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Merge branch 'master' of github.com:pfloos/quantum_package into titou

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Anthony Scemama 2017-06-02 14:58:06 +02:00
commit d56c998b2a
10 changed files with 521 additions and 51 deletions
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189
plugins/Hartree_Fock/DIIS.irp.f Normal file
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@ -0,0 +1,189 @@
begin_template
begin_provider [double precision, FPS_SPF_Matrix_AO_$alpha, (AO_num, AO_num)]
implicit none
begin_doc
! Commutator FPS - SPF
end_doc
double precision, allocatable:: scratch(:,:)
allocate( &
scratch(AO_num_align, AO_num) &
)
! Compute FP
call dgemm('N','N',AO_num,AO_num,AO_num, &
1.d0, &
Fock_Matrix_AO_$alpha,Size(Fock_Matrix_AO_$alpha,1), &
HF_Density_Matrix_AO_$alpha,Size(HF_Density_Matrix_AO_$alpha,1), &
0.d0, &
scratch,Size(scratch,1))
! Compute FPS
call dgemm('N','N',AO_num,AO_num,AO_num, &
1.d0, &
scratch,Size(scratch,1), &
AO_Overlap,Size(AO_Overlap,1), &
0.d0, &
FPS_SPF_Matrix_AO_$alpha,Size(FPS_SPF_Matrix_AO_$alpha,1))
! Compute SP
call dgemm('N','N',AO_num,AO_num,AO_num, &
1.d0, &
AO_Overlap,Size(AO_Overlap,1), &
HF_Density_Matrix_AO_$alpha,Size(HF_Density_Matrix_AO_$alpha,1), &
0.d0, &
scratch,Size(scratch,1))
! Compute FPS - SPF
call dgemm('N','N',AO_num,AO_num,AO_num, &
-1.d0, &
scratch,Size(scratch,1), &
Fock_Matrix_AO_$alpha,Size(Fock_Matrix_AO_$alpha,1), &
1.d0, &
FPS_SPF_Matrix_AO_$alpha,Size(FPS_SPF_Matrix_AO_$alpha,1))
end_provider
begin_provider [double precision, FPS_SPF_Matrix_MO_$alpha, (AO_num, mo_tot_num)]
implicit none
begin_doc
! Commutator FPS - SPF in MO basis
end_doc
call ao_to_mo(FPS_SPF_Matrix_AO_$alpha, size(FPS_SPF_Matrix_AO_$alpha,1), &
FPS_SPF_Matrix_MO_$alpha, size(FPS_SPF_Matrix_MO_$alpha,1))
end_provider
subst [alpha]
alpha ;;
beta ;;
end_template
BEGIN_PROVIDER [ double precision, eigenvalues_Fock_matrix_AO, (AO_num) ]
&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_AO, (AO_num_align,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_align,AO_num), &
work(lwork), &
Xt(AO_num,AO_num) &
)
! Calculate Xt
do i=1,AO_num
do j=1,AO_num
Xt(i,j) = X_Matrix_AO(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), &
X_Matrix_AO,size(X_Matrix_AO,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, &
X_matrix_AO,size(X_matrix_AO,1), &
scratch,size(scratch,1), &
0.d0, &
eigenvectors_Fock_matrix_AO,size(eigenvectors_Fock_matrix_AO,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, X_matrix_AO, (AO_num_align,AO_num) ]
BEGIN_DOC
! Matrix X = S^{-1/2} obtained by SVD
END_DOC
implicit none
integer :: num_linear_dependencies
integer :: LDA, LDC
double precision, allocatable :: U(:,:),Vt(:,:), D(:)
integer :: info, i, j, k
LDA = size(AO_overlap,1)
LDC = size(X_matrix_AO,1)
allocate( &
U(LDC,AO_num), &
Vt(LDA,AO_num), &
D(AO_num))
call svd( &
AO_overlap,LDA, &
U,LDC, &
D, &
Vt,LDA, &
AO_num,AO_num)
num_linear_dependencies = 0
do i=1,AO_num
print*,D(i)
if(abs(D(i)) < threshold_overlap_AO_eigenvalues) then
D(i) = 0.d0
num_linear_dependencies += 1
else
D(i) = 1.d0/sqrt(D(i))
endif
do j=1,AO_num
X_matrix_AO(j,i) = 0.d0
enddo
enddo
write(*,*) 'linear dependencies',num_linear_dependencies
! stop
do k=1,AO_num
if(D(k) /= 0.d0) then
do j=1,AO_num
do i=1,AO_num
X_matrix_AO(i,j) = X_matrix_AO(i,j) + U(i,k)*D(k)*Vt(k,j)
enddo
enddo
endif
enddo
END_PROVIDER

