LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-23 04:43:53 +01:00
Code Releases Activity

move exchange

Browse Source
This commit is contained in:
Pierre-Francois Loos 2023-07-20 21:54:09 +02:00
parent 5f0fad74d4
commit 4e7cb25352
1 changed files with 0 additions and 26 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

26
src/GW/exchange_matrix_MO_basis.f90
View File

@ -1,26 +0,0 @@
subroutine exchange_matrix_MO_basis(nBas,c,P,G,K)
! Compute exchange matrix in the MO basis
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas
double precision,intent(in) :: c(nBas,nBas),P(nBas,nBas)
double precision,intent(in) :: G(nBas,nBas,nBas,nBas)
! Output variables
double precision,intent(out) :: K(nBas,nBas)
! Compute Hartree Hamiltonian in the AO basis
call exchange_matrix_AO_basis(nBas,P,G,K)
! Transform Coulomb matrix in the MO basis
K = matmul(transpose(c),matmul(K,c))
end subroutine exchange_matrix_MO_basis