CN114781118B - Nonlinear optical material virtual screening system based on first sexual principle - Google Patents
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Abstract
The invention relates to a novel nonlinear optical material virtual screening system based on a first sex principle, which comprises an acquisition module, a first optical material virtual screening module and a second optical material virtual screening module, wherein the acquisition module is used for acquiring nonlinear optical material crystal structure and optical performance data; a storage module for storing nonlinear optical material data, which comprises a plurality of nonlinear optical material databases, each nonlinear optical material database comprising a crystal structure data storage unit for storing each crystal structure data of each nonlinear optical material and an optical performance data storage unit for storing each optical performance of each nonlinear optical material; the model building module is used for building a structure calibration model according to the crystal structure data of each nonlinear optical material and the optical performance data, and the model building module judges to adjust the structure calibration model according to the obtained current degree of change of the crystal structure of the nonlinear optical material; and the material screening module is used for acquiring the crystal structure of the target nonlinear optical material through the structure calibration model according to the target optical performance.
Description
Technical Field
The invention relates to the field of optical material screening, in particular to a nonlinear optical material virtual screening system based on a first sex principle.
Background
The nonlinear optical material can convert laser of common wave band into new wave band by utilizing laser frequency conversion technology, and realize output of laser of ultraviolet, middle and far infrared or even terahertz wave band. The nonlinear optical material has the outstanding advantages of high conversion efficiency, good beam quality, tunability, miniaturization, easy control and the like, is widely applied to all-solid-state lasers, and has important and wide application in the fields of science and technology such as spectroscopy, communication, optical calculation, biological imaging, precise manufacturing and the like and industrial fronts. However, the method of exploring the nonlinear optical performance of the nonlinear optical material through a large number of experiments to obtain the nonlinear optical material with corresponding functions is inefficient and inaccurate, and the first principle is usually associated with calculation, which means that there are no other experimental, empirical or semi-empirical parameters except for informing the atoms and positions used in the procedure when the calculation is performed, and the method has good portability. As a basis for evaluating things, the first principle is that some hard rules or deductions draw conclusions. Therefore, the first principle is combined with the nonlinear optical material, and the screening of the crystal structure of the target optical performance becomes one direction selected by the nonlinear optical material.
Chinese patent CN201910120527.0 discloses a nonlinear optical material virtual screening system based on the first principle, but it does not solve the model constructed by the correlation degree adjustment of crystal structure and optical performance, so as to make the model more accurate to serve for screening optical materials.
Disclosure of Invention
Therefore, the invention provides a nonlinear optical material virtual screening system based on a first sex principle, which can solve the technical problem that a target optical property crystal structure cannot be screened according to the corresponding relation between the nonlinear optical material crystal structure and the optical property.
To achieve the above object, the present invention provides a nonlinear optical material virtual screening system based on a first principle of naturalness, comprising:
the acquisition module is used for acquiring the crystal structure and optical performance data of the nonlinear optical material;
a storage module for storing nonlinear optical material data, comprising a plurality of nonlinear optical material databases, each nonlinear optical material database comprising a crystal structure data storage unit for storing each crystal structure data of each nonlinear optical material and an optical performance data storage unit for storing each optical performance of each nonlinear optical material;
the model construction module is used for constructing a structure calibration model according to the crystal structure data of each nonlinear optical material and the optical performance data, acquiring the crystal structure change degree of the current nonlinear optical material according to the crystal structure data of the current nonlinear optical material acquired by the acquisition module and the crystal structure data of the current nonlinear optical material stored by the storage module, judging that the structure calibration model is not regulated if the crystal structure change degree of the current nonlinear optical material is smaller than a preset change degree standard value, and judging that the structure calibration model is regulated if the crystal structure change degree of the current nonlinear optical material is larger than the preset change degree standard value;
and the material screening module is used for acquiring the crystal structure of the target nonlinear optical material through the structure calibration model according to the target optical performance.
Further, the nonlinear optical material database includes a first nonlinear optical material database, a second nonlinear optical material database, an nth nonlinear optical material database includes a crystal structure data storage unit for storing crystal structure data of the ith nonlinear optical material, and an optical performance data storage unit for storing optical performance of the ith nonlinear optical material, wherein the crystal structure data storage unit of the ith nonlinear optical material database stores first crystal structure data ai1, second crystal structure data ai2, the mth crystal structure data aim, m is a crystal structure type amount, the optical performance data storage unit of the ith nonlinear optical material database stores first optical performance data bi1, the second optical performance data bi2, the w optical performance data biw, and the model building module acquires current crystal structure data aip' of the ith nonlinear optical material through the acquisition module, acquires current crystal structure data prj from the ith nonlinear optical material stored by the storage module, and the optical performance data storage module acquires current crystal structure data prj (35 a) according to a current crystal structure setting order of the ith nonlinear optical material prj, wherein the optical performance data prj is a (prj 35 d, prj is a current crystal structure setting).
