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added the possibility to diagonalize the SXmatrix with Davidson

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This commit is contained in:
Emmanuel Giner 2021-07-02 17:46:24 +02:00
parent 98c3948d6a
commit 08b3f247f0
7 changed files with 126 additions and 33 deletions
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6
devel/casscf/EZFIO.cfg
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@ -29,6 +29,12 @@ doc: If |true|, only the DIAGONAL part of the hessian is retained for the CASSCF
interface: ezfio,provider,ocaml
default: False
[hess_cv_cv]
type: logical
doc: If |true|, the core-virtual - core-virtual part of the hessian is computed
interface: ezfio,provider,ocaml
default: True
[level_shift_casscf]
type: Positive_float

1
devel/casscf/NEED
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@ -2,3 +2,4 @@ cipsi
selectors_full
generators_cas
two_body_rdm
dav_general_mat

15
devel/casscf/casscf.irp.f
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@ -6,8 +6,10 @@ program casscf
call reorder_orbitals_for_casscf
no_vvvv_integrals = .True.
touch no_vvvv_integrals
pt2_max = 0.02
pt2_max = 0.005
SOFT_TOUCH pt2_max
n_det_max_full = 500
touch n_det_max_full
call run_stochastic_cipsi
call run
end
@ -31,10 +33,13 @@ subroutine run
energy = eone+etwo+ecore
call write_time(6)
call write_int(6,iteration,'CAS-SCF iteration')
call write_double(6,energy,'CAS-SCF energy')
call write_double(6,norm_grad_vec2,'Norm of gradients')
call write_double(6,energy_improvement, 'Predicted energy improvement')
call write_int(6,iteration,'CAS-SCF iteration = ')
call write_double(6,energy,'CAS-SCF energy = ')
call write_double(6,norm_grad_vec2,'Norm of gradients = ')
call write_double(6,norm_grad_vec2_tab(1), ' Core-active gradients = ')
call write_double(6,norm_grad_vec2_tab(2), ' Core-virtual gradients = ')
call write_double(6,norm_grad_vec2_tab(3), ' Active-virtual gradients = ')
call write_double(6,energy_improvement, 'Predicted energy improvement = ')
converged = dabs(energy_improvement) < thresh_scf
pt2_max = dabs(energy_improvement / pt2_relative_error)

44
devel/casscf/dav_sx_mat.irp.f Normal file
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@ -0,0 +1,44 @@
subroutine davidson_diag_sx_mat(N_st, u_in, energies)
implicit none
integer, intent(in) :: N_st
double precision, intent(out) :: u_in(nMonoEx+1,n_states_diag), energies(N_st)
integer :: i,j,N_st_tmp, dim_in, sze, N_st_diag_in
integer, allocatable :: list_guess(:)
double precision, allocatable :: H_jj(:)
logical :: converged
N_st_diag_in = n_states_diag
provide SXmatrix
sze = nMonoEx+1
dim_in = sze
allocate(H_jj(sze), list_guess(sze))
H_jj(1) = 0.d0
N_st_tmp = 1
list_guess(1) = 1
do j = 2, nMonoEx+1
H_jj(j) = SXmatrix(j,j)
if(H_jj(j).lt.0.d0)then
list_guess(N_st_tmp) = j
N_st_tmp += 1
endif
enddo
if(N_st_tmp .ne. N_st)then
print*,'Pb in davidson_diag_sx_mat'
print*,'N_st_tmp .ne. N_st'
print*,N_st_tmp, N_st
stop
endif
print*,'Number of possibly interesting states = ',N_st
print*,'Corresponding diagonal elements of the SX matrix '
u_in = 0.d0
do i = 1, N_st
j = list_guess(i)
print*,'i,j',i,j
print*,'SX(i,i) = ',H_jj(j)
u_in(j,i) = 1.d0
enddo
call davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,SXmatrix)
print*,'energies = ',energies
end

