diff --git a/src/HF/cRHF.f90 b/src/HF/cRHF.f90 index ec1a2ed..781f789 100644 --- a/src/HF/cRHF.f90 +++ b/src/HF/cRHF.f90 @@ -99,11 +99,12 @@ subroutine cRHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,r call complex_matout(nBas,nBas,c) write(*,*) "Check if c orthonormal" call complex_matout(nBas,nBas,matmul(transpose(c),matmul(S,c))) - c = matmul(c,Z) call complex_orthogonalize_matrix(nBas,matmul(transpose(c),matmul(S,c)),Z) + c = matmul(c,Z) write(*,*) "Check if c tilde orthonormal" + call complex_matout(nBas,nBas,matmul(transpose(c),matmul(S,c))) + - call complex_matout(nBas,nBas,matmul(transpose(Z),matmul(S,Z))) P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO))) ! Initialization diff --git a/src/utils/complex_orthogonalize_matrix.f90 b/src/utils/complex_orthogonalize_matrix.f90 index b5ac9ca..e5b0a3c 100644 --- a/src/utils/complex_orthogonalize_matrix.f90 +++ b/src/utils/complex_orthogonalize_matrix.f90 @@ -45,7 +45,7 @@ subroutine complex_orthogonalize_matrix(nBas,S,X) enddo call diag(nBas,Uval, D) - X = matmul(Uvec,matmul(D,conjg(transpose(Uvec)))) + X = matmul(Uvec,matmul(D,transpose(Uvec))) deallocate(Uvec,Uval,D) end subroutine