30
plugins/Hartree_Fock/EZFIO.cfg
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@ -1,20 +1,44 @@
[threshold_overlap_ao_eigenvalues]
type: Threshold
doc: Threshold on the magnitude of the smallest eigenvalues of the overlap matrix in the AO basis
interface: ezfio,provider,ocaml
default: 1.e-6
[max_dim_diis]
type: integer
doc: Maximum size of the DIIS extrapolation procedure
interface: ezfio,provider,ocaml
default: 15
[threshold_diis]
type: Threshold
doc: Threshold on the convergence of the DIIS error vector during a Hartree-Fock calculation
interface: ezfio,provider,ocaml
default: 1.e-6
[thresh_scf]
type: Threshold
doc: Threshold on the convergence of the Hartree Fock energy
interface: ezfio,provider,ocaml
default: 1.e-10
default: 1.e-12
[n_it_scf_max]
type: Strictly_positive_int
doc: Maximum number of SCF iterations
interface: ezfio,provider,ocaml
default: 200
default: 128
[level_shift]
type: Positive_float
doc: Energy shift on the virtual MOs to improve SCF convergence
interface: ezfio,provider,ocaml
default: 0.5
default: 0.4
[scf_algorithm]
type: character*(32)
doc: Type of SCF algorithm used. Possible choices are [ Damp | DIIS]
interface: ezfio,provider,ocaml
default: Damp
[mo_guess_type]
type: MO_guess

