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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/regtest-pol/
H A Dnacl_cg.inp16 ATOMS Na Na
21 ATOMS Na Cl
32 ATOM Na
40 ATOM Na
71 Na 0.000000000 0.000000000 0.000000000
72 Na 0.000000000 2.819447275 2.819447275
73 Na 2.819447275 0.000000000 2.819447275
74 Na 2.819447275 2.819447275 0.000000000
79 Na 0.000000000 0.000000000 5.638894550
80 Na 0.000000000 2.819447275 8.458341824
[all …]
H A Dnacl_sc.inp16 ATOMS Na Na
21 ATOMS Na Cl
32 ATOM Na
40 ATOM Na
71 Na 0.000000000 0.000000000 0.000000000
72 Na 0.000000000 2.819447275 2.819447275
73 Na 2.819447275 0.000000000 2.819447275
74 Na 2.819447275 2.819447275 0.000000000
79 Na 0.000000000 0.000000000 5.638894550
80 Na 0.000000000 2.819447275 8.458341824
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/regtest-pol/
H A Dnacl_cg.inp16 ATOMS Na Na
21 ATOMS Na Cl
32 ATOM Na
40 ATOM Na
71 Na 0.000000000 0.000000000 0.000000000
72 Na 0.000000000 2.819447275 2.819447275
73 Na 2.819447275 0.000000000 2.819447275
74 Na 2.819447275 2.819447275 0.000000000
79 Na 0.000000000 0.000000000 5.638894550
80 Na 0.000000000 2.819447275 8.458341824
[all …]
H A Dnacl_sc.inp16 ATOMS Na Na
21 ATOMS Na Cl
32 ATOM Na
40 ATOM Na
71 Na 0.000000000 0.000000000 0.000000000
72 Na 0.000000000 2.819447275 2.819447275
73 Na 2.819447275 0.000000000 2.819447275
74 Na 2.819447275 2.819447275 0.000000000
79 Na 0.000000000 0.000000000 5.638894550
80 Na 0.000000000 2.819447275 8.458341824
[all …]
/dports/science/PETSc/petsc-3.14.1/src/mat/impls/submat/
H A Dsubmat.c48 ierr = MatDiagonalScale(Na->A,left ? Na->lwork : NULL,right ? Na->rwork : NULL);CHKERRQ(ierr); in MatDiagonalScale_SubMatrix()
58 ierr = MatGetDiagonal(Na->A,Na->rwork);CHKERRQ(ierr); in MatGetDiagonal_SubMatrix()
73 ierr = MatMult(Na->A,Na->rwork,Na->lwork);CHKERRQ(ierr); in MatMult_SubMatrix()
89 ierr = MatMultAdd(Na->A,Na->rwork,Na->rwork,Na->lwork);CHKERRQ(ierr); in MatMultAdd_SubMatrix()
94 ierr = MatMultAdd(Na->A,Na->rwork,Na->lwork,Na->lwork);CHKERRQ(ierr); in MatMultAdd_SubMatrix()
97 ierr = VecDuplicate(Na->lwork,&Na->lwork2);CHKERRQ(ierr); in MatMultAdd_SubMatrix()
103 ierr = MatMultAdd(Na->A,Na->rwork,Na->lwork2,Na->lwork);CHKERRQ(ierr); in MatMultAdd_SubMatrix()
119 ierr = MatMultTranspose(Na->A,Na->lwork,Na->rwork);CHKERRQ(ierr); in MatMultTranspose_SubMatrix()
135 ierr = MatMultTransposeAdd(Na->A,Na->lwork,Na->lwork,Na->rwork);CHKERRQ(ierr); in MatMultTransposeAdd_SubMatrix()
140 ierr = MatMultTransposeAdd(Na->A,Na->lwork,Na->rwork,Na->rwork);CHKERRQ(ierr); in MatMultTransposeAdd_SubMatrix()
[all …]
/dports/science/py-phonopy/phonopy-2.11.0/example/NaCl-CP2K/
H A DNaCl-supercell-002-forces-1_0.xyz5 1 1 Na -0.00000139 -0.00000875 -0.00000875
6 2 1 Na -0.00000135 0.00000877 0.00000877
7 3 1 Na -0.00000139 0.00000875 -0.00000875
8 4 1 Na -0.00000135 -0.00000877 0.00000877
9 5 1 Na -0.00000139 -0.00000875 0.00000875
10 6 1 Na -0.00000135 0.00000877 -0.00000877
11 7 1 Na -0.00000139 0.00000875 0.00000875
12 8 1 Na -0.00000135 -0.00000877 -0.00000877