Further, the model construction module presets a variation standard value D0, and the model construction module judges whether the current structure calibration model accords with the standard according to the obtained current crystal structure variation of the ith nonlinear optical material and the preset variation standard value, wherein,
when D is less than or equal to D0, the model building module judges that the current construction and calibration model meets the standard, and stores the optical performance of the ith nonlinear optical material in an optical performance data storage unit of the ith nonlinear optical material;
when D is more than D0, the model building module judges that the current structure-calibration model does not accord with the standard, and the model building module judges that the structure-calibration model is regulated.
Further, the model construction module presets the variation D, the model construction module compares the obtained variation of the current crystal structure of the ith nonlinear optical material with the preset variation, and selects the data volume stored by the ith nonlinear optical material to obtain the correlation of the optical properties of the current crystal structure domain, wherein,
when D is less than or equal to D1, the model construction module selects a first preset number N1 for obtaining the correlation degree between the current crystal structure and each optical property;
when D1 is more than D and less than D2, the model building module selects a second preset number N2 for obtaining the correlation degree between the current crystal structure and each optical property;
when D is more than or equal to D2, the model building module selects a third preset number N3 for obtaining the correlation degree between the current crystal structure and each optical property;
the model construction module presets the change degree D, sets a first preset change degree D1 and a second preset change degree D2, presets the number N of the model construction modules, and sets a first preset number N1, a second preset number N2 and a third preset number N3.
Further, the model building module retrieves a number Nt of i-th nonlinear material current crystal structure data and i-th nonlinear material respective optical property data from a current nonlinear material database, wherein the i-th nonlinear material current crystal structure data is aip1, aip 2..aipnt, the i-th nonlinear material e-th optical property data bie1, bie 2..bient, the model building module obtains the correlation degree vpe between the current crystal structure of the i nonlinear material and the e optical performance, and sets v= (| aip ' -aip1|/aip 1)/(| bie ' -bie1|/bie 1) +(| aip ' -aip2|/aip 2)/(| bie ' -bie2|/bie 2) +.+ (| aip ' -aipnt|/aipNt)/(| bie ' -bient|/bieNt), wherein bie ' is the current optical performance real-time data of the i nonlinear material.
Further, the model construction module presets a correlation V, and the model construction module compares the obtained correlation vpe between the current crystal structure of the ith nonlinear material and the e optical performance with the preset correlation to adjust a structure calibration model, wherein,
when vpe is less than or equal to V1, the model building module reduces the association degree type between the p-th crystal structure and the e-th optical property of the i-th nonlinear material to be pe1;
when V1 is smaller than vpe and smaller than V2, the model building module increases the association degree type between the p-th crystal structure and the e-th optical property of the i-th nonlinear material to be pe2;
when V2 is less than or equal to vpe < V3, the number of correlations between the current crystal structure and each optical property selected by the model building module is increased to Nt1, and nt1=nt× (1+ (V3-vpe) × (vpe-V2)/(V2×v3));
when vpe is more than or equal to V3, the model building module reduces the association degree type between the p-th crystal structure and the e-th optical property of the i-th nonlinear material to be pe3;
the model construction module presets the correlation V, and sets a first preset correlation V1, a second preset correlation V2 and a third preset correlation V3.
Further, the model construction module draws a first graph according to the current crystal structure data stored in the crystal structure data storage unit of the ith nonlinear optical material, the model construction module draws a second graph according to the current optical performance data stored in the optical performance data storage unit of the ith nonlinear optical material, and the model construction module sets the correlation y between the current crystal structure and the current optical performance as y= ((k 11/k21-k 0) according to the variance of the ratio of the crystal structure slope k1h of each adjacent point of the first graph to the optical performance slope k2h of each adjacent point of the second graph 2 +(k12/k22-k0) 2 +...+(k1R/k2R-k0) 2 ) and/R, k0= (k11/k21+k12/k22+.+ k1r/k2r)/R, h=1, 2..r, R is the number of current crystal structure data stored in the crystal structure data storage unit of the i-th nonlinear optical material, which is the same as the number of current optical performance data stored in the current optical performance data storage unit of the i-th nonlinear optical material.
Further, the model building module obtains that the correlation degree vpe between the current crystal structure of the ith nonlinear material and the ith optical property is smaller than or equal to a first preset correlation degree, and reduces the correlation degree ype between the p-th crystal structure of the ith nonlinear material and the ith optical property to be ype1, and the model building module sets ype1=y× (1-0.5× (V1-vpe)/V1).
Further, the model building module obtains that the correlation degree vpe between the current crystal structure and the e optical performance of the ith nonlinear material is between a first preset correlation degree and a second preset correlation degree, and the model building module improves the correlation degree ype between the p crystal structure and the e optical performance of the ith nonlinear material to be ype2, and sets ype2=y× (1+ (vpe-V2)/V2).