63
plugins/Hartree_Fock/Fock_matrix.irp.f
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@ -18,57 +18,57 @@
END_DOC
integer :: i,j,n
if (elec_alpha_num == elec_beta_num) then
Fock_matrix_mo = Fock_matrix_alpha_mo
Fock_matrix_mo = Fock_matrix_mo_alpha
else
do j=1,elec_beta_num
! F-K
do i=1,elec_beta_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
- (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
- (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
! F+K/2
do i=elec_beta_num+1,elec_alpha_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
+ 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
+ 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
! F
do i=elec_alpha_num+1, mo_tot_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
enddo
enddo
do j=elec_beta_num+1,elec_alpha_num
! F+K/2
do i=1,elec_beta_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
+ 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
+ 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
! F
do i=elec_beta_num+1,elec_alpha_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
enddo
! F-K/2
do i=elec_alpha_num+1, mo_tot_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
- 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
- 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
enddo
do j=elec_alpha_num+1, mo_tot_num
! F
do i=1,elec_beta_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
enddo
! F-K/2
do i=elec_beta_num+1,elec_alpha_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
- 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
- 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
! F+K
do i=elec_alpha_num+1,mo_tot_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) &
+ (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j)) &
+ (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
enddo
@ -81,8 +81,8 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_ao, (ao_num_align, ao_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_ao, (ao_num_align, ao_num) ]
BEGIN_PROVIDER [ double precision, Fock_matrix_ao_alpha, (ao_num_align, ao_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_ao_beta, (ao_num_align, ao_num) ]
implicit none
BEGIN_DOC
! Alpha Fock matrix in AO basis set
@ -92,8 +92,8 @@ END_PROVIDER
do j=1,ao_num
!DIR$ VECTOR ALIGNED
do i=1,ao_num
Fock_matrix_alpha_ao(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_alpha(i,j)
Fock_matrix_beta_ao (i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_beta (i,j)
Fock_matrix_ao_alpha(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_alpha(i,j)
Fock_matrix_ao_beta (i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_beta (i,j)
enddo
enddo
@ -261,12 +261,7 @@ END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_mo, (mo_tot_num_align,mo_tot_num) ]
BEGIN_PROVIDER [ double precision, Fock_matrix_mo_alpha, (mo_tot_num_align,mo_tot_num) ]
implicit none
BEGIN_DOC
! Fock matrix on the MO basis
@ -275,18 +270,18 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_mo, (mo_tot_num_align,mo_to
allocate ( T(ao_num_align,mo_tot_num) )
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
1.d0, Fock_matrix_alpha_ao,size(Fock_matrix_alpha_ao,1), &
1.d0, Fock_matrix_ao_alpha,size(Fock_matrix_ao_alpha,1), &
mo_coef, size(mo_coef,1), &
0.d0, T, ao_num_align)
call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, &
1.d0, mo_coef,size(mo_coef,1), &
T, size(T,1), &
0.d0, Fock_matrix_alpha_mo, mo_tot_num_align)
0.d0, Fock_matrix_mo_alpha, mo_tot_num_align)
deallocate(T)
END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_beta_mo, (mo_tot_num_align,mo_tot_num) ]
BEGIN_PROVIDER [ double precision, Fock_matrix_mo_beta, (mo_tot_num_align,mo_tot_num) ]
implicit none
BEGIN_DOC
! Fock matrix on the MO basis
@ -295,13 +290,13 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_beta_mo, (mo_tot_num_align,mo_tot
allocate ( T(ao_num_align,mo_tot_num) )
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
1.d0, Fock_matrix_beta_ao,size(Fock_matrix_beta_ao,1), &
1.d0, Fock_matrix_ao_beta,size(Fock_matrix_ao_beta,1), &
mo_coef, size(mo_coef,1), &
0.d0, T, ao_num_align)
call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, &
1.d0, mo_coef,size(mo_coef,1), &
T, size(T,1), &
0.d0, Fock_matrix_beta_mo, mo_tot_num_align)
0.d0, Fock_matrix_mo_beta, mo_tot_num_align)
deallocate(T)
END_PROVIDER
@ -316,8 +311,8 @@ BEGIN_PROVIDER [ double precision, HF_energy ]
do j=1,ao_num
do i=1,ao_num
HF_energy += 0.5d0 * ( &
(ao_mono_elec_integral(i,j) + Fock_matrix_alpha_ao(i,j) ) * HF_density_matrix_ao_alpha(i,j) +&
(ao_mono_elec_integral(i,j) + Fock_matrix_beta_ao (i,j) ) * HF_density_matrix_ao_beta (i,j) )
(ao_mono_elec_integral(i,j) + Fock_matrix_ao_alpha(i,j) ) * HF_density_matrix_ao_alpha(i,j) +&
(ao_mono_elec_integral(i,j) + Fock_matrix_ao_beta (i,j) ) * HF_density_matrix_ao_beta (i,j) )
enddo
enddo
@ -337,7 +332,7 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]
do j=1,ao_num
!DIR$ VECTOR ALIGNED
do i=1,ao_num_align
Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j)
Fock_matrix_ao(i,j) = Fock_matrix_ao_alpha(i,j)
enddo
enddo
else

2
plugins/Hartree_Fock/HF_density_matrix_ao.irp.f
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@ -1,4 +1,4 @@
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ]
BEGIN_PROVIDER [double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ]
implicit none
BEGIN_DOC
! S^-1 x Alpha density matrix in the AO basis x S^-1

