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| subroutine | hybrids::create_geminals_corresponding_to_bonds (system, system_copies, geminals) |
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| subroutine | hybrids::construct_hybrids_from_geometry (system, system_copies) |
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| subroutine | hybrids::getjacobianglesfromhybridizationmatrix (hybmat, angles) |
| | Calculates Jacobi hybridization angles based on the given SO(4) matrtix mat. More...
|
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| subroutine | hybrids::gethybridizationmatrixfromjacobiangles (JacobiAngles, hybridizationMatrix) |
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| subroutine | hybrids::getfirstderivativeofhybridizationmatrix (numberOfAngle, JacobiAngles, dHybridizationMatrix) |
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| subroutine | hybrids::getsecondderivativeofhybridizationmatrix (num1, num2, JacobiAngles, ddHybridizationMatrix) |
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| subroutine | hybrids::set_hybridization_angles (someParticle) |
| | Sets the hybridization angles of the atom from the hybrid coefficients attached to it. If the determinant of the hybridization matrix is negative, rotates the order of hybrids in its list, which changes the sign. More...
|
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| type(hybridization_angles) function, pointer | hybrids::getparticlehybridizationangles (someParticle) |
| | Returns the hybridization angles from the particle's attribute list. More...
|
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| subroutine | hybrids::update_hybrids_from_angles (someParticle) |
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| type(hybridization_quaternions) function | hybrids::hybridization_quaternions_from_angles (ang) |
| | Calculates hybridization quaternions corresponding to Jacobi angles for an SO(4) rotation. More...
|
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| real function, dimension(6) | hybrids::hybridization_angles_from_quaternions (quats) |
| | Calculates SO(4) Jacobi angles from the hybridization quaternions. More...
|
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| real function, dimension(4, 4) | hybrids::hybridization_matrix_from_quaternions (quats) |
| | Calculates hybridization matrix based on the hybridization quaternions. More...
|
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| type(hybridization_quaternions) function | hybrids::hybridization_quatertions_from_matrix (mat) |
| | Calculates hybridization quaternions corresponding to given SO(4) rotation matrix. More...
|
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| type(hybridization_angles) function, pointer | hybrids::hybridization_angles_from_polymorphic (x) |
| |
1.9.2