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LSF #102

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52429da
combined lsf-mc moves, work to be done on thermal fluctuations
davidrpapp1 Nov 21, 2022
345e319
fixed thermal fluctuation sampling
davidrpapp1 Nov 21, 2022
a945769
cleaned up lsf-mc implementation
davidrpapp1 Nov 29, 2022
7ef1455
added standardised vampire outputs for spin length
davidrpapp1 Dec 7, 2022
beeb9bd
added standardised spin length output functions
Dec 9, 2022
a6eab0f
added lsf coefficient boundaries
Dec 9, 2022
24c93fc
added more complex landau coeff boundary checking
Dec 9, 2022
893f5bc
added comments to all new features
davidrpapp1 Dec 10, 2022
c45f791
mpi lsf and spin length output
davidrpapp1 Dec 10, 2022
90c9998
added parallel lsf-mc
davidrpapp1 Dec 10, 2022
4545152
cleaned up branch
davidrpapp1 Dec 12, 2022
ff7a891
disabled lsf coefficient error checking
Dec 14, 2022
58b13c9
lsf v1.0
Dec 14, 2022
064a8aa
Merged into newer develop branch
davidrpapp1 Jul 6, 2023
ba482b8
Merged with develop, updated default inputs
davidrpapp1 Jul 6, 2023
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27 changes: 27 additions & 0 deletions BCCFe.mat
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#number of materials
material:num-materials=1

#properties for material 1
material[1]:material-name=Fe
material[1]:atomic-spin-moment=2.86 !muB
material[1]:damping-constant=0.1
#material[1]:uniaxial-anisotropy-constant=-1.552e-23
material[1]:lsf-second-order-coefficient=-7.78421e-20
material[1]:lsf-fourth-order-coefficient=3.04207e-20
material[1]:lsf-sixth-order-coefficient=9.64078e-21
material[1]:unit-cell-category=1
#material[1]:exchange-matrix[1]=3.583616e-20
material[1]:exchange-matrix[1]=3e-21
#material[1]:uniaxial-anisotropy-constant=0

#properties for material 2
#material[2]:material-name=Pt
#material[2]:lsf-second-order-coefficient=4.60446e-21
#material[2]:lsf-fourth-order-coefficient=0
#material[2]:lsf-sixth-order-coefficient=0
#material[2]:atomic-spin-moment=0.36 !muB
#material[2]:damping-constant=0.1
#material[2]:uniaxial-anisotropy-constant=2.2832e-22
#material[2]:unit-cell-category=2
#material[2]:exchange-matrix[1]=8.64576e-21
#material[2]:non-magnetic=remove
19 changes: 0 additions & 19 deletions Co.mat
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56 changes: 56 additions & 0 deletions L10FePt.mat
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#number of materials
material:num-materials=2

#properties for material 1
material[1]:material-name=Fe
material[1]:material-element=Fe
material[1]:atomic-spin-moment=2.86 !muB
material[1]:damping-constant=0.1
material[1]:uniaxial-anisotropy-constant=-1.552e-23
material[1]:unit-cell-category=1
material[1]:lsf-second-order-coefficient=-7.91306e-20
material[1]:lsf-fourth-order-coefficient=3.03004e-20
material[1]:lsf-sixth-order-coefficient=1.14331e-20
material[1]:exchange-matrix[1]=5.8e-21,5.8e-21,5.8e-21
material[1]:exchange-matrix[2]=1e-21,1e-21,1e-21
#material[1]:exchange-matrix[1]=3e-21
#material[1]:uniaxial-anisotropy-constant=0
material[1]:minimum-height=0.0
material[1]:maximum-height=1.0


#properties for material 2
material[2]:material-name=Pt
material[2]:material-element=Pt
material[2]:lsf-second-order-coefficient=4.5512e-21
material[2]:lsf-fourth-order-coefficient=0
material[2]:lsf-sixth-order-coefficient=0
material[2]:atomic-spin-moment=0.36 !muB
material[2]:damping-constant=0.1
material[2]:uniaxial-anisotropy-constant=2.2832e-22
material[2]:unit-cell-category=2
material[2]:exchange-matrix[1]=1e-21,1e-21,1e-21
material[2]:exchange-matrix[2]=8.64576e-23,8.64576e-23,8.64576e-23
#material[2]:non-magnetic=remove
material[2]:minimum-height=0.0
material[2]:maximum-height=1.0


#original lsf coeffs
#material[1]:lsf-second-order-coefficient=-7.05579e-20
#material[1]:lsf-fourth-order-coefficient=2.40874e-20
#material[1]:lsf-sixth-order-coefficient=8.1087e-21

#material[2]:lsf-second-order-coefficient=4.60446e-21
#material[2]:lsf-fourth-order-coefficient=0
#material[2]:lsf-sixth-order-coefficient=0


#adjusted lsf coeffs
#material[1]:lsf-second-order-coefficient=-7.91306e-20
#material[1]:lsf-fourth-order-coefficient=3.03004e-20
#material[1]:lsf-sixth-order-coefficient=1.14331e-20