Further, the model building module obtains a third preset correlation degree or more between the current crystal structure of the i-th nonlinear material and the e-th optical property, and reduces the correlation degree type between the p-th crystal structure of the i-th nonlinear material and the e-th optical property to be ype3, and sets ype3=ype× (1-2× (vpe-V3)/V3).
Compared with the prior art, the invention has the beneficial effects that a large amount of nonlinear optical material crystal structure and optical performance data are collected through the collection module and stored in the storage module, the model construction module establishes a structure calibration model according to the crystal structure data and the optical performance data so as to clear the relation between the crystal structure and the optical performance, and thus the screening of the target crystal structure according to the target optical performance is realized, wherein the model construction module obtains sample crystal structure data to obtain the crystal structure change degree of the current nonlinear optical material, if the crystal structure change degree of the current nonlinear optical material is smaller than a preset change degree standard value, the model construction module judges that the structure calibration model is not regulated, and if the crystal structure change degree of the current nonlinear optical material is larger than the preset change degree standard value, the model construction module judges that the structure calibration model is regulated so as to obtain the most accurate structure calibration model; the model construction module is used for constructing a calibration model according to the crystal structure data of each nonlinear optical material and the optical performance data, the model construction module is used for acquiring the crystal structure change degree of the current nonlinear optical material according to the crystal structure data of the current nonlinear optical material acquired by the acquisition module and the crystal structure data of the current nonlinear optical material stored by the storage module, if the crystal structure change degree of the current nonlinear optical material is smaller than a preset change degree standard value, the model construction module is used for judging that the calibration model is not regulated, and if the crystal structure change degree of the current nonlinear optical material is larger than the preset change degree standard value, the model construction module is used for judging that the calibration model is regulated.
In particular, the storage module is provided with nonlinear material databases, and each nonlinear material database is internally provided with a plurality of crystal structure data storage units for storing a plurality of crystal structure data of the nonlinear material and a plurality of optical performance data storage units for storing a plurality of optical performance data of the nonlinear material. The model component module acquires the current crystal structure change degree according to the real-time data acquired by the current crystal structure and the last crystal structure data stored by the crystal structure data storage unit, and is used for evaluating the change condition of the current sample crystal structure, meanwhile, the model construction module presets a change degree standard value, the model construction module evaluates the accuracy of the current structure calibration model by comparing the acquired current crystal structure change degree with the preset change degree standard value, wherein if the current crystal structure change degree is smaller than or equal to the change degree standard value, the current crystal structure real-time data of the current nonlinear optical material is in an error range, the model construction module is used for establishing the structure calibration model to conform to the standard, the model construction module is used for storing the optical performance data of the sample material into the optical energy data storage unit of the linear optical material for subsequent calculation, if the model construction module acquires the current crystal structure is larger than the preset change degree standard value, the model construction module is used for establishing the structure calibration model to not conform to the standard, and the model construction module is used for adjusting the established structure calibration model to adapt to the crystal structure of the nonlinear optical material.
In particular, when the model construction module judges that the constructed calibration model is regulated, the model construction module selects the optimal parameter quantity to acquire the correlation degree of the current crystal structure and each optical property according to the comparison of the current crystal structure variation degree and the preset variation degree, wherein if the model construction module acquires the correlation degree of the current crystal structure variation degree which is smaller than or equal to the first preset variation degree, which indicates that the variation value of the current crystal structure is not high, the model construction module selects the smaller parameter quantity to acquire the correlation degree of the current crystal structure and each optical property, so that the regulation of the calibration model is realized quickly, the processing capacity is reduced, and if the model construction module acquires the correlation degree of the current crystal structure and each optical property which is between the first preset variation degree and the second preset variation degree, the model construction module selects the parameter quantity of the intermediate value to acquire the correlation degree of the current crystal structure and each optical property to determine the optimal calibration model, and if the model construction module acquires the current crystal structure which is larger than or equal to the second preset variation degree, which indicates that the larger parameter quantity is selected by the model construction module has the correlation degree to accurately acquire the current crystal structure and each optical property, and the accuracy of the calibration model is established by increasing the parameter quantity.
In particular, the model construction module selects the optimal parameter quantity to obtain the correlation degree between the current crystal structure and each optical property, wherein the model construction module obtains the data to be calculated, and evaluates the correlation between the crystal structure and the optical property according to the sum of the ratio of the real-time data of the current crystal structure to the change rate of the acquired crystal structure to the real-time data of the current optical property, namely, if the change rate of the current crystal structure is in pace with the change rate of the current optical property, the correlation between the current crystal structure and the optical property is larger, otherwise, if the change rate of the current crystal structure is not in pace with the change rate of the current optical property, the correlation between the current crystal structure and the optical property is smaller.
