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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-13 14:34:30 +02:00
qp2/src/scf_utils/diis.irp.f
2019-01-25 11:39:31 +01:00

140 lines
4.8 KiB
Fortran

BEGIN_PROVIDER [ double precision, threshold_DIIS_nonzero ]
implicit none
BEGIN_DOC
! If threshold_DIIS is zero, choose sqrt(thresh_scf)
END_DOC
if (threshold_DIIS == 0.d0) then
threshold_DIIS_nonzero = dsqrt(thresh_scf)
else
threshold_DIIS_nonzero = threshold_DIIS
endif
ASSERT (threshold_DIIS_nonzero >= 0.d0)
END_PROVIDER
BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_AO, (AO_num, AO_num)]
implicit none
BEGIN_DOC
! Commutator FPS - SPF
END_DOC
double precision, allocatable :: scratch(:,:)
allocate( &
scratch(AO_num, AO_num) &
)
! Compute FP
call dgemm('N','N',AO_num,AO_num,AO_num, &
1.d0, &
Fock_Matrix_AO,Size(Fock_Matrix_AO,1), &
SCF_Density_Matrix_AO,Size(SCF_Density_Matrix_AO,1), &
0.d0, &
scratch,Size(scratch,1))
! Compute FPS
call dgemm('N','N',AO_num,AO_num,AO_num, &
1.d0, &
scratch,Size(scratch,1), &
AO_Overlap,Size(AO_Overlap,1), &
0.d0, &
FPS_SPF_Matrix_AO,Size(FPS_SPF_Matrix_AO,1))
! Compute SP
call dgemm('N','N',AO_num,AO_num,AO_num, &
1.d0, &
AO_Overlap,Size(AO_Overlap,1), &
SCF_Density_Matrix_AO,Size(SCF_Density_Matrix_AO,1), &
0.d0, &
scratch,Size(scratch,1))
! Compute FPS - SPF
call dgemm('N','N',AO_num,AO_num,AO_num, &
-1.d0, &
scratch,Size(scratch,1), &
Fock_Matrix_AO,Size(Fock_Matrix_AO,1), &
1.d0, &
FPS_SPF_Matrix_AO,Size(FPS_SPF_Matrix_AO,1))
END_PROVIDER
BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_MO, (mo_num, mo_num)]
implicit none
begin_doc
! Commutator FPS - SPF in MO basis
end_doc
call ao_to_mo(FPS_SPF_Matrix_AO, size(FPS_SPF_Matrix_AO,1), &
FPS_SPF_Matrix_MO, size(FPS_SPF_Matrix_MO,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, eigenvalues_Fock_matrix_AO, (AO_num) ]
&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_AO, (AO_num,AO_num) ]
BEGIN_DOC
! Eigenvalues and eigenvectors of the Fock matrix over the AO basis
END_DOC
implicit none
double precision, allocatable :: scratch(:,:),work(:),Xt(:,:)
integer :: lwork,info
integer :: i,j
lwork = 3*AO_num - 1
allocate( &
scratch(AO_num,AO_num), &
work(lwork), &
Xt(AO_num,AO_num) &
)
! Calculate Xt
do i=1,AO_num
do j=1,AO_num
Xt(i,j) = S_half_inv(j,i)
enddo
enddo
! Calculate Fock matrix in orthogonal basis: F' = Xt.F.X
call dgemm('N','N',AO_num,AO_num,AO_num, &
1.d0, &
Fock_matrix_AO,size(Fock_matrix_AO,1), &
S_half_inv,size(S_half_inv,1), &
0.d0, &
eigenvectors_Fock_matrix_AO,size(eigenvectors_Fock_matrix_AO,1))
call dgemm('N','N',AO_num,AO_num,AO_num, &
1.d0, &
Xt,size(Xt,1), &
eigenvectors_Fock_matrix_AO,size(eigenvectors_Fock_matrix_AO,1), &
0.d0, &
scratch,size(scratch,1))
! Diagonalize F' to obtain eigenvectors in orthogonal basis C' and eigenvalues
call dsyev('V','U',AO_num, &
scratch,size(scratch,1), &
eigenvalues_Fock_matrix_AO, &
work,lwork,info)
if(info /= 0) then
print *, irp_here//' failed : ', info
stop 1
endif
! Back-transform eigenvectors: C =X.C'
call dgemm('N','N',AO_num,AO_num,AO_num, &
1.d0, &
S_half_inv,size(S_half_inv,1), &
scratch,size(scratch,1), &
0.d0, &
eigenvectors_Fock_matrix_AO,size(eigenvectors_Fock_matrix_AO,1))
END_PROVIDER