basis_set Derived Type

private subroutine from_file(basis, basis_file, atoms, err)

@brief Apply selected basis set library to the molecule @param[inout] basis applied basis set to system @param[in] basis_file path to basis set in OQP basis set format @param[in] atoms atoms in systems (pointer to this variable will be set) @param[out] err err flag

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private subroutine append(basis, atom, atom_index, atom_number, err, newatom)

@brief Append a set of shells to the basis set @param[in] atom basis set for atom, which contains: nshells number of shells to append nprims number of primites to append nbfs number of basis functions to append ang(:) array of shells angular momentums ncontract(:) array of shells contraction degrees ex(:) array of primitive exponent coefficients cc(:) array of primitive contraction coefficients @param[in] atom_index index of added atom in molecule specification @param[in[ atom_number number/charge of added atom in molecule specification @param[in] newatom whether to add a new atom or add to the last one @param[inout] err err flag @author Vladimir Mironov @date -Sep, 2021- Initial release

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private subroutine load(basis, LU)

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private subroutine dump(basis, LU)

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private subroutine normalize_primitives(basis)

@brief Remove normalization for primitives @author Vladimir Mironov @date -Sep, 2021- Initial release

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private subroutine normalize_contracted(basis)

@brief Normalize contracted shells @author Vladimir Mironov @date -Sep, 2021- Initial release

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private subroutine set_bfnorms(basis)

@brief Initialize array of basis function normalization factors @author Vladimir Mironov @date -Sep, 2018- Initial release

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private subroutine omp_sp_reserve(basis, num_shell, num_gauss, num_bf)

@brief Allocate arrays in BASIS_SET type variable @author Vladimir Mironov @date -Sep, 2021- Initial release

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private subroutine compAOv(basis, ptxyz, naos, aov)

@brief Compute AO values in a point @param[in] basis atomic basis set @param[in] ptxyz coordinates of a point in space @param[out] naos number of significant AOs @param[out] aov AO values @author Vladimir Mironov

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private subroutine compAOvg(basis, ptxyz, naos, aov, aogx, aogy, aogz)

@brief Compute AO values and gradient in a point @param[in] basis atomic basis set @param[in] ptxyz coordinates of a point in space @param[out] naos number of significant AOs @param[out] aov AO values @param[out] aogx AO gradient, X component @param[out] aogy AO gradient, Y component @param[out] aogz AO gradient, Z component @author Vladimir Mironov

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private subroutine compAOvgg(basis, ptxyz, naos, aov, aogx, aogy, aogz, aog2xx, aog2yy, aog2zz, aog2xy, aog2yz, aog2xz)

@brief Compute AO values, and their 1st and 2nd derivatives in a point @param[in] basis atomic basis set @param[in] ptxyz coordinates of a point in space @param[out] naos number of significant AOs @param[out] aov AO values @param[out] aogx AO gradient, X component @param[out] aogy AO gradient, Y component @param[out] aogz AO gradient, Z component @param[out] aog2xx AO 2nd derivative, XX component @param[out] aog2yy AO 2nd derivative, YY component @param[out] aog2zz AO 2nd derivative, ZZ component @param[out] aog2xy AO 2nd derivative, XY component @param[out] aog2yz AO 2nd derivative, YZ component @param[out] aog2xz AO 2nd derivative, XZ component @author Vladimir Mironov

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private subroutine compAOv(basis, ptxyz, naos, aov)

@brief Compute AO values in a point @param[in] basis atomic basis set @param[in] ptxyz coordinates of a point in space @param[out] naos number of significant AOs @param[out] aov AO values @author Vladimir Mironov

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private subroutine compAOvg(basis, ptxyz, naos, aov, aogx, aogy, aogz)

@brief Compute AO values and gradient in a point @param[in] basis atomic basis set @param[in] ptxyz coordinates of a point in space @param[out] naos number of significant AOs @param[out] aov AO values @param[out] aogx AO gradient, X component @param[out] aogy AO gradient, Y component @param[out] aogz AO gradient, Z component @author Vladimir Mironov

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private subroutine compAOvgg(basis, ptxyz, naos, aov, aogx, aogy, aogz, aog2xx, aog2yy, aog2zz, aog2xy, aog2yz, aog2xz)

@brief Compute AO values, and their 1st and 2nd derivatives in a point @param[in] basis atomic basis set @param[in] ptxyz coordinates of a point in space @param[out] naos number of significant AOs @param[out] aov AO values @param[out] aogx AO gradient, X component @param[out] aogy AO gradient, Y component @param[out] aogz AO gradient, Z component @param[out] aog2xx AO 2nd derivative, XX component @param[out] aog2yy AO 2nd derivative, YY component @param[out] aog2zz AO 2nd derivative, ZZ component @param[out] aog2xy AO 2nd derivative, XY component @param[out] aog2yz AO 2nd derivative, YZ component @param[out] aog2xz AO 2nd derivative, XZ component @author Vladimir Mironov

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private subroutine init_shell_centers(basis)

@brief Initialize array of shell centers used in electronic integral code

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private subroutine comp_basis_mxdists(basis, mLogTol)

@brief Compute maximum extent of basis set primitives up to a given tolerance. @details Find the largest root of the eqn.: rn * exp(-a*r2) = tol, and fill prim_mx_dist2 array with correspoinding r2 values For n==0 (S shells) the solution is trivial. For n>0 (P,D,F... shells) the equivalent equation is used: ln(q)/2 - a*q/n - ln(tol)/n == 0, where q = r2 The solution of this equation is: q = -n/(2a) * W_{-1} (-(2a/n)tol(2/n)) where W_{k} (x) - k-th branch of Lambert W function Assuming that a << 0.5tol(-2/n), W_{-1} (x) can be approximated: W_{-1} (-x) = log(x) - log(-log(x)) The assumption holds for reasonable basis sets. Next, the approximated result is then refined by making 1-2 Newton-Raphson steps. The error of this approximation is (much) less than 10(-4) Bohr2 for typical cases: a < 10^6, n = (1 to 3) (P to F shells), tol = 10(-10) a < 10^3, n = (4 to 6) (G to I shells), tol = 10**(-10) @param[in] basis basis set variable @param[in] mlogtol -ln(tol) value @author Vladimir Mironov

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private subroutine basis_broadcast(basis, comm, usempi)

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private function bf_label(basis, bf) result(label)

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Return Value character(len=8)

private function bf_to_shell(basis, bf) result(res)

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Return Value integer