| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp) | :: | dE1 | ||||
| real(kind=dp) | :: | dE2 | ||||
| real(kind=dp) | :: | dU | ||||
| real(kind=dp) | :: | dE |
subroutine getMP2E(dE1, dE2, dU, dE) != Get the MP2 energy contribution for an excitation 1->2 != In: != dE1 energy of reference determinant. != dE2 energy of excited determinant. != dU Cross term of Hamiltonian matrix, < 1 | H | 2 >. != Out: != dE = |< 1 | H | 2 >|^2 / (dE2 - dE1) != contribution to the MP2 energy. use constants, only: dp implicit none real(dp) dE1, dE2 HElement_t(dp) dU, dE dE = abs(dU)**2 / (dE1 - dE2) end subroutine getMP2E