In particular, the invention is used for adjusting the correlation degree set in the structure calibration model by comparing the acquired correlation degree of the current crystal structure and each optical performance with the preset correlation degree, wherein if the correlation degree of the current crystal structure and the optical performance acquired by the model construction module is smaller than or equal to the first preset correlation degree, the correlation degree of the current crystal structure and the optical performance is smaller, that is, the correlation degree of the current crystal structure and the optical performance is not larger, namely, the change of the current crystal structure does not cause the change of the optical performance, the correlation degree of the current crystal structure and the optical performance is reduced by the model construction module, if the correlation degree of the current crystal structure acquired by the model construction module is between the first preset correlation degree and the second preset correlation degree, which indicates the correlation degree of the current crystal structure and the optical performance is related to the optical performance, the correlation degree of the current crystal structure and the optical performance is improved by the model construction module, and the correlation degree of the current crystal structure and the optical performance is used for acquiring the accurate correlation degree of the crystal structure and the optical performance is smaller, if the correlation degree of the current crystal structure and the optical performance is not larger than the second preset correlation degree, that the correlation degree of the current crystal structure and the optical performance is larger, that the correlation degree of the current crystal structure and the optical performance is not larger, that the correlation degree of the current crystal structure and the optical performance is larger than the correlation degree of the current crystal structure is not larger, that the correlation degree of the current crystal structure and the optical performance is not larger than the correlation degree of the optical performance is acquired by the model is analyzed by the model structure is acquired by the model module is compared with the correlation degree of the current structure is larger, the model building module reduces the correlation degree of the current crystal structure and the optical performance so as to obtain an accurate structure correction model.
In particular, the invention sets up to draw a first chart of all data of the current crystal structure stored in the crystal structure data storage unit of the current nonlinear material database, the model construction module is used for judging the change condition of the current crystal structure according to the slope between each point on the chart, draws a second chart of all data of the current optical performance stored in the optical performance data storage unit of the current nonlinear material database, the model construction module is used for judging the change condition of the current optical performance according to the slope between each point on the chart, and meanwhile, the model construction module is used for evaluating the association degree of the current crystal and the optical performance according to the change condition of the current crystal structure and the optical performance, namely, the corresponding relation between the crystal structure and the optical performance.
Drawings
Fig. 1 is a schematic structural diagram of a nonlinear optical material virtual screening system based on a first principle according to an embodiment of the invention.
Detailed Description
In order that the objects and advantages of the invention will become more apparent, the invention will be further described with reference to the following examples; it should be understood that the specific embodiments described herein are for purposes of illustration only and are not intended to limit the scope of the invention.
Preferred embodiments of the present invention are described below with reference to the accompanying drawings. It should be understood by those skilled in the art that these embodiments are merely for explaining the technical principles of the present invention, and are not intended to limit the scope of the present invention.
It should be noted that, in the description of the present invention, terms such as "upper," "lower," "left," "right," "inner," "outer," and the like indicate directions or positional relationships based on the directions or positional relationships shown in the drawings, which are merely for convenience of description, and do not indicate or imply that the apparatus or elements must have a specific orientation, be constructed and operated in a specific orientation, and thus should not be construed as limiting the present invention.
Furthermore, it should be noted that, in the description of the present invention, unless explicitly specified and limited otherwise, the terms "mounted," "connected," and "connected" are to be construed broadly, and may be either fixedly connected, detachably connected, or integrally connected, for example; can be mechanically or electrically connected; can be directly connected or indirectly connected through an intermediate medium, and can be communication between two elements. The specific meaning of the above terms in the present invention can be understood by those skilled in the art according to the specific circumstances.
Referring to fig. 1, a schematic structure diagram of a nonlinear optical material virtual structure calibration system based on a first principle according to an embodiment of the invention includes,
the acquisition module is used for acquiring the crystal structure and optical performance data of the nonlinear optical material;
a storage module for storing nonlinear optical material data, comprising a plurality of nonlinear optical material databases, each nonlinear optical material database comprising a crystal structure data storage unit for storing each crystal structure data of each nonlinear optical material and an optical performance data storage unit for storing each optical performance of each nonlinear optical material;
the model construction module is used for constructing a structure calibration model according to the crystal structure data of each nonlinear optical material and the optical performance data, acquiring the crystal structure change degree of the current nonlinear optical material according to the crystal structure data of the current nonlinear optical material acquired by the acquisition module and the crystal structure data of the current nonlinear optical material stored by the storage module, judging that the structure calibration model is not regulated if the crystal structure change degree of the current nonlinear optical material is smaller than a preset change degree standard value, and judging that the structure calibration model is regulated if the crystal structure change degree of the current nonlinear optical material is larger than the preset change degree standard value;
and the material screening module is used for acquiring the crystal structure of the target nonlinear optical material through the structure calibration model according to the target optical performance.