8
devel/casscf/gradient.irp.f
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@ -95,6 +95,7 @@ END_PROVIDER
BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)]
&BEGIN_PROVIDER [real*8, norm_grad_vec2]
&BEGIN_PROVIDER [real*8, norm_grad_vec2_tab, (3)]
BEGIN_DOC
! calculate the orbital gradient <Psi| H E_pq |Psi> from density
! matrices and integrals; Siegbahn et al, Phys Scr 1980
@ -105,10 +106,12 @@ END_PROVIDER
real*8 :: gradvec_it,gradvec_ia,gradvec_ta
indx=0
norm_grad_vec2_tab = 0.d0
do i=1,n_core_inact_orb
do t=1,n_act_orb
indx+=1
gradvec2(indx)=gradvec_it(i,t)
norm_grad_vec2_tab(1) += gradvec2(indx)*gradvec2(indx)
end do
end do
@ -116,6 +119,7 @@ END_PROVIDER
do a=1,n_virt_orb
indx+=1
gradvec2(indx)=gradvec_ia(i,a)
norm_grad_vec2_tab(2) += gradvec2(indx)*gradvec2(indx)
end do
end do
@ -123,6 +127,7 @@ END_PROVIDER
do a=1,n_virt_orb
indx+=1
gradvec2(indx)=gradvec_ta(t,a)
norm_grad_vec2_tab(3) += gradvec2(indx)*gradvec2(indx)
end do
end do
@ -130,6 +135,9 @@ END_PROVIDER
do indx=1,nMonoEx
norm_grad_vec2+=gradvec2(indx)*gradvec2(indx)
end do
do i = 1, 3
norm_grad_vec2_tab(i) = dsqrt(norm_grad_vec2_tab(i))
enddo
norm_grad_vec2=sqrt(norm_grad_vec2)
if(bavard)then
write(6,*)

42
devel/casscf/hessian.irp.f
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@ -453,34 +453,36 @@ BEGIN_PROVIDER [double precision, hessmat, (nMonoEx,nMonoEx)]
!$OMP END DO NOWAIT
!$OMP END PARALLEL
if(hess_cv_cv)then
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(hessmat,n_c_v_prov,list_idx_c_v,n_core_inact_orb,n_virt_orb,mat_idx_c_v) &
!$OMP PRIVATE(indx_tmp,indx,i,a,j,b,bstart,jndx)
!$OMP DO
!!!! < Core-VIRTUAL | H |Core-VIRTUAL >
! Core-VIRTUAL excitations
do indx_tmp = 1, n_c_v_prov
indx = list_idx_c_v(1,indx_tmp)
i = list_idx_c_v(2,indx_tmp)
a = list_idx_c_v(3,indx_tmp)
!$OMP DO
!!!!! < Core-VIRTUAL | H |Core-VIRTUAL >
! Core-VIRTUAL excitations
do j = 1, n_core_inact_orb
if (i.eq.j) then
bstart=a
else
bstart=1
end if
do b=bstart,n_virt_orb
jndx = mat_idx_c_v(j,b)
hessmat(jndx,indx) = hessmat_iajb(i,a,j,b)
hessmat(indx,jndx) = hessmat(jndx,indx)
do indx_tmp = 1, n_c_v_prov
indx = list_idx_c_v(1,indx_tmp)
i = list_idx_c_v(2,indx_tmp)
a = list_idx_c_v(3,indx_tmp)
! Core-VIRTUAL excitations
do j = 1, n_core_inact_orb
if (i.eq.j) then
bstart=a
else
bstart=1
end if
do b=bstart,n_virt_orb
jndx = mat_idx_c_v(j,b)
hessmat(jndx,indx) = hessmat_iajb(i,a,j,b)
hessmat(indx,jndx) = hessmat(jndx,indx)
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP END PARALLEL
endif
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(hessmat,n_c_v_prov,n_a_v_prov,list_idx_c_v,list_idx_a_v) &

