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complex diag implemented/wrapped

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Loris Burth 2025-03-04 15:05:20 +01:00
parent 6069b68bdf
commit 587f897e81
4 changed files with 13 additions and 15 deletions
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2
src/AOtoMO/complex_Hartree_matrix_AO_basis.f90
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@ -25,7 +25,7 @@ subroutine complex_Hartree_matrix_AO_basis(nBas,P,ERI,H)
do nu=1,nBas
do la=1,nBas
do mu=1,nBas
H(mu,nu) = H(mu,nu) + P(la,si)*ERI(mu,la,nu,si)
H(mu,nu) = H(mu,nu) + P(la,si)*ERI(mu,la,nu,si)
end do
end do
end do

6
src/HF/cRHF.f90
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@ -93,7 +93,7 @@ subroutine cRHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,r
! Guess coefficients and density matrix
call complex_mo_guess(nBas,nBas,guess_type,S,Hc,X,c)
P(:,:) = 2d0*matmul(c(:,1:nO),conjg(transpose(c(:,1:nO))))
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
! Initialization
n_diis = 0
@ -166,13 +166,13 @@ subroutine cRHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,r
! Diagonalize Fock matrix
Fp = matmul(conjg(transpose(X)),matmul(F,X))
Fp = matmul(transpose(X),matmul(F,X))
cp(:,:) = Fp(:,:)
call diagonalize_matrix(nBas,cp,eHF)
c = matmul(X,cp)
! Density matrix
P(:,:) = 2d0*matmul(c(:,1:nO),conjg(transpose(c(:,1:nO))))
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
! Dump results

3
src/HF/complex_core_guess.f90
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@ -28,9 +28,8 @@ subroutine complex_core_guess(nBas, nOrb, Hc, X, c)
cp(:,:) = matmul(transpose(X(:,:)), matmul(Hc(:,:), X(:,:)))
call diagonalize_complex_matrix(nOrb, cp, e)
call complex_diagonalize_matrix(nOrb, cp, e)
c(:,:) = matmul(X(:,:), cp(:,:))
write(*,*) c
deallocate(cp, e)
end subroutine

17
src/utils/wrap_lapack.f90
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@ -128,7 +128,7 @@ subroutine diagonalize_matrix(N,A,e)
end subroutine
subroutine diagonalize_complex_matrix(N,A,e)
subroutine complex_diagonalize_matrix(N,A,e)
! Diagonalize a general complex matrix
@ -143,28 +143,27 @@ subroutine diagonalize_complex_matrix(N,A,e)
! Local variables
integer :: lwork,info
integer :: sdim
double precision :: rwork(N)
logical :: bwork(N)
double precision,allocatable :: work(:)
complex*16 :: VS(N,N)
double precision :: rwork(2*N)
complex*16,allocatable :: work(:)
complex*16 :: VL(N,N)
complex*16 :: VR(N,N)
! Memory allocation
allocate(work(1))
lwork = -1
call zgees('V','N',N,A,N,sdim,e,VS,N,work,lwork,rwork,bwork,info)
call zgeev('N','V',N,A,N,e,VL,N,VR,N,work,lwork,rwork,info)
lwork = int(work(1))
deallocate(work)
allocate(work(lwork))
call zgees('V','N',N,A,N,sdim,e,VS,N,work,lwork,rwork,bwork,info)
call zgeev('N','V',N,A,N,e,VL,N,VR,N,work,lwork,rwork,info)
deallocate(work)
A = VS
A = VR
if(info /= 0) then
print*,'Problem in diagonalize_matrix (zgees)!!'