Specifically, the embodiment of the invention does not limit the types of nonlinear materials, wherein the nonlinear materials can include KDP type crystals, KTP type crystals, borate crystals, semiconductor materials and the like, the crystal structure of each nonlinear material is not limited, and the types of optical properties generated by the nonlinear materials are not limited, and the embodiment of the invention uses KH in the KDP type crystals 2 PO 4 The crystal is taken as an example to describe the technical scheme of the invention, in particular to an acquisition module which acquires KH 2 PO 4 Crystal structure and optical property data, wherein KH 2 PO 4 The crystal structure data comprises data information such as crystal size, point group, unit cell parameter, shape, transparent aperture, and the like, KH 2 PO 4 The crystal optical performance data comprise light transmission range, optical coefficient, damage threshold, light transmittance, double refractive index and the like; memory module comprising KH 2 PO 4 Crystal structure data storage unit and KH 2 PO 4 Crystalline optical performance memory cell, wherein KH 2 PO 4 The crystal structure data storage unit stores a plurality of KHs 2 PO 4 Data information such as crystal size, dot group, unit cell parameter, shape, transparent aperture, etc., KH of the crystal 2 PO 4 The crystalline optical performance memory cell stores a plurality of KHs 2 PO 4 Data information such as light transmission range, optical coefficient, damage threshold, light transmittance, birefringence and the like of the crystal; model building block according to KH 2 PO 4 The relationship between the crystal structure and the optical properties of the crystal is modeled, i.e. when the crystal structure is the crystal size, the value is 20X 10mm 3 The optical performance is the transmission of the wavelength 1051λ/nmThe light transmittance is 85%, and when the crystal structure is the crystal size, the value is 10 multiplied by 10mm 3 The optical performance is that the light transmittance is 65% at the wavelength of 1051λ/nm, and the value is 20×20×10mm when the crystal structure is the crystal size 3 The optical property is that the light transmittance is 90% at the wavelength 353 lambda/nm, and the value is 10 x 10mm when the crystal structure is the crystal size 3 The optical performance is that the light transmittance of the wavelength 353 lambda/nm is 82 percent; a material screening module for obtaining the crystal structure of the target nonlinear optical material by the established structure calibration model according to the target optical performance, i.e. when the target optical performance is 353 lambda/nm light transmittance 90%, the material screening module selects the crystal structure to be 20×20×10mm 3 Crystals of a crystal size.
Particularly, a large amount of nonlinear optical material crystal structure and optical performance data are collected through the collection module and stored in the storage module, the model construction module establishes a structure calibration model according to the crystal structure data and the optical performance data so as to clear the relation between the crystal structure and the optical performance, and therefore screening of the target crystal structure according to the target optical performance is achieved, the model construction module obtains sample crystal structure data to obtain the crystal structure change degree of the current nonlinear optical material, the model construction module judges that the structure calibration model is not adjusted if the crystal structure change degree of the current nonlinear optical material is smaller than a preset change degree standard value, and judges that the structure calibration model is adjusted if the crystal structure change degree of the current nonlinear optical material is larger than the preset change degree standard value, and the most accurate structure calibration model is obtained.
The nonlinear optical material database includes a first nonlinear optical material database, a second nonlinear optical material database, an nth nonlinear optical material database including a crystal structure data storage unit for storing crystal structure data of the ith nonlinear optical material, and an optical performance data storage unit for storing optical performance of the ith nonlinear optical material, wherein the crystal structure data storage unit of the ith nonlinear optical material database stores first crystal structure data ai1, second crystal structure data ai2, mth crystal structure data aim, m is the type quantity of crystal structure, the optical performance data storage unit of the ith nonlinear optical material database stores first optical performance data bi1 and second optical performance data bi2.
The model construction module presets a variation standard value D0, and the model construction module judges whether the current structural calibration model accords with the standard according to the obtained variation of the current crystal structure of the ith nonlinear optical material and the preset variation standard value, wherein,
when D is less than or equal to D0, the model building module judges that the current construction and calibration model meets the standard, and stores the optical performance of the ith nonlinear optical material in an optical performance data storage unit of the ith nonlinear optical material;
when D is more than D0, the model building module judges that the current structure-calibration model does not accord with the standard, and the model building module judges that the structure-calibration model is regulated.