253
plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f Normal file
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@ -0,0 +1,253 @@
subroutine Roothaan_Hall_SCF
BEGIN_DOC
! Roothaan-Hall algorithm for SCF Hartree-Fock calculation
END_DOC
implicit none
double precision :: energy_SCF,energy_SCF_previous,Delta_energy_SCF
double precision :: max_error_DIIS,max_error_DIIS_alpha,max_error_DIIS_beta
double precision, allocatable :: Fock_matrix_DIIS_alpha(:,:,:),error_matrix_DIIS_alpha(:,:,:)
double precision, allocatable :: Fock_matrix_DIIS_beta (:,:,:),error_matrix_DIIS_beta (:,:,:)
integer :: iteration_SCF,dim_DIIS,index_dim_DIIS
integer :: dim_DIIS_alpha, dim_DIIS_beta
integer :: i,j
allocate( &
Fock_matrix_DIIS_alpha(ao_num,ao_num,max_dim_DIIS), &
Fock_matrix_DIIS_beta (ao_num,ao_num,max_dim_DIIS), &
error_matrix_DIIS_alpha(ao_num,ao_num,max_dim_DIIS), &
error_matrix_DIIS_beta (ao_num,ao_num,max_dim_DIIS) &
)
call write_time(output_hartree_fock)
write(output_hartree_fock,'(A4, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================'
write(output_hartree_fock,'(A4, 1X, A16, 1X, A16, 1X, A16)') &
' N ', 'Energy ', 'Energy diff ', 'DIIS error '
write(output_hartree_fock,'(A4, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================'
! Initialize energies and density matrices
energy_SCF_previous = HF_energy
Delta_energy_SCF = 0.d0
iteration_SCF = 0
dim_DIIS_alpha = 0
dim_DIIS_beta = 0
dim_DIIS = 0
max_error_DIIS = 1.d0
!
! Start of main SCF loop
!
do while((max_error_DIIS > threshold_DIIS) .and. (iteration_SCF < n_it_SCF_max))
! Increment cycle number
iteration_SCF += 1
! Current size of the DIIS space
dim_DIIS = min(dim_DIIS+1,max_dim_DIIS)
! Store Fock and error matrices at each iteration
do j=1,ao_num
do i=1,ao_num
index_dim_DIIS = mod(dim_DIIS-1,max_dim_DIIS)+1
Fock_matrix_DIIS_alpha (i,j,index_dim_DIIS) = Fock_matrix_AO_alpha(i,j)
Fock_matrix_DIIS_beta (i,j,index_dim_DIIS) = Fock_matrix_AO_beta (i,j)
error_matrix_DIIS_alpha(i,j,index_dim_DIIS) = FPS_SPF_matrix_AO_alpha(i,j)
error_matrix_DIIS_beta (i,j,index_dim_DIIS) = FPS_SPF_matrix_AO_beta (i,j)
enddo
enddo
! Compute the extrapolated Fock matrix
dim_DIIS_alpha = dim_DIIS
call extrapolate_Fock_matrix( &
error_matrix_DIIS_alpha,Fock_matrix_DIIS_alpha, &
Fock_matrix_AO_alpha,size(Fock_matrix_AO_alpha,1), &
iteration_SCF,dim_DIIS_alpha &
)
dim_DIIS_beta = dim_DIIS
call extrapolate_Fock_matrix( &
error_matrix_DIIS_beta,Fock_matrix_DIIS_beta, &
Fock_matrix_AO_beta,size(Fock_matrix_AO_beta,1), &
iteration_SCF,dim_DIIS_beta &
)
dim_DIIS = min(dim_DIIS_alpha,dim_DIIS_beta)
touch Fock_matrix_AO_alpha Fock_matrix_AO_beta
MO_coef = eigenvectors_Fock_matrix_MO
touch MO_coef
! Calculate error vectors
max_error_DIIS_alpha = maxval(Abs(FPS_SPF_Matrix_MO_alpha))
max_error_DIIS_beta = maxval(Abs(FPS_SPF_Matrix_MO_beta ))
max_error_DIIS = max(max_error_DIIS_alpha,max_error_DIIS_beta)
! SCF energy
energy_SCF = HF_energy
Delta_Energy_SCF = energy_SCF - energy_SCF_previous
energy_SCF_previous = energy_SCF
! Print results at the end of each iteration