13 9 1 Na 0.00011013 -0.00000000 -0.00000000
14 10 1 Na 0.00011901 -0.00000000 -0.00000000
[all …]
H A DNaCl-supercell-001-forces-1_0.xyz5 1 1 Na -0.00042000 0.00000000 0.00000000
6 2 1 Na 0.00006556 0.00000000 0.00000000
7 3 1 Na 0.00000041 -0.00000000 0.00000000
8 4 1 Na 0.00000184 -0.00000000 0.00000000
9 5 1 Na 0.00000041 0.00000000 -0.00000000
10 6 1 Na 0.00000184 0.00000000 -0.00000000
11 7 1 Na -0.00000289 -0.00000000 -0.00000000
12 8 1 Na 0.00000293 -0.00000000 -0.00000000
13 9 1 Na -0.00001077 -0.00000004 -0.00000004
14 10 1 Na 0.00000753 0.00000001 0.00000001
[all …]
/dports/science/phonopy/phonopy-2.11.0/example/NaCl-CP2K/
H A DNaCl-supercell-001-forces-1_0.xyz5 1 1 Na -0.00042000 0.00000000 0.00000000
6 2 1 Na 0.00006556 0.00000000 0.00000000
7 3 1 Na 0.00000041 -0.00000000 0.00000000
8 4 1 Na 0.00000184 -0.00000000 0.00000000
9 5 1 Na 0.00000041 0.00000000 -0.00000000
10 6 1 Na 0.00000184 0.00000000 -0.00000000
11 7 1 Na -0.00000289 -0.00000000 -0.00000000
12 8 1 Na 0.00000293 -0.00000000 -0.00000000
13 9 1 Na -0.00001077 -0.00000004 -0.00000004
14 10 1 Na 0.00000753 0.00000001 0.00000001
[all …]
H A DNaCl-supercell-002-forces-1_0.xyz5 1 1 Na -0.00000139 -0.00000875 -0.00000875
6 2 1 Na -0.00000135 0.00000877 0.00000877
7 3 1 Na -0.00000139 0.00000875 -0.00000875
8 4 1 Na -0.00000135 -0.00000877 0.00000877
9 5 1 Na -0.00000139 -0.00000875 0.00000875
10 6 1 Na -0.00000135 0.00000877 -0.00000877
11 7 1 Na -0.00000139 0.00000875 0.00000875
12 8 1 Na -0.00000135 -0.00000877 -0.00000877
13 9 1 Na 0.00011013 -0.00000000 -0.00000000
14 10 1 Na 0.00011901 -0.00000000 -0.00000000
[all …]
/dports/science/py-phonopy/phonopy-2.11.0/example/NaCl-QE/
H A DNaCl-002.in26 Na 22.98977 Na.pbe-spn-kjpaw_psl.0.2.UPF
29 Na 0.0000000000000000 0.0000000000000000 0.0000000000000000
30 Na 0.5000000000000000 0.0000000000000000 0.0000000000000000
31 Na 0.0000000000000000 0.5000000000000000 0.0000000000000000
32 Na 0.5000000000000000 0.5000000000000000 0.0000000000000000
33 Na 0.0000000000000000 0.0000000000000000 0.5000000000000000
34 Na 0.5000000000000000 0.0000000000000000 0.5000000000000000
35 Na 0.0000000000000000 0.5000000000000000 0.5000000000000000
36 Na 0.5000000000000000 0.5000000000000000 0.5000000000000000
37 Na 0.0000000000000000 0.2500000000000000 0.2500000000000000
[all …]
H A DNaCl-001.in26 Na 22.98977 Na.pbe-spn-kjpaw_psl.0.2.UPF
29 Na 0.0009299633941005 0.0000000000000000 0.0000000000000000
30 Na 0.5000000000000000 0.0000000000000000 0.0000000000000000
31 Na 0.0000000000000000 0.5000000000000000 0.0000000000000000
32 Na 0.5000000000000000 0.5000000000000000 0.0000000000000000
33 Na 0.0000000000000000 0.0000000000000000 0.5000000000000000
34 Na 0.5000000000000000 0.0000000000000000 0.5000000000000000
35 Na 0.0000000000000000 0.5000000000000000 0.5000000000000000
36 Na 0.5000000000000000 0.5000000000000000 0.5000000000000000
37 Na 0.0000000000000000 0.2500000000000000 0.2500000000000000
[all …]
H A Ddisp.yaml18 - symbol: Na # 1
21 - symbol: Na # 2
24 - symbol: Na # 3
