A Module For Solving Quantum Chemistry Systems using Purification.
Compute the density matrix from a Hamiltonian using the PM method.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(Matrix_ps), | intent(in) | :: | Hamiltonian | The matrix to compute the corresponding density from. |
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| type(Matrix_ps), | intent(in) | :: | InverseSquareRoot | The inverse square root of the overlap matrix. |
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| integer, | intent(in) | :: | nel | The number of electrons. |
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| type(Matrix_ps), | intent(inout) | :: | Density | The density matrix computed by this routine. |
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| real(kind=NTREAL), | intent(out), | optional | :: | energy_value_out | The energy of the system (optional). |
|
| real(kind=NTREAL), | intent(out), | optional | :: | chemical_potential_out | The chemical potential (optional). |
|
| type(SolverParameters_t), | intent(in), | optional | :: | solver_parameters_in | Parameters for the solver (optional). |
Compute the density matrix from a Hamiltonian using the TRS2 method.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(Matrix_ps), | intent(in) | :: | Hamiltonian | The matrix to compute the corresponding density from |
||
| type(Matrix_ps), | intent(in) | :: | InverseSquareRoot | The inverse square root of the overlap matrix. |
||
| integer, | intent(in) | :: | nel | The number of electrons. |
||
| type(Matrix_ps), | intent(inout) | :: | Density | The density matrix computed by this routine. |
||
| real(kind=NTREAL), | intent(out), | optional | :: | energy_value_out | The energy of the system (optional). |
|
| real(kind=NTREAL), | intent(out), | optional | :: | chemical_potential_out | The chemical potential (optional). |
|
| type(SolverParameters_t), | intent(in), | optional | :: | solver_parameters_in | Parameters for the solver (optional). |
Compute the density matrix from a Hamiltonian using the TRS4 method.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(Matrix_ps), | intent(in) | :: | Hamiltonian | The matrix to compute the corresponding density from. |
||
| type(Matrix_ps), | intent(in) | :: | InverseSquareRoot | The inverse square root of the overlap matrix. |
||
| integer, | intent(in) | :: | nel | The number of electrons. |
||
| type(Matrix_ps), | intent(inout) | :: | Density | The density matrix computed by this routine. |
||
| real(kind=NTREAL), | intent(out), | optional | :: | energy_value_out | The energy of the system (optional). |
|
| real(kind=NTREAL), | intent(out), | optional | :: | chemical_potential_out | The chemical potential (optional). |
|
| type(SolverParameters_t), | intent(in), | optional | :: | solver_parameters_in | Parameters for the solver (optional). |
Compute the density matrix from a Hamiltonian using the HPCP method.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(Matrix_ps), | intent(in) | :: | Hamiltonian | The matrix to compute the corresponding density from. |
||
| type(Matrix_ps), | intent(in) | :: | InverseSquareRoot | The inverse square root of the overlap matrix. |
||
| integer, | intent(in) | :: | nel | The number of electrons. |
||
| type(Matrix_ps), | intent(inout) | :: | Density | The density matrix computed by this routine. |
||
| real(kind=NTREAL), | intent(out), | optional | :: | energy_value_out | The energy of the system (optional). |
|
| real(kind=NTREAL), | intent(out), | optional | :: | chemical_potential_out | The chemical potential (optional). |
|
| type(SolverParameters_t), | intent(in), | optional | :: | solver_parameters_in | Parameters for the solver (optional). |
Compute the density matrix of a system using the eigendecomposition.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(Matrix_ps), | intent(in) | :: | Hamiltonian | The matrix to compute the corresponding density from. |
||
| type(Matrix_ps), | intent(in) | :: | InverseSquareRoot | The inverse square root of the overlap matrix. |
||
| integer, | intent(in) | :: | nel | The number of electrons. |
||
| type(Matrix_ps), | intent(inout) | :: | Density | The density matrix computed by this routine. |
||
| real(kind=NTREAL), | intent(out), | optional | :: | energy_value_out | The energy of the system (optional). |
|
| real(kind=NTREAL), | intent(out), | optional | :: | chemical_potential_out | The chemical potential (optional). |
|
| type(SolverParameters_t), | intent(in), | optional | :: | solver_parameters_in | Parameters for the solver (optional). |
Compute the energy-weighted density matrix.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(Matrix_ps), | intent(in) | :: | Hamiltonian | The matrix to compute from. |
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| type(Matrix_ps), | intent(in) | :: | Density | The density matrix. |
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| type(Matrix_ps), | intent(inout) | :: | EnergyDensity | The energy-weighted density matrix. |
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| real(kind=NTREAL), | intent(in), | optional | :: | threshold_in | Threshold for flushing small values (default = 0). |