#material[2]:lsf-second-order-coefficient=4.5512e-21
#material[2]:lsf-fourth-order-coefficient=0
#material[2]:lsf-sixth-order-coefficient=0
90 changes: 90 additions & 0 deletions L10FePt.ucf
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#unit cell size
3.861 3.861 3.788
#unit cell vectors
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
#atoms number of atoms, number of materials; id cx cy cz mat cat hcat
4 2
0 0.0 0.0 0.0 0 0 0
1 0.5 0.5 0.0 0 0 0
2 0.5 0.0 0.5 1 1 1
3 0.0 0.5 0.5 1 1 1
#num. interactions type
76 isotropic
0 0 1 0 0 0 2.61696e-21
1 0 1 -1 0 0 2.61696e-21
2 0 1 -1 -1 0 2.61696e-21
3 0 1 0 -1 0 2.61696e-21
4 0 1 0 0 1 9.4176e-22
5 0 1 -1 0 1 9.4176e-22
6 0 1 -1 -1 1 9.4176e-22
7 0 1 0 -1 1 9.4176e-22
8 0 1 0 0 -1 9.4176e-22
9 0 1 -1 0 -1 9.4176e-22
10 0 1 -1 -1 -1 9.4176e-22
11 0 1 0 -1 -1 9.4176e-22
12 1 0 0 0 0 2.61696e-21
13 1 0 1 0 0 2.61696e-21
14 1 0 1 1 0 2.61696e-21
15 1 0 0 1 0 2.61696e-21
16 1 0 0 0 1 9.4176e-22
17 1 0 1 0 1 9.4176e-22
18 1 0 1 1 1 9.4176e-22
19 1 0 0 1 1 9.4176e-22
20 1 0 0 0 -1 9.4176e-22
21 1 0 1 0 -1 9.4176e-22
22 1 0 1 1 -1 9.4176e-22
23 1 0 0 1 -1 9.4176e-22
24 0 0 1 0 0 2.18448e-21
25 0 0 -1 0 0 2.18448e-21
26 0 0 0 1 0 2.18448e-21
27 0 0 0 -1 0 2.18448e-21
28 0 0 0 0 1 2.8192e-22
29 0 0 0 0 -1 2.8192e-22
30 0 2 0 0 0 1.06656e-21
31 0 2 -1 0 0 1.06656e-21
32 0 2 0 0 -1 1.06656e-21
33 0 2 -1 0 -1 1.06656e-21
34 2 0 0 0 0 1.06656e-21
35 2 0 1 0 0 1.06656e-21
36 2 0 1 0 1 1.06656e-21
37 2 0 0 0 1 1.06656e-21
38 0 3 0 0 0 1.06656e-21
39 0 3 0 -1 0 1.06656e-21
40 0 3 0 0 -1 1.06656e-21
41 0 3 0 -1 -1 1.06656e-21
42 3 0 0 0 0 1.06656e-21
43 3 0 0 1 0 1.06656e-21
44 3 0 0 0 1 1.06656e-21
45 3 0 0 1 1 1.06656e-21
46 1 2 0 0 0 1.06656e-21
47 1 2 0 1 0 1.06656e-21
48 1 2 0 0 -1 1.06656e-21
49 1 2 0 1 -1 1.06656e-21
50 2 1 0 0 0 1.06656e-21
51 2 1 0 -1 0 1.06656e-21
52 2 1 0 0 1 1.06656e-21
53 2 1 0 -1 1 1.06656e-21
54 1 3 0 0 0 1.06656e-21
55 1 3 1 0 0 1.06656e-21
56 1 3 0 0 -1 1.06656e-21
57 1 3 1 0 -1 1.06656e-21
58 3 1 0 0 0 1.06656e-21
59 3 1 -1 0 0 1.06656e-21
60 3 1 0 0 1 1.06656e-21
61 3 1 -1 0 1 1.06656e-21
62 2 3 0 0 0 2.832e-23
63 2 3 1 0 0 2.832e-23
64 2 3 1 -1 0 2.832e-23
65 2 3 0 -1 0 2.832e-23
66 3 2 0 0 0 2.832e-23
67 3 2 -1 0 0 2.832e-23
68 3 2 -1 1 0 2.832e-23
69 3 2 0 1 0 2.832e-23
70 0 0 -1 0 0 2.18448e-21
71 0 0 1 0 0 2.18448e-21
72 0 0 0 -1 0 2.18448e-21
73 0 0 0 1 0 2.18448e-21
74 0 0 0 0 -1 2.8192e-22
75 0 0 0 0 1 2.8192e-22
28 changes: 28 additions & 0 deletions Pt.mat
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#number of materials
material:num-materials=1