In particular, the storage module is provided with nonlinear material databases, and each nonlinear material database is internally provided with a plurality of crystal structure data storage units for storing a plurality of crystal structure data of the nonlinear material and a plurality of optical performance data storage units for storing a plurality of optical performance data of the nonlinear material. The model component module acquires the current crystal structure change degree according to the real-time data acquired by the current crystal structure and the last crystal structure data stored by the crystal structure data storage unit, and is used for evaluating the change condition of the current sample crystal structure, meanwhile, the model construction module presets a change degree standard value, the model construction module evaluates the accuracy of the current structure calibration model by comparing the acquired current crystal structure change degree with the preset change degree standard value, wherein if the current crystal structure change degree is smaller than or equal to the change degree standard value, the current crystal structure real-time data of the current nonlinear optical material is in an error range, the model construction module is used for establishing the structure calibration model to conform to the standard, the model construction module is used for storing the optical performance data of the sample material into the optical energy data storage unit of the linear optical material for subsequent calculation, if the model construction module acquires the current crystal structure is larger than the preset change degree standard value, the model construction module is used for establishing the structure calibration model to not conform to the standard, and the model construction module is used for adjusting the established structure calibration model to adapt to the crystal structure of the nonlinear optical material.
The model construction module presets the change degree D, the model construction module compares the obtained change degree of the current crystal structure of the ith nonlinear optical material with the preset change degree, the data volume stored by the ith nonlinear optical material is selected to obtain the correlation degree of each optical property of the current crystal structure domain, wherein,
when D is less than or equal to D1, the model construction module selects a first preset number N1 for obtaining the correlation degree between the current crystal structure and each optical property;
when D1 is more than D and less than D2, the model building module selects a second preset number N2 for obtaining the correlation degree between the current crystal structure and each optical property;
when D is more than or equal to D2, the model building module selects a third preset number N3 for obtaining the correlation degree between the current crystal structure and each optical property;
the model construction module presets the change degree D, sets a first preset change degree D1 and a second preset change degree D2, presets the number N of the model construction modules, and sets a first preset number N1, a second preset number N2 and a third preset number N3.
In particular, when the model construction module judges that the constructed calibration model is regulated, the model construction module selects the optimal parameter quantity to acquire the correlation degree of the current crystal structure and each optical property according to the comparison of the current crystal structure variation degree and the preset variation degree, wherein if the model construction module acquires the correlation degree of the current crystal structure variation degree which is smaller than or equal to the first preset variation degree, which indicates that the variation value of the current crystal structure is not high, the model construction module selects the smaller parameter quantity to acquire the correlation degree of the current crystal structure and each optical property, so that the regulation of the calibration model is realized quickly, the processing capacity is reduced, and if the model construction module acquires the correlation degree of the current crystal structure and each optical property which is between the first preset variation degree and the second preset variation degree, the model construction module selects the parameter quantity of the intermediate value to acquire the correlation degree of the current crystal structure and each optical property to determine the optimal calibration model, and if the model construction module acquires the current crystal structure which is larger than or equal to the second preset variation degree, which indicates that the larger parameter quantity is selected by the model construction module has the correlation degree to accurately acquire the current crystal structure and each optical property, and the accuracy of the calibration model is established by increasing the parameter quantity.
The model building module retrieves the current crystal structure data of the ith nonlinear material and the optical performance data of the ith nonlinear material from a current nonlinear material database, wherein the current crystal structure data of the ith nonlinear material is aip < 1 >, aip2..aipNt, the e optical performance data bie < 1 >, bie2..bieNt of the ith nonlinear material, the model building module obtains the relativity vpe between the current crystal structure of the ith nonlinear material and the e optical performance, and v= (| aip ' -aip < 1 >/aip >)/(|6787 < 1 >/bie < 1 >) + (| aip ' -aip < 2 >/aip >/(| bie > +/bie > + (| aip ' -aipNt|aipNt)/(| bie ' -bieNt) and bie ' is the i nonlinear material.
Specifically, the mode of the embodiment of the invention for retrieving the number of the model building module from the current nonlinear material database is not limited, the model building module can be retrieved from front to back in the crystal structure storage unit and the optical performance data storage unit in the ith nonlinear material database, or can be retrieved from the last data forward or randomly, the mode of retrieving the number of the model building module is not limited, the embodiment of the invention provides a preferred implementation mode, a method for retrieving the data forward from the last data is adopted, more specifically, the model building module of the embodiment of the invention selects the number of the model building module to be 6, and the model building module retrieves the data from the last data to the last data of the crystal structure storage unit and the optical performance storage unit in the ith nonlinear material database.
In particular, the model construction module selects the optimal parameter quantity to obtain the correlation degree between the current crystal structure and each optical property, wherein the model construction module obtains the data to be calculated, and evaluates the correlation between the crystal structure and the optical property according to the sum of the ratio of the real-time data of the current crystal structure to the change rate of the acquired crystal structure to the real-time data of the current optical property, namely, if the change rate of the current crystal structure is in pace with the change rate of the current optical property, the correlation between the current crystal structure and the optical property is larger, otherwise, if the change rate of the current crystal structure is not in pace with the change rate of the current optical property, the correlation between the current crystal structure and the optical property is smaller.
