@brief Compute derivative XC contribution to the TD-DFT KS-like matrices @param[in] basis basis set @param[in] wf density matrix/orbitals @param[inout] fx fock-like matrices @param[inout] dx densities @param[in] nMtx number of density/Fock-like matrices @param[in] threshold tolerance @param[in] isGGA .TRUE. if GGA/mGGA functional used @param[in] infos OQP metadata @author Vladimir Mironov
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(basis_set) | :: | basis | ||||
type(dft_grid_t), | intent(in), | target | :: | molGrid | ||
real(kind=fp), | intent(out) | :: | dedft(:,:) | |||
real(kind=fp), | intent(inout), | contiguous, target | :: | da(:,:) | ||
real(kind=fp), | intent(inout), | contiguous, target | :: | db(:,:) | ||
real(kind=fp), | intent(inout), | target | :: | pa(:,:,:) | ||
real(kind=fp), | intent(inout), | target | :: | pb(:,:,:) | ||
real(kind=fp), | intent(inout), | optional, | target | :: | xa(:,:,:) | |
real(kind=fp), | intent(inout), | optional, | target | :: | xb(:,:,:) | |
integer, | intent(in) | :: | nMtx | |||
real(kind=fp), | intent(in) | :: | threshold | |||
type(information), | intent(in), | target | :: | infos |