27 - symbol: Na # 4
30 - symbol: Na # 5
33 - symbol: Na # 6
36 - symbol: Na # 7
39 - symbol: Na # 8
42 - symbol: Na # 9
45 - symbol: Na # 10
[all …]
/dports/science/phonopy/phonopy-2.11.0/example/NaCl-QE/
H A DNaCl-001.in26 Na 22.98977 Na.pbe-spn-kjpaw_psl.0.2.UPF
29 Na 0.0009299633941005 0.0000000000000000 0.0000000000000000
30 Na 0.5000000000000000 0.0000000000000000 0.0000000000000000
31 Na 0.0000000000000000 0.5000000000000000 0.0000000000000000
32 Na 0.5000000000000000 0.5000000000000000 0.0000000000000000
33 Na 0.0000000000000000 0.0000000000000000 0.5000000000000000
34 Na 0.5000000000000000 0.0000000000000000 0.5000000000000000
35 Na 0.0000000000000000 0.5000000000000000 0.5000000000000000
36 Na 0.5000000000000000 0.5000000000000000 0.5000000000000000
37 Na 0.0000000000000000 0.2500000000000000 0.2500000000000000
[all …]
H A DNaCl-002.in26 Na 22.98977 Na.pbe-spn-kjpaw_psl.0.2.UPF
29 Na 0.0000000000000000 0.0000000000000000 0.0000000000000000
30 Na 0.5000000000000000 0.0000000000000000 0.0000000000000000
31 Na 0.0000000000000000 0.5000000000000000 0.0000000000000000
32 Na 0.5000000000000000 0.5000000000000000 0.0000000000000000
33 Na 0.0000000000000000 0.0000000000000000 0.5000000000000000
34 Na 0.5000000000000000 0.0000000000000000 0.5000000000000000
35 Na 0.0000000000000000 0.5000000000000000 0.5000000000000000
36 Na 0.5000000000000000 0.5000000000000000 0.5000000000000000
37 Na 0.0000000000000000 0.2500000000000000 0.2500000000000000
[all …]
H A Ddisp.yaml18 - symbol: Na # 1
21 - symbol: Na # 2
24 - symbol: Na # 3
27 - symbol: Na # 4
30 - symbol: Na # 5
33 - symbol: Na # 6
36 - symbol: Na # 7
39 - symbol: Na # 8
42 - symbol: Na # 9
45 - symbol: Na # 10
[all …]
/dports/science/PETSc/petsc-3.14.1/src/mat/impls/normal/
H A Dnormm.c59 ierr = MatMult(Na->A,in,Na->w);CHKERRQ(ierr); in MatMult_Normal()
60 ierr = MatMultTranspose(Na->A,Na->w,y);CHKERRQ(ierr); in MatMult_Normal()
61 if (Na->left) { in MatMult_Normal()
83 ierr = MatMult(Na->A,in,Na->w);CHKERRQ(ierr); in MatMultAdd_Normal()
84 ierr = VecScale(Na->w,Na->scale);CHKERRQ(ierr); in MatMultAdd_Normal()
86 ierr = MatMultTranspose(Na->A,Na->w,v3);CHKERRQ(ierr); in MatMultAdd_Normal()
110 ierr = MatMult(Na->A,in,Na->w);CHKERRQ(ierr); in MatMultTranspose_Normal()
111 ierr = MatMultTranspose(Na->A,Na->w,y);CHKERRQ(ierr); in MatMultTranspose_Normal()
134 ierr = MatMult(Na->A,in,Na->w);CHKERRQ(ierr); in MatMultTransposeAdd_Normal()
135 ierr = VecScale(Na->w,Na->scale);CHKERRQ(ierr); in MatMultTransposeAdd_Normal()
[all …]
H A Dnormmh.c52 if (Na->right) { in MatMultHermitian_Normal()
54 ierr = VecDuplicate(Na->right,&Na->rightwork);CHKERRQ(ierr); in MatMultHermitian_Normal()
59 ierr = MatMult(Na->A,in,Na->w);CHKERRQ(ierr); in MatMultHermitian_Normal()
60 ierr = MatMultHermitianTranspose(Na->A,Na->w,y);CHKERRQ(ierr); in MatMultHermitian_Normal()
61 if (Na->left) { in MatMultHermitian_Normal()
83 ierr = MatMult(Na->A,in,Na->w);CHKERRQ(ierr); in MatMultHermitianAdd_Normal()
84 ierr = VecScale(Na->w,Na->scale);CHKERRQ(ierr); in MatMultHermitianAdd_Normal()
