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| real(kind=dp) function, public | mathlib::pswitch (x, a, b, order) |
| | Polynomial (5th degree) switching function f(a) = 1 .... f(b) = 0 with f'(a) = f"(a) = f'(b) = f"(b) = 0.
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| logical function, public | mathlib::abnormal_value (a) |
| | determines if a value is not normal (e.g. for Inf and Nan) based on IO to work also under optimization.
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| pure real(kind=dp) function, public | mathlib::angle (a, b) |
| | Calculation of the angle between the vectors a and b. The angle is returned in radians.
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| elemental real(kind=dp) function, public | mathlib::binomial (n, k) |
| | The binomial coefficient n over k for 0 <= k <= n is calculated, otherwise zero is returned.
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| elemental real(kind=dp) function, public | mathlib::binomial_gen (z, k) |
| | The generalized binomial coefficient z over k for 0 <= k <= n is calculated. (z) z*(z-1)*...*(z-k+2)*(z-k+1) ( ) = ------------------------— (k) k!
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| pure real(kind=dp) function, public | mathlib::multinomial (n, k) |
| | Calculates the multinomial coefficients.
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| pure subroutine, public | mathlib::build_rotmat (phi, a, rotmat) |
| | The rotation matrix rotmat which rotates a vector about a rotation axis defined by the vector a is build up. The rotation angle is phi (radians).
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| subroutine, public | mathlib::diamat_all (a, eigval, dac) |
| | Diagonalize the symmetric n by n matrix a using the LAPACK library. Only the upper triangle of matrix a is used. Externals (LAPACK 3.0)
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| pure real(kind=dp) function, public | mathlib::dihedral_angle (ab, bc, cd) |
| | Returns the dihedral angle, i.e. the angle between the planes defined by the vectors (-ab,bc) and (cd,-bc). The dihedral angle is returned in radians.
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| pure real(kind=dp) function, dimension(min(size(a, 1), size(a, 2))), public | mathlib::get_diag (a) |
| | Return the diagonal elements of matrix a as a vector.
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| pure real(kind=dp) function, dimension(3, 3), public | mathlib::inv_3x3 (a) |
| | Returns the inverse of the 3 x 3 matrix a.
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| subroutine, public | mathlib::invmat (a, info) |
| | returns inverse of matrix using the lapack routines DGETRF and DGETRI
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| subroutine, public | mathlib::invmat_symm (a, potrf, uplo) |
| | returns inverse of real symmetric, positive definite matrix
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| subroutine, public | mathlib::get_pseudo_inverse_svd (a, a_pinverse, rskip, determinant, sval) |
| | returns the pseudoinverse of a real, square matrix using singular value decomposition
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| subroutine, public | mathlib::get_pseudo_inverse_diag (a, a_pinverse, rskip) |
| | returns the pseudoinverse of a real, symmetric and positive definite matrix using diagonalization.
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| pure real(kind=dp) function, dimension(3), public | mathlib::reflect_vector (a, b) |
| | Reflection of the vector a through a mirror plane defined by the normal vector b. The reflected vector a is stored in a_mirror.
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| pure real(kind=dp) function, dimension(3), public | mathlib::rotate_vector (a, phi, b) |
| | Rotation of the vector a about an rotation axis defined by the vector b. The rotation angle is phi (radians). The rotated vector a is stored in a_rot.
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| subroutine, public | mathlib::symmetrize_matrix (a, option) |
| | Symmetrize the matrix a.
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| pure real(kind=dp) function, dimension(3), public | mathlib::vector_product (a, b) |
| | Calculation of the vector product c = a x b.
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| elemental integer function, public | mathlib::gcd (a, b) |
| | computes the greatest common divisor of two number
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| elemental integer function, public | mathlib::lcm (a, b) |
| | computes the least common multiplier of two numbers
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| elemental impure real(dp) function, public | mathlib::expint (n, x) |
| | computes the exponential integral En(x) = Int(exp(-x*t)/t^n,t=1..infinity) x>0, n=0,1,.. Note: Ei(-x) = -E1(x)
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| subroutine, public | mathlib::jacobi (a, d, v) |
| | Jacobi matrix diagonalization. The eigenvalues are returned in vector d and the eigenvectors are returned in matrix v in ascending order.
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| subroutine, public | mathlib::diag (n, a, d, v) |
| | Diagonalize matrix a. The eigenvalues are returned in vector d and the eigenvectors are returned in matrix v.
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| subroutine, public | mathlib::erfc_cutoff (eps, omg, r_cutoff) |
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- compute a truncation radius for the shortrange operator
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| subroutine, public | mathlib::diag_complex (matrix, eigenvectors, eigenvalues) |
| | Diagonalizes a local complex Hermitian matrix using LAPACK. Based on cp_cfm_heevd.
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| subroutine, public | mathlib::diag_antisym (matrix, evecs, evals) |
| | Helper routine for diagonalizing anti symmetric matrices.
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1.9.8