mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-22 05:02:22 +02:00
CASSCF works
This commit is contained in:
parent
5902f3231e
commit
a128c20afa
|
|
@ -55,7 +55,6 @@
|
|||
end do
|
||||
end do
|
||||
|
||||
write(6,*) ' provided integrals (PQ|xx) '
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
|
@ -116,7 +115,6 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_orb+n_act_orb,n_core_orb+n_a
|
|||
end do
|
||||
end do
|
||||
end do
|
||||
write(6,*) ' provided integrals (Px|xQ) '
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
|
@ -146,6 +144,5 @@ BEGIN_PROVIDER [real*8, bielecCI, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
|
|||
end do
|
||||
end do
|
||||
end do
|
||||
write(6,*) ' provided integrals (tu|xP) '
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -84,7 +84,6 @@
|
|||
end do
|
||||
end do
|
||||
end do
|
||||
write(6,*) ' transformed PQxx'
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
@ -176,7 +175,6 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_orb+n_act_orb,n_core_orb+
|
|||
end do
|
||||
end do
|
||||
end do
|
||||
write(6,*) ' transformed PxxQ '
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
@ -267,7 +265,6 @@ BEGIN_PROVIDER [real*8, bielecCI_no, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
|
|||
end do
|
||||
end do
|
||||
end do
|
||||
write(6,*) ' transformed tuvP '
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -12,20 +12,32 @@ subroutine run
|
|||
implicit none
|
||||
double precision :: energy_old, energy
|
||||
logical :: converged
|
||||
integer :: iteration
|
||||
converged = .False.
|
||||
|
||||
energy = 0.d0
|
||||
! do while (.not.converged)
|
||||
N_det = 1
|
||||
TOUCH N_det psi_det psi_coef
|
||||
mo_label = "MCSCF"
|
||||
iteration = 1
|
||||
do while (.not.converged)
|
||||
call run_cipsi
|
||||
|
||||
write(6,*) ' total energy = ',eone+etwo+ecore
|
||||
|
||||
call driver_optorb
|
||||
energy_old = energy
|
||||
energy = eone+etwo+ecore
|
||||
converged = dabs(energy - energy_old) < 1.d-10
|
||||
! enddo
|
||||
|
||||
call write_time(6)
|
||||
call write_int(6,iteration,'CAS-SCF iteration')
|
||||
call write_double(6,energy,'CAS-SCF energy')
|
||||
call write_double(6,energy_improvement, 'Predicted energy improvement')
|
||||
|
||||
converged = dabs(energy_improvement) < thresh_scf
|
||||
|
||||
mo_coef = NewOrbs
|
||||
call save_mos
|
||||
call map_deinit(mo_integrals_map)
|
||||
N_det = 1
|
||||
iteration += 1
|
||||
FREE mo_integrals_map mo_two_e_integrals_in_map psi_det psi_coef
|
||||
SOFT_TOUCH mo_coef N_det
|
||||
enddo
|
||||
|
||||
end
|
||||
|
|
|
|||
|
|
@ -22,7 +22,9 @@ BEGIN_PROVIDER [real*8, D0tu, (n_act_orb,n_act_orb) ]
|
|||
integer :: ierr1,ierr2
|
||||
real*8 :: cI_mu(N_states)
|
||||
|
||||
write(6,*) ' providing density matrices D0 and P0 '
|
||||
if (bavard) then
|
||||
write(6,*) ' providing density matrix D0'
|
||||
endif
|
||||
|
||||
D0tu = 0.d0
|
||||
|
||||
|
|
@ -90,7 +92,9 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
|
|||
integer(bit_kind), dimension(N_int,2) :: det_mu_ex1, det_mu_ex11, det_mu_ex12
|
||||
integer(bit_kind), dimension(N_int,2) :: det_mu_ex2, det_mu_ex21, det_mu_ex22
|
||||
|
||||
write(6,*) ' providing density matrices D0 and P0 '
|
||||
if (bavard) then
|
||||