85 if (Na->left) { in MatMultHermitianAdd_Normal()
110 ierr = MatMult(Na->A,in,Na->w);CHKERRQ(ierr); in MatMultHermitianTranspose_Normal()
134 ierr = MatMult(Na->A,in,Na->w);CHKERRQ(ierr); in MatMultHermitianTransposeAdd_Normal()
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/sample_psf/
H A DNaCl-H2O.psf7 1 MOL01 1 Na+ Na+ IP 1.00000 22.99000 0
8 2 MOL01 2 Na+ Na+ IP 1.00000 22.99000 0
9 3 MOL01 3 Na+ Na+ IP 1.00000 22.99000 0
10 4 MOL01 4 Na+ Na+ IP 1.00000 22.99000 0
11 5 MOL01 5 Na+ Na+ IP 1.00000 22.99000 0
12 6 MOL01 6 Na+ Na+ IP 1.00000 22.99000 0
13 7 MOL01 7 Na+ Na+ IP 1.00000 22.99000 0
14 8 MOL01 8 Na+ Na+ IP 1.00000 22.99000 0
23 17 MOL01 17 Na+ Na+ IP 1.00000 22.99000 0
24 18 MOL01 18 Na+ Na+ IP 1.00000 22.99000 0
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/sample_psf/
H A DNaCl-H2O.psf7 1 MOL01 1 Na+ Na+ IP 1.00000 22.99000 0
8 2 MOL01 2 Na+ Na+ IP 1.00000 22.99000 0
9 3 MOL01 3 Na+ Na+ IP 1.00000 22.99000 0
10 4 MOL01 4 Na+ Na+ IP 1.00000 22.99000 0
11 5 MOL01 5 Na+ Na+ IP 1.00000 22.99000 0
12 6 MOL01 6 Na+ Na+ IP 1.00000 22.99000 0
13 7 MOL01 7 Na+ Na+ IP 1.00000 22.99000 0
14 8 MOL01 8 Na+ Na+ IP 1.00000 22.99000 0
23 17 MOL01 17 Na+ Na+ IP 1.00000 22.99000 0
24 18 MOL01 18 Na+ Na+ IP 1.00000 22.99000 0
[all …]
/dports/science/py-phonopy/phonopy-2.11.0/example/NaCl-abinit/
H A Ddisp.yaml18 - symbol: Na # 1
20 - symbol: Na # 2
22 - symbol: Na # 3
24 - symbol: Na # 4
26 - symbol: Na # 5
28 - symbol: Na # 6
30 - symbol: Na # 7
32 - symbol: Na # 8
34 - symbol: Na # 9
36 - symbol: Na # 10
[all …]
/dports/science/py-phonopy/phonopy-2.11.0/example/NaCl-wien2k/
H A Ddisp.yaml18 - symbol: Na # 1
20 - symbol: Na # 2
22 - symbol: Na # 3
24 - symbol: Na # 4
26 - symbol: Na # 5
28 - symbol: Na # 6
30 - symbol: Na # 7
32 - symbol: Na # 8
34 - symbol: Na # 9
36 - symbol: Na # 10
[all …]
/dports/science/phonopy/phonopy-2.11.0/example/NaCl-abinit/
H A Ddisp.yaml18 - symbol: Na # 1
20 - symbol: Na # 2
22 - symbol: Na # 3
24 - symbol: Na # 4
26 - symbol: Na # 5
28 - symbol: Na # 6
30 - symbol: Na # 7
32 - symbol: Na # 8
34 - symbol: Na # 9
36 - symbol: Na # 10
[all …]
/dports/science/phonopy/phonopy-2.11.0/example/NaCl-wien2k/
H A Ddisp.yaml18 - symbol: Na # 1
20 - symbol: Na # 2
22 - symbol: Na # 3
24 - symbol: Na # 4
26 - symbol: Na # 5
28 - symbol: Na # 6
30 - symbol: Na # 7
32 - symbol: Na # 8
34 - symbol: Na # 9
36 - symbol: Na # 10
[all …]
/dports/science/py-phonopy/phonopy-2.11.0/example/NaCl/
H A Ddisp.yaml18 - symbol: Na # 1
21 - symbol: Na # 2
24 - symbol: Na # 3
27 - symbol: Na # 4
30 - symbol: Na # 5
33 - symbol: Na # 6
36 - symbol: Na # 7
39 - symbol: Na # 8
42 - symbol: Na # 9
45 - symbol: Na # 10
[all …]
/dports/science/phonopy/phonopy-2.11.0/example/NaCl/
H A Ddisp.yaml18 - symbol: Na # 1
21 - symbol: Na # 2
24 - symbol: Na # 3
27 - symbol: Na # 4
30 - symbol: Na # 5
33 - symbol: Na # 6
36 - symbol: Na # 7
39 - symbol: Na # 8
42 - symbol: Na # 9
45 - symbol: Na # 10
[all …]

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