The model construction module presets a correlation V, compares the obtained correlation vpe between the current crystal structure and the e optical performance of the ith nonlinear material with the preset correlation, adjusts the structure calibration model, wherein,
when vpe is less than or equal to V1, the model building module reduces the association degree type between the p-th crystal structure and the e-th optical property of the ith nonlinear material to be pe1, and sets ype1=y× (1-0.5× (V1-vpe)/V1);
when V1 < vpe < V2, the model building block increases the degree of correlation between the ith nonlinear material p-th crystal structure and the ith optical property, ype, to ype2, setting ype2=y× (1+ (vpe-V2)/V2). The method comprises the steps of carrying out a first treatment on the surface of the
When V2 is less than or equal to vpe < V3, the number of correlations between the current crystal structure and each optical property selected by the model building module is increased to Nt1, and nt1=nt× (1+ (V3-vpe) × (vpe-V2)/(V2×v3));
when vpe is more than or equal to V3, the model building module reduces the association degree type between the p-th crystal structure and the e-th optical property of the ith nonlinear material to be pe3, and sets ype3=ypeX (1-2× (vpe-V3)/V3);
the model construction module presets the correlation V, and sets a first preset correlation V1, a second preset correlation V2 and a third preset correlation V3.
In particular, the invention is used for adjusting the correlation degree set in the structure calibration model by comparing the acquired correlation degree of the current crystal structure and each optical performance with the preset correlation degree, wherein if the correlation degree of the current crystal structure and the optical performance acquired by the model construction module is smaller than or equal to the first preset correlation degree, the correlation degree of the current crystal structure and the optical performance is smaller, that is, the correlation degree of the current crystal structure and the optical performance is not larger, namely, the change of the current crystal structure does not cause the change of the optical performance, the correlation degree of the current crystal structure and the optical performance is reduced by the model construction module, if the correlation degree of the current crystal structure acquired by the model construction module is between the first preset correlation degree and the second preset correlation degree, which indicates the correlation degree of the current crystal structure and the optical performance is related to the optical performance, the correlation degree of the current crystal structure and the optical performance is improved by the model construction module, and the correlation degree of the current crystal structure and the optical performance is used for acquiring the accurate correlation degree of the crystal structure and the optical performance is smaller, if the correlation degree of the current crystal structure and the optical performance is not larger than the second preset correlation degree, that the correlation degree of the current crystal structure and the optical performance is larger, that the correlation degree of the current crystal structure and the optical performance is not larger, that the correlation degree of the current crystal structure and the optical performance is larger than the correlation degree of the current crystal structure is not larger, that the correlation degree of the current crystal structure and the optical performance is not larger than the correlation degree of the optical performance is acquired by the model is analyzed by the model structure is acquired by the model module is compared with the correlation degree of the current structure is larger, the model building module reduces the correlation degree of the current crystal structure and the optical performance so as to obtain an accurate structure correction model.
The model building module draws a first chart according to the current crystal structure data stored in the crystal structure data storage unit of the ith nonlinear optical material, the model building module draws a second chart according to the current optical performance data stored in the optical performance data storage unit of the ith nonlinear optical material, and the model building module inclines according to the crystal structure of each adjacent point of the first chartThe variance of the ratio of the rate k1h to the slope k2h of the optical property of each adjacent point of the second graph is set as the correlation y of the current crystal structure and the current optical property, where y= ((k 11/k21-k 0) 2 +(k12/k22-k0) 2 +...+(k1R/k2R-k0) 2 ) and/R, k0= (k11/k21+k12/k22+.+ k1r/k2r)/R, h=1, 2..r, R is the number of current crystal structure data stored in the crystal structure data storage unit of the i-th nonlinear optical material, which is the same as the number of current optical performance data stored in the current optical performance data storage unit of the i-th nonlinear optical material.
In particular, the invention sets up to draw a first chart of all data of the current crystal structure stored in the crystal structure data storage unit of the current nonlinear material database, the model construction module is used for judging the change condition of the current crystal structure according to the slope between each point on the chart, draws a second chart of all data of the current optical performance stored in the optical performance data storage unit of the current nonlinear material database, the model construction module is used for judging the change condition of the current optical performance according to the slope between each point on the chart, and meanwhile, the model construction module is used for evaluating the association degree of the current crystal and the optical performance according to the change condition of the current crystal structure and the optical performance, namely, the corresponding relation between the crystal structure and the optical performance.
Thus far, the technical solution of the present invention has been described in connection with the preferred embodiments shown in the drawings, but it is easily understood by those skilled in the art that the scope of protection of the present invention is not limited to these specific embodiments. Equivalent modifications and substitutions for related technical features may be made by those skilled in the art without departing from the principles of the present invention, and such modifications and substitutions will be within the scope of the present invention.
