a computer device (which may be a personal computer, a server, or a network device, etc.) to execute the method according to the various embodiments or some parts of the embodiments.

The above examples are only for illustrating the technical solutions of the present invention, and not for limiting the same; although the present invention has been described in detail with reference to the foregoing embodiments, it will be understood by those of ordinary skill in the art that: the technical solutions described in the foregoing embodiments may still be modified, or some technical features may be equivalently replaced; and such modifications or substitutions do not depart from the spirit and scope of the corresponding technical solutions of the embodiments of the present invention.

Claims

1. A molecular electron energy information calculation method is characterized by comprising the following steps:

respectively reducing the binary number sequence group A and the quaternary number sequence group B according to a preset algorithm to obtain a reduced binary number sequence group A1 and a reduced quaternary number sequence group B1;

calculating a density matrix of the molecular system according to a preset initial density matrix, a Hamilton matrix and a Fock matrix, and calculating the electronic property and other physical quantities of the molecular system according to the density matrix of the molecular system; the Hamilton matrix is obtained according to the electron kinetic energy integral matrix and the electron nuclear attraction integral matrix, and the Fock matrix is obtained according to the Hamilton matrix and the two-dimensional electron repulsion matrix;

the generation process of the binary number sequence group A1 comprises the following steps:

s32, scanning the elements in the set T2 in sequence, if the set T1 is an empty set, adding a first element in the set T2 into the set T1, and deleting the first element in the set T2; if the set T1 is not an empty set and a first preset condition is satisfied between the elements in the sets T2 and T1, deleting the corresponding elements in the set T2 and recording the position of each element in the set T1 in the set T1 into the relational mapping array C1; wherein the first preset condition comprises: the numerical values are the same and the sequence is opposite; if the set T1 is not an empty set and the first preset condition is not satisfied between the elements in the sets T2 and T1, adding the corresponding elements of the set T2 to the set T1, simultaneously deleting the corresponding elements from the set T2, and recording the positions of the corresponding elements in the set T1 into the relational mapping array C1;

2. The method according to claim 1, wherein the generation process of the binary number order group a comprises:

and acquiring a binary number sequence group set corresponding to the first atom according to the electron orbitals contained in each first atom and the final selected atom corresponding to the first atom, and taking a union set of the binary number sequence group sets corresponding to all atoms to acquire a binary number sequence group A of all the electron orbitals.

3. The method of claim 1, wherein the generating of the ternary number order group D1 comprises:

searching a second atom to which the electronic track corresponding to each element in the binary number sequence group A1 belongs;

4. The method according to claim 1, wherein the generation of the quaternary number sequence group B2 comprises:

searching electronic track marks corresponding to four groups of electronic track numbers corresponding to each row of the quaternary numbering sequence group B1, and recording the searched electronic track marks into an array AA 2;

5. The method of claim 1, further comprising a process of dividing integration regions corresponding to four types of integration before calculating electron interaction integration, electron kinetic energy integration and electron nuclear attraction integration of the molecular system, wherein the process of dividing the integration regions comprises:

s62, calculating integral discrimination function values corresponding to each type of integral in the existing integral area;

and S64, repeating the steps S62-S63 until the discrimination function values are less than or equal to the corresponding discrimination thresholds in all the integration areas.

6. A molecular electron energy information calculation system, comprising:

the first integration module is used for calculating the electron interaction integration, the electron kinetic energy integration and the electron nucleus attraction integration of the molecular system in parallel according to the binary number sequence group A1, the ternary number sequence group D1 and the radial basis function interpolation base point set B21, and respectively using corresponding integration calculation values as partial matrix elements of an electron interaction integration matrix, an electron kinetic energy integration matrix and an electron nucleus attraction integration matrix; wherein the ternary number sequence group D1 is calculated according to the binary number sequence group A1;

the first restoring module is configured to restore all matrix elements of the electronic interaction integral matrix and the electronic kinetic energy integral matrix according to an integral calculation value corresponding to the binary number sequence group a1 and a mapping relation array C1 between the binary number sequence group a and the binary number sequence group a1, and generate the electronic interaction integral matrix and the electronic kinetic energy integral matrix;

the second reduction module is used for reducing all matrix elements of the electron core attraction integral matrix according to the integral calculation value corresponding to the ternary number sequence group D1 and the corresponding mapping relation array, and generating the electron core attraction integral matrix;

a third restoring module, configured to restore all matrix elements of the electronic mutual exclusion integration matrix according to an integral calculation value corresponding to the quaternary serial number sequence group B2, a mapping relation array C2 between the quaternary serial number sequence group B and the quaternary serial number sequence group B1, and a mapping relation array C3 between the quaternary serial number sequence group B1 and the quaternary serial number sequence group B2, and generate an electronic mutual exclusion integration vector;

the second calculation module is used for calculating the density matrix of the molecular system according to a preset initial density matrix, a Hamilton matrix and a Fock matrix, and calculating the electronic property and other physical quantities of the molecular system according to the density matrix of the molecular system; the Hamilton matrix is obtained according to the electron kinetic energy integral matrix and the electron nuclear attraction integral matrix, and the Fock matrix is obtained according to the Hamilton matrix and the two-dimensional electron repulsion matrix;

the first reduction module is specifically configured to, in the generation process of the binary number sequence group a 1:

s33, repeatedly executing the step S32 until the set T2 becomes an empty set, and taking the finally obtained set T1 as the binary number sequence group A1.

7. The system of claim 6, wherein the first computing module is specifically configured to:

8. An electronic device, comprising a memory and a processor, wherein the processor and the memory communicate with each other through a bus; the memory stores program instructions executable by the processor, the processor invoking the program instructions to perform the method of any of claims 1 to 5.

9. A computer-readable storage medium, on which a computer program is stored which, when being executed by a processor, carries out the method according to any one of claims 1 to 5.