/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/regtest-pol/ |
H A D | nacl_cg.inp | 16 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 …]
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H A D | nacl_sc.inp | 16 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/regtest-pol/ |
H A D | nacl_cg.inp | 16 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 …]
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H A D | nacl_sc.inp | 16 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 …]
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/dports/science/PETSc/petsc-3.14.1/src/mat/impls/submat/ |
H A D | submat.c | 48 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 …]
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/dports/science/py-phonopy/phonopy-2.11.0/example/NaCl-CP2K/ |
H A D | NaCl-supercell-002-forces-1_0.xyz | 5 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 …]
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H A D | NaCl-supercell-001-forces-1_0.xyz | 5 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 …]
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/dports/science/phonopy/phonopy-2.11.0/example/NaCl-CP2K/ |
H A D | NaCl-supercell-001-forces-1_0.xyz | 5 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 …]
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H A D | NaCl-supercell-002-forces-1_0.xyz | 5 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 …]
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/dports/science/py-phonopy/phonopy-2.11.0/example/NaCl-QE/ |
H A D | NaCl-002.in | 26 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 …]
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H A D | NaCl-001.in | 26 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 …]
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H A D | disp.yaml | 18 - 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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/dports/science/phonopy/phonopy-2.11.0/example/NaCl-QE/ |
H A D | NaCl-001.in | 26 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 …]
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H A D | NaCl-002.in | 26 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 …]
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H A D | disp.yaml | 18 - 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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/dports/science/PETSc/petsc-3.14.1/src/mat/impls/normal/ |
H A D | normm.c | 59 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 …]
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H A D | normmh.c | 52 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 …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/sample_psf/ |
H A D | NaCl-H2O.psf | 7 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/sample_psf/ |
H A D | NaCl-H2O.psf | 7 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 …]
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/dports/science/py-phonopy/phonopy-2.11.0/example/NaCl-abinit/ |
H A D | disp.yaml | 18 - 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 …]
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/dports/science/py-phonopy/phonopy-2.11.0/example/NaCl-wien2k/ |
H A D | disp.yaml | 18 - 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 …]
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/dports/science/phonopy/phonopy-2.11.0/example/NaCl-abinit/ |
H A D | disp.yaml | 18 - 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 …]
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/dports/science/phonopy/phonopy-2.11.0/example/NaCl-wien2k/ |
H A D | disp.yaml | 18 - 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 …]
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/dports/science/py-phonopy/phonopy-2.11.0/example/NaCl/ |
H A D | disp.yaml | 18 - 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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/dports/science/phonopy/phonopy-2.11.0/example/NaCl/ |
H A D | disp.yaml | 18 - 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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