Materials Algorithms Project
Program Library

Subroutine MAP_CRYSTAL_CONVERT

1. Provenance of code.
2. Purpose of code.
3. Specification.
4. Description of subroutine's operation.
5. References.
6. Parameter descriptions.
7. Error indicators.
8. Accuracy estimate.
9. Any additional information.
10. Example of code
11. Auxiliary subroutines required.
12. Keywords.
13. Download source code.
14. Links.

Provenance of Source Code

H.K.D.H. Bhadeshia,
Phase Transformations Group,
Department of Materials Science and Metallurgy,
University of Cambridge,
Cambridge, U.K.

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Purpose

To convert the components of a vector from real to reciprocal space, or vice versa.

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Specification

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Description

To convert the components of a vector from real to reciprocal space, or vice versa.

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References

1. H.K.D.H. Bhadeshia, Worked Examples in the Geometry of Crystals, Institute of Materials, London, 1987.

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Parameters

Input parameters

F - real array of dimension 9

F is a metric tensor used to convert components from reciprocal to real space.

G - real array of dimension 9

G is a metric tensor used to convert the components from real to reciprocal space.

H, K, L - reals

H, K, L are the components to be converted.

JR1 - integer

J is zero if the vector [H,K,L] is defined in real space, 1 if it is in reciprocal space.

Output parameters

U, V, W - reals

U, V, W are the components of the converted vector.

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Error Indicators

None.

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Accuracy

No information supplied.

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Further Comments

None.

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Example

1. Program text

       REAL F(9), G(9), H, K, L, U, V, W, AP, CP
       INTEGER JR1
       READ (5,*) AP, CP
       CALL MAP_CRYSTAL_TENSOR2(F, G, AP, CP)
       READ (5,*) H, K, L, JR1
       CALL MAP_CRYSTAL_CONVERT(F, G, H, K, L, JR1, U, V, W)
       WRITE (6,*) U, V, W
       STOP
       END

2. Program data

1.0   2.0
1.0   0.0   1.0   1

3. Program results

1.00   0.0   0.25

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Auxiliary Routines

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Keywords

real, reciprocal, vector

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Download

Download source code

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