write(output_hartree_fock,'(I4, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, I3)') &
iteration_SCF, energy_SCF, Delta_energy_SCF, max_error_DIIS, dim_DIIS
enddo
!
! End of Main SCF loop
!
write(output_hartree_fock,'(A4, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================'
write(output_hartree_fock,*)
if(.not.no_oa_or_av_opt)then
call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label,1)
endif
call write_double(output_hartree_fock, Energy_SCF, 'Hartree-Fock energy')
call ezfio_set_hartree_fock_energy(Energy_SCF)
call write_time(output_hartree_fock)
end
subroutine extrapolate_Fock_matrix( &
error_matrix_DIIS,Fock_matrix_DIIS, &
Fock_matrix_AO_,size_Fock_matrix_AO, &
iteration_SCF,dim_DIIS &
)
BEGIN_DOC
! Compute the extrapolated Fock matrix using the DIIS procedure
END_DOC
implicit none
double precision,intent(in) :: Fock_matrix_DIIS(ao_num,ao_num,*),error_matrix_DIIS(ao_num,ao_num,*)
integer,intent(in) :: iteration_SCF, size_Fock_matrix_AO
double precision,intent(inout):: Fock_matrix_AO_(size_Fock_matrix_AO,ao_num)
integer,intent(inout) :: dim_DIIS
double precision,allocatable :: B_matrix_DIIS(:,:),X_vector_DIIS(:)
double precision,allocatable :: C_vector_DIIS(:)
double precision,allocatable :: scratch(:,:)
integer :: i,j,k,i_DIIS,j_DIIS
allocate( &
B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1), &
X_vector_DIIS(dim_DIIS+1), &
C_vector_DIIS(dim_DIIS+1), &
scratch(ao_num,ao_num) &
)
! Compute the matrices B and X
do j=1,dim_DIIS
do i=1,dim_DIIS
j_DIIS = mod(iteration_SCF-j,max_dim_DIIS)+1
i_DIIS = mod(iteration_SCF-i,max_dim_DIIS)+1
! Compute product of two errors vectors
call dgemm('N','N',ao_num,ao_num,ao_num, &
1.d0, &
error_matrix_DIIS(1,1,i_DIIS),size(error_matrix_DIIS,1), &
error_matrix_DIIS(1,1,j_DIIS),size(error_matrix_DIIS,1), &
0.d0, &
scratch,size(scratch,1))
! Compute Trace
B_matrix_DIIS(i,j) = 0.d0
do k=1,ao_num
B_matrix_DIIS(i,j) += scratch(k,k)
enddo
enddo
enddo
! Pad B matrix and build the X matrix
do i=1,dim_DIIS
B_matrix_DIIS(i,dim_DIIS+1) = -1.d0
B_matrix_DIIS(dim_DIIS+1,i) = -1.d0
C_vector_DIIS(i) = 0.d0
enddo
B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1) = 0.d0
C_vector_DIIS(dim_DIIS+1) = -1.d0
! Solve the linear system C = B.X
integer :: info
integer,allocatable :: ipiv(:)
allocate( &
ipiv(dim_DIIS+1) &
)
double precision, allocatable :: AF(:,:)
allocate (AF(dim_DIIS+1,dim_DIIS+1))
double precision :: rcond, ferr, berr
integer :: iwork(dim_DIIS+1)
call dsysvx('N','U',dim_DIIS+1,1, &
B_matrix_DIIS,size(B_matrix_DIIS,1), &
AF, size(AF,1), &
ipiv, &
C_vector_DIIS,size(C_vector_DIIS,1), &
X_vector_DIIS,size(X_vector_DIIS,1), &
rcond, &
ferr, &
berr, &
scratch,size(scratch), &
iwork, &
info &
)
if(info < 0) then
stop 'bug in DIIS'
endif
if (rcond > 1.d-8) then
! Compute extrapolated Fock matrix
Fock_matrix_AO_(:,:) = 0.d0
do k=1,dim_DIIS
do j=1,ao_num
do i=1,ao_num
Fock_matrix_AO_(i,j) += X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1)
enddo
enddo
enddo
else
write(*,*) 'Re-initialize DIIS!!'
dim_DIIS = 0
endif
! do i=1,ao_num
! do j=1,ao_num
! write(*,*) Fock_matrix_AO_(i,j)
! enddo
! enddo
end

