Generates the lattice vectors of direct and reciprocal space from basic translation vectors for a 2D system
G e n e r a t e s
t h e
l a t t i c e
v e c t o r s
o f
d i r e c t
a n d
r e c i p r o c a l
s p a c e
f r o m
b a s i c
t r a n s l a t i o n
v e c t o r s
f o r
a
2 D
s y s t e m
Type | Intent | Optional | Attributes | Name | ||
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real(kind=dp), | intent(in) | :: | alat |
Lattice constant in a.u. |
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real(kind=dp), | intent(in), | dimension (3, 3) | :: | bravais |
Bravais lattice vectors |
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real(kind=dp), | intent(in), | dimension (3, 3) | :: | recbv |
Reciprocal basis vectors |
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integer, | intent(out) | :: | ngmax |
Number of reciprocal space vectors |
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integer, | intent(out) | :: | nrmax |
Number of real space vectors rr |
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integer, | intent(out) | :: | nshlg |
Shells in reciprocal space |
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integer, | intent(out) | :: | nshlr |
Shells in real space |
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integer, | intent(inout), | dimension (ishld) | :: | nsg | ||
integer, | intent(inout), | dimension (ishld) | :: | nsr | ||
real(kind=dp), | intent(inout), | dimension (2, nmaxd) | :: | gn |
x,y,z of reciprocal lattice vectors |
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real(kind=dp), | intent(inout), | dimension (2, nmaxd) | :: | rm |
x,y,z of real space vectors |
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real(kind=dp), | intent(inout) | :: | rmax |
Ewald summation cutoff parameter for real space summation |
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real(kind=dp), | intent(inout) | :: | gmax |
Ewald summation cutoff parameter for reciprocal space summation |
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integer, | intent(in) | :: | iprint |
Printing index control |
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integer, | intent(in) | :: | nmaxd |
Paremeters for the Ewald summations |
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integer, | intent(in) | :: | ishld |
Paremeters for the Ewald summations |