#properties for material 1
#material[1]:material-name=Fe
#material[1]:atomic-spin-moment=2.86 !muB
#material[1]:damping-constant=0.1
#material[1]:uniaxial-anisotropy-constant=-1.552e-23
#material[1]:lsf-second-order-coefficient=-7.78421e-20
#material[1]:lsf-fourth-order-coefficient=3.04207e-20
#material[1]:lsf-sixth-order-coefficient=9.64078e-21
#material[1]:unit-cell-category=1
#material[1]:exchange-matrix[1]=3.583616e-20
#material[1]:exchange-matrix[1]=3e-21
#material[1]:uniaxial-anisotropy-constant=0

#properties for material 2
material[1]:material-name=Pt
material[1]:lsf-second-order-coefficient=4.5512e-21
material[1]:lsf-fourth-order-coefficient=0
material[1]:lsf-sixth-order-coefficient=0
material[1]:atomic-spin-moment=0.36 !muB
material[1]:damping-constant=0.1
#material[1]:uniaxial-anisotropy-constant=2.2832e-22
#material[2]:unit-cell-category=2
#material[1]:exchange-matrix[1]=2.832e-23
#material[1]:exchange-matrix[1]=3e-21
#material[2]:non-magnetic=remove
39 changes: 39 additions & 0 deletions hdr/LSF.hpp
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#ifndef LSF_H_
#define LSF_H_
/// Header file for LLG namespace
namespace LSF_arrays{

//==========================================================
// Namespace to store persistant LSF integration arrays
//==========================================================

extern std::vector <double> x_lsf_array;
extern std::vector <double> y_lsf_array;
extern std::vector <double> z_lsf_array;

extern std::vector <double> x_euler_array;
extern std::vector <double> y_euler_array;
extern std::vector <double> z_euler_array;

extern std::vector <double> x_heun_array;
extern std::vector <double> y_heun_array;
extern std::vector <double> z_heun_array;

extern std::vector <double> x_spin_storage_array;
extern std::vector <double> y_spin_storage_array;
extern std::vector <double> z_spin_storage_array;

extern std::vector <double> x_initial_spin_array;
extern std::vector <double> y_initial_spin_array;
extern std::vector <double> z_initial_spin_array;

extern bool LSF_set;

extern std::vector <double> mod_S;

extern std::vector <double> tx;
extern std::vector <double> ty;
extern std::vector <double> tz;

}
#endif /*LSF_H_*/
16 changes: 16 additions & 0 deletions hdr/lsf_mc.hpp
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// Program headers
#ifndef LSF_MC_H_
#define LSF_MC_H_

namespace montecarlo{

// Declare spin vectors
extern std::vector<double> mod_S;

extern bool mc_set;

extern void mcinit();

}
#endif /*LSF_MC_H_*/

13 changes: 10 additions & 3 deletions hdr/montecarlo.hpp
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Expand Up @@ -41,15 +41,17 @@ namespace montecarlo{
bool match_material_parameter(std::string const word, std::string const value, std::string const unit, int const line, int const super_index, const int sub_index);

//---------------------------------------------------------------------------
// Function to perform one monte carlo, constrained monte carlo, or hybrid
// cmc-mc step, respectively
// Function to perform one monte carlo, constrained monte carlo, hybrid
// cmc-mc or lsf-mc step respectively
//---------------------------------------------------------------------------
void mc_step(std::vector<double> &x_spin_array, std::vector<double> &y_spin_array, std::vector<double> &z_spin_array, int num_atoms, std::vector<int> &type_array);
int cmc_step();
int cmc_mc_step();
void cmc_mc_step_mask();
void mc_step_parallel(std::vector<double> &x_spin_array, std::vector<double> &y_spin_array, std::vector<double> &z_spin_array, std::vector<int> &type_array);

int lsf_mc_step();
void lsf_mc_step_parallel(std::vector<double> &x_spin_array, std::vector<double> &y_spin_array, std::vector<double> &z_spin_array, std::vector<int> &type_array);

//---------------------------------------------------------------------------
// Provide access to CMCinit and CMCMCinit for cmc_anisotropy and
// hybrid_cmc programs respectively
Expand All @@ -58,13 +60,16 @@ namespace montecarlo{
void CMCMCinit();
void mc_parallel_init(std::vector<double> &x, std::vector<double> &y, std::vector<double> &z,
double min_dim[3], double max_dim[3]);
void lsf_mc_parallel_init(std::vector<double> &x, std::vector<double> &y, std::vector<double> &z,
double min_dim[3], double max_dim[3]);

void initialise_masked_cmc_mc(const int num_sets, // number of sets of constrained and unconstrained atoms
const std::vector<int>& mask, // unique ID for N sets of atoms with different constraints
const std::vector<bool>& constrained, // flag to indicate if atom set with mask index is constrained
const std::vector<double>& constraints); // list of 2N vectors listing constraint angles theta and phi

extern bool mc_parallel_initialized;
extern bool lsf_mc_parallel_initialized;

//---------------------------------------------------------------------------
// Function to perform monte carlo preconditioning
Expand Down Expand Up @@ -150,6 +155,8 @@ namespace montecarlo{

} //end of cmc namespace

extern bool mc_set;

} // end of montecarlo namespace

#endif //MONTECARLO_H_
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