27
plugins/Hartree_Fock/SCF.irp.f
View File

@ -13,7 +13,7 @@ end
subroutine create_guess
implicit none
BEGIN_DOC
! Create an MO guess if no MOs are present in the EZFIO directory
! Create a MO guess if no MOs are present in the EZFIO directory
END_DOC
logical :: exists
PROVIDE ezfio_filename
@ -34,21 +34,34 @@ subroutine create_guess
endif
end
ao_to_mo
subroutine run
BEGIN_DOC
! Run SCF calculation
END_DOC
use bitmasks
implicit none
BEGIN_DOC
! Run SCF calculation
END_DOC
double precision :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem
double precision :: E0
double precision :: EHF
integer :: i_it, i, j, k
E0 = HF_energy
EHF = HF_energy
mo_label = "Canonical"
call damping_SCF
! Choose SCF algorithm
if(scf_algorithm == 'damp') then
call damping_SCF
else if(scf_algorithm == 'DIIS') then
call Roothaan_Hall_SCF
else
write(*,*) 'Unrecognized SCF algorithm: '//scf_algorithm
stop 1
endif
end

1
plugins/Hartree_Fock/damping_SCF.irp.f
View File

@ -114,7 +114,6 @@ subroutine damping_SCF
mo_coef = eigenvectors_fock_matrix_mo
TOUCH mo_coef
enddo
write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') '====','================','================','================', '===='
write(output_hartree_fock,*)

2
plugins/Hartree_Fock/huckel.irp.f
View File

@ -22,7 +22,7 @@ subroutine huckel_guess
Fock_matrix_ao(i,j) = c*ao_overlap(i,j)*(ao_mono_elec_integral_diag(i) + &
ao_mono_elec_integral_diag(j))
enddo
Fock_matrix_ao(j,j) = Fock_matrix_alpha_ao(j,j)
Fock_matrix_ao(j,j) = Fock_matrix_ao_alpha(j,j)
enddo
TOUCH Fock_matrix_ao
mo_coef = eigenvectors_fock_matrix_mo

2
src/MO_Basis/mos.irp.f
View File

@ -139,8 +139,6 @@ BEGIN_PROVIDER [ double precision, mo_occ, (mo_tot_num) ]
endif
END_PROVIDER
subroutine ao_to_mo(A_ao,LDA_ao,A_mo,LDA_mo)
implicit none
BEGIN_DOC

3
src/Utils/LinearAlgebra.irp.f
View File

@ -200,7 +200,7 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
!
! LDC : leftmost dimension of C
!
! m : Coefficients matrix is MxN, ( array is (LDC,N) )
! M : Coefficients matrix is MxN, ( array is (LDC,N) )
!
END_DOC
@ -211,7 +211,6 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
double precision, allocatable :: Vt(:,:)
double precision, allocatable :: D(:)
double precision, allocatable :: S_half(:,:)
!DEC$ ATTRIBUTES ALIGN : 64 :: U, Vt, D
integer :: info, i, j, k
if (n < 2) then