43
devel/casscf/neworbs.irp.f
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@ -1,4 +1,5 @@
BEGIN_PROVIDER [real*8, SXmatrix, (nMonoEx+1,nMonoEx+1)]
BEGIN_PROVIDER [real*8, SXmatrix, (nMonoEx+1,nMonoEx+1)]
&BEGIN_PROVIDER [integer, n_guess_sx_mat ]
implicit none
BEGIN_DOC
! Single-excitation matrix
@ -32,13 +33,18 @@ BEGIN_PROVIDER [real*8, SXmatrix, (nMonoEx+1,nMonoEx+1)]
do i = 1, nMonoEx
SXmatrix(i+1,i+1) += level_shift_casscf
enddo
n_guess_sx_mat = 1
do i = 1, nMonoEx
if(SXmatrix(i+1,i+1).lt.0.d0 )then
n_guess_sx_mat += 1
endif
enddo
if (bavard) then
do i=2,nMonoEx
write(6,*) ' diagonal of the Hessian : ',i,hessmat(i,i)
end do
end if
END_PROVIDER
BEGIN_PROVIDER [real*8, SXeigenvec, (nMonoEx+1,nMonoEx+1)]
@ -47,19 +53,40 @@ END_PROVIDER
BEGIN_DOC
! Eigenvectors/eigenvalues of the single-excitation matrix
END_DOC
call lapack_diag(SXeigenval,SXeigenvec,SXmatrix,nMonoEx+1,nMonoEx+1)
if(nMonoEx+1.gt.n_det_max_full)then
! if(bavard)then
print*,'Using the Davidson algorithm to diagonalize the SXmatrix'
! endif
double precision, allocatable :: u_in(:,:),energies(:)
allocate(u_in(nMonoEx+1,n_states_diag),energies(n_guess_sx_mat))
call davidson_diag_sx_mat(n_guess_sx_mat, u_in, energies)
integer :: i,j
SXeigenvec = 0.d0
SXeigenval = 0.d0
do i = 1, n_guess_sx_mat
SXeigenval(i) = energies(i)
do j = 1, nMonoEx+1
SXeigenvec(j,i) = u_in(j,i)
enddo
enddo
else
! if(bavard)then
print*,'Diagonalize the SXmatrix with Jacobi'
! endif
call lapack_diag(SXeigenval,SXeigenvec,SXmatrix,nMonoEx+1,nMonoEx+1)
endif
if (bavard) then
write(6,*) ' SXdiag : lowest 5 eigenvalues '
write(6,*) ' SXdiag : lowest eigenvalues '
write(6,*) ' 1 - ',SXeigenval(1),SXeigenvec(1,1)
if(nmonoex.gt.0)then
if(n_guess_sx_mat.gt.0)then
write(6,*) ' 2 - ',SXeigenval(2),SXeigenvec(1,2)
write(6,*) ' 3 - ',SXeigenval(3),SXeigenvec(1,3)
write(6,*) ' 4 - ',SXeigenval(4),SXeigenvec(1,4)
write(6,*) ' 5 - ',SXeigenval(5),SXeigenvec(1,5)
endif
endif
write(6,*)
write(6,*) ' SXdiag : lowest eigenvalue = ',SXeigenval(1)
endif
END_PROVIDER
BEGIN_PROVIDER [real*8, energy_improvement]
@ -82,8 +109,8 @@ END_PROVIDER
best_vector_ovrlp_casscf = -1000
do i=1,nMonoEx+1
if (SXeigenval(i).lt.0.D0) then
if (abs(SXeigenvec(1,i)).gt.best_overlap_casscf) then
best_overlap_casscf=abs(SXeigenvec(1,i))
if (dabs(SXeigenvec(1,i)).gt.best_overlap_casscf) then
best_overlap_casscf=dabs(SXeigenvec(1,i))
best_vector_ovrlp_casscf = i
end if
end if