write(6,*) ' providing density matrix P0'
|
||||
endif
|
||||
|
||||
P0tuvx = 0.d0
|
||||
|
||||
|
|
|
|||
|
|
@ -1,32 +1,3 @@
|
|||
subroutine driver_optorb
|
||||
implicit none
|
||||
integer :: i,j
|
||||
|
||||
write(6,*)
|
||||
! write(6,*) ' <0|H|0> (qp) = ',psi_energy_with_nucl_rep(1)
|
||||
write(6,*) ' energy improvement = ',energy_improvement
|
||||
! write(6,*) ' new energy = ',psi_energy_with_nucl_rep(1)+energy_improvement
|
||||
write(6,*)
|
||||
|
||||
write(6,*)
|
||||
write(6,*) ' creating new orbitals '
|
||||
do i=1,mo_num
|
||||
write(6,*) ' Orbital No ',i
|
||||
write(6,'(5F14.6)') (NewOrbs(j,i),j=1,mo_num)
|
||||
write(6,*)
|
||||
end do
|
||||
|
||||
mo_label = "Natural"
|
||||
do i=1,mo_num
|
||||
do j=1,ao_num
|
||||
mo_coef(j,i)=NewOrbs(j,i)
|
||||
end do
|
||||
end do
|
||||
call save_mos
|
||||
call map_deinit(mo_integrals_map)
|
||||
FREE mo_integrals_map mo_coef mo_two_e_integrals_in_map
|
||||
|
||||
write(6,*)
|
||||
write(6,*) ' ... all done '
|
||||
|
||||
end
|
||||
subroutine driver_optorb
|
||||
implicit none
|
||||
end
|
||||
|
|
|
|||
|
|
@ -6,7 +6,6 @@ BEGIN_PROVIDER [ integer, nMonoEx ]
|
|||
END_DOC
|
||||
implicit none
|
||||
nMonoEx=n_core_orb*n_act_orb+n_core_orb*n_virt_orb+n_act_orb*n_virt_orb
|
||||
write(6,*) ' nMonoEx = ',nMonoEx
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, excit, (2,nMonoEx)]
|
||||
|
|
@ -87,9 +86,11 @@ BEGIN_PROVIDER [real*8, gradvec, (nMonoEx)]
|
|||
norm_grad+=gradvec(indx)*gradvec(indx)
|
||||
end do
|
||||
norm_grad=sqrt(norm_grad)
|
||||
write(6,*)
|
||||
write(6,*) ' Norm of the orbital gradient (via <0|EH|0>) : ', norm_grad
|
||||
write(6,*)
|
||||
if (bavard) then
|
||||
write(6,*)
|
||||
write(6,*) ' Norm of the orbital gradient (via <0|EH|0>) : ', norm_grad
|
||||
write(6,*)
|
||||
endif
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
|
@ -118,17 +119,11 @@ subroutine calc_grad_elem(ihole,ipart,res)
|
|||
call do_signed_mono_excitation(det_mu,det_mu_ex,nu &
|
||||
,ihole,ipart,ispin,phase,ierr)
|
||||
if (ierr.eq.1) then
|
||||
! write(6,*)
|
||||
! write(6,*) ' mu = ',mu
|
||||
! call print_det(det_mu,N_int)
|
||||
! write(6,*) ' generated nu = ',nu,' for excitation ',ihole,' -> ',ipart,' ierr = ',ierr,' phase = ',phase,' ispin = ',ispin
|
||||
! call print_det(det_mu_ex,N_int)
|
||||
call i_H_psi(det_mu_ex,psi_det,psi_coef,N_int &
|
||||
,N_det,N_det,N_states,i_H_psi_array)
|
||||
do istate=1,N_states
|
||||
res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase
|
||||
end do
|
||||
! write(6,*) ' contribution = ',i_H_psi_array(1)*psi_coef(mu,1)*phase,res
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
|
|
@ -176,9 +171,11 @@ BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)]
|
|||
norm_grad+=gradvec2(indx)*gradvec2(indx)
|
||||
end do
|
||||
norm_grad=sqrt(norm_grad)
|
||||
write(6,*)
|
||||
write(6,*) ' Norm of the orbital gradient (via D, P and integrals): ', norm_grad
|
||||
write(6,*)
|
||||
if (bavard) then
|
||||
write(6,*)
|
||||
write(6,*) ' Norm of the orbital gradient (via D, P and integrals): ', norm_grad
|
||||
write(6,*)
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -14,8 +14,10 @@ BEGIN_PROVIDER [real*8, hessmat, (nMonoEx,nMonoEx)]
|
|||
character*3 :: iexc,jexc
|
||||
real*8 :: res
|
||||
|