Claims (1)
1. A nonlinear optical material virtual screening system based on a first principle of naturalness, comprising:
the acquisition module is used for acquiring crystal structure data and optical performance data of the nonlinear optical material;
a storage module for storing nonlinear optical material data, the storage module comprising a plurality of nonlinear optical material databases, each of the nonlinear optical material databases comprising a crystal structure data storage unit for storing each crystal structure data of each nonlinear optical material and an optical performance data storage unit for storing each optical performance data of each nonlinear optical material;
the model construction module is used for constructing a calibration model according to the crystal structure data and the optical performance data of each nonlinear optical material, the model construction module acquires the p-th crystal structure data change degree of the i-th nonlinear optical material according to the p-th crystal structure data of the i-th nonlinear optical material acquired by the acquisition module and the last crystal structure data of the i-th nonlinear optical material stored by the storage module, if the change degree of the i-th nonlinear optical material crystal structure data is smaller than a preset change degree standard value, the model construction module judges that the calibration model is not regulated, and if the change degree of the i-th nonlinear optical material crystal structure data is larger than a preset change degree standard value, the model construction module judges that the calibration model is regulated;
the material screening module is used for acquiring target crystal structure data of the nonlinear optical material through the structure correction model according to the target optical performance data;
the model construction module compares the obtained p-th crystal structure data change degree d of the i-th nonlinear optical material with a preset change degree to obtain the correlation degree of the p-th crystal structure data of the i-th nonlinear optical material and each optical performance data, wherein,
when D is less than or equal to D1, the model construction module selects a first preset number N1 for acquiring the correlation degree between the p-th crystal structure data and each optical performance data;
when D1 is more than D and less than D2, the model building module selects a second preset number N2 for obtaining the correlation degree between the p-th crystal structure data and each optical performance data;
when D is more than or equal to D2, the model building module selects a third preset number N3 for obtaining the correlation degree between the p-th crystal structure data and each optical performance data;
the model construction module sets a first preset change degree D1 and a second preset change degree D2, and the model construction module sets a first preset number N1, a second preset number N2 and a third preset number N3;
the model building module retrieves the nth crystal structure data of the Nt ith nonlinear optical material and the ith optical performance data of the Nt ith nonlinear optical material from the ith nonlinear optical material database, wherein the nth crystal structure data of the Nt ith nonlinear optical material is aip, aip 2..aipnt, the nth ith nonlinear optical material the ith optical performance data bie, bie2..bient, the model building module obtains the correlation vpe between the ith crystal structure data of the ith nonlinear optical material and the ith optical performance data,
vpe= (| aip '-aip1|/aip 1)/(| bie' -bie1|/bie 1) +(| aip '-aip2|/aip 2)/(| bie' -bie2|/bie 2) +.+ - (| aip '-aipnt|/aipNt)/(| bie' -bient|/bieNt), wherein aip 'is the ith crystal structure data of the ith nonlinear optical material and bie' is the ith optical property data of the ith nonlinear optical material;
the model construction module compares the obtained p-th crystal structure data of the i-th nonlinear optical material with the e-th optical performance data correlation vpe with a preset correlation, adjusts a structure calibration model, wherein,
when vpe is less than or equal to V1, the model building module reduces the association degree type between the p-th crystal structure data and the e-th optical performance data of the i-th nonlinear optical material to be pe1;
when V1 is smaller than vpe and smaller than V2, the model building module increases the association degree type between the p-th crystal structure data and the e-th optical performance data of the i-th nonlinear optical material to type 2;
when V2 is equal to or less than vpe < V3, nt1=nt× (1+ (V3-vpe) × (vpe-V2)/(v2×v3));
when vpe is more than or equal to V3, the model building module reduces the association degree type between the p-th crystal structure data and the e-th optical performance data of the i-th nonlinear optical material to be pe3;
the model construction module sets a first preset correlation V1, a second preset correlation V2 and a third preset correlation V3;
the model construction module draws a first chart according to the p-th crystal structure data stored in the crystal structure data storage unit of the i-th nonlinear optical material, the model construction module draws a second chart according to the e-th optical performance data stored in the optical performance data storage unit of the i-th nonlinear optical material, and the model construction module sets the correlation degree type between the p-th crystal structure data and the e-th optical performance data as the variance of the ratio of the crystal structure data slope k1h of each adjacent point of the first chart to the optical performance data slope k2h of each adjacent point of the second chart, wherein
ype＝((k11/k21-k0) 2 +(k12/k22-k0) 2 +...+(k1R/k2R-k0) 2 )/R，k0＝
(k11/k21+k12/k22+...+k1R/k2R)/R；
Setting ype1=ypex (1-0.5× (V1-vpe)/V1);
setting ype2=ype× (1+ (vpe-V2)/V2);
setting ype3=ype× (1-2× (vpe-V3)/V3).
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