||||
write(6,*) ' providing Hessian matrix hessmat '
|
||||
write(6,*) ' nMonoEx = ',nMonoEx
|
||||
if (bavard) then
|
||||
write(6,*) ' providing Hessian matrix hessmat '
|
||||
write(6,*) ' nMonoEx = ',nMonoEx
|
||||
endif
|
||||
|
||||
do indx=1,nMonoEx
|
||||
do jndx=1,nMonoEx
|
||||
|
|
@ -32,8 +34,6 @@ BEGIN_PROVIDER [real*8, hessmat, (nMonoEx,nMonoEx)]
|
|||
jpart=excit(2,jndx)
|
||||
jexc=excit_class(jndx)
|
||||
call calc_hess_elem(ihole,ipart,jhole,jpart,res)
|
||||
! write(6,*) ' Hessian ',ihole,'->',ipart &
|
||||
! ,' (',iexc,')',jhole,'->',jpart,' (',jexc,')',res
|
||||
hessmat(indx,jndx)=res
|
||||
hessmat(jndx,indx)=res
|
||||
end do
|
||||
|
|
@ -198,8 +198,10 @@ BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
|
|||
real*8 :: hessmat_iatb
|
||||
real*8 :: hessmat_taub
|
||||
|
||||
write(6,*) ' providing Hessian matrix hessmat2 '
|
||||
write(6,*) ' nMonoEx = ',nMonoEx
|
||||
if (bavard) then
|
||||
write(6,*) ' providing Hessian matrix hessmat2 '
|
||||
write(6,*) ' nMonoEx = ',nMonoEx
|
||||
endif
|
||||
|
||||
indx=1
|
||||
do i=1,n_core_orb
|
||||
|
|
@ -214,7 +216,6 @@ BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
|
|||
do u=ustart,n_act_orb
|
||||
hessmat2(indx,jndx)=hessmat_itju(i,t,j,u)
|
||||
hessmat2(jndx,indx)=hessmat2(indx,jndx)
|
||||
! write(6,*) ' result I :',i,t,j,u,indx,jndx,hessmat(indx,jndx),hessmat2(indx,jndx)
|
||||
jndx+=1
|
||||
end do
|
||||
end do
|
||||
|
|
@ -294,7 +295,6 @@ real*8 function hessmat_itju(i,t,j,u)
|
|||
integer :: i,t,j,u,ii,tt,uu,v,vv,x,xx,y,jj
|
||||
real*8 :: term,t2
|
||||
|
||||
! write(6,*) ' hessmat_itju ',i,t,j,u
|
||||
ii=list_core(i)
|
||||
tt=list_act(t)
|
||||
if (i.eq.j) then
|
||||
|
|
@ -340,8 +340,6 @@ real*8 function hessmat_itju(i,t,j,u)
|
|||
end do
|
||||
end do
|
||||
end do
|
||||
!!! write(6,*) ' direct diff ',i,t,j,u,term,term2
|
||||
!!! term=term2
|
||||
end if
|
||||
else
|
||||
! it/ju
|
||||
|
|
@ -382,7 +380,6 @@ real*8 function hessmat_itja(i,t,j,a)
|
|||
integer :: i,t,j,a,ii,tt,jj,aa,v,vv,x,y
|
||||
real*8 :: term
|
||||
|
||||
! write(6,*) ' hessmat_itja ',i,t,j,a
|
||||
! it/ja
|
||||
ii=list_core(i)
|
||||
tt=list_act(t)
|
||||
|
|
@ -416,7 +413,6 @@ real*8 function hessmat_itua(i,t,u,a)
|
|||
integer :: i,t,u,a,ii,tt,uu,aa,v,vv,x,xx,u3,t3,v3
|
||||
real*8 :: term
|
||||
|
||||
! write(6,*) ' hessmat_itua ',i,t,u,a
|
||||
ii=list_core(i)
|
||||
tt=list_act(t)
|
||||
t3=t+n_core_orb
|
||||
|
|
@ -457,7 +453,6 @@ real*8 function hessmat_iajb(i,a,j,b)
|
|||
implicit none
|
||||
integer :: i,a,j,b,ii,aa,jj,bb
|
||||
real*8 :: term
|
||||
! write(6,*) ' hessmat_iajb ',i,a,j,b
|
||||
|
||||
ii=list_core(i)
|
||||
aa=list_virt(a)
|
||||
|
|
@ -495,7 +490,6 @@ real*8 function hessmat_iatb(i,a,t,b)
|
|||
integer :: i,a,t,b,ii,aa,tt,bb,v,vv,x,y,v3,t3
|
||||
real*8 :: term
|
||||
|
||||
! write(6,*) ' hessmat_iatb ',i,a,t,b
|
||||
ii=list_core(i)
|
||||
aa=list_virt(a)
|
||||
tt=list_act(t)
|
||||
|
|
@ -552,7 +546,6 @@ real*8 function hessmat_taub(t,a,u,b)
|
|||
end do
|
||||
end do
|
||||
term=t1+t2+t3
|
||||
! write(6,*) ' Hess taub ',t,a,t1,t2,t3
|
||||
else
|
||||
bb=list_virt(b)
|
||||
! ta/tb b/=a
|
||||
|
|
|
|||
|
|
@ -14,10 +14,12 @@
|
|||
occnum(list_act(i))=occ_act(n_act_orb-i+1)
|
||||
end do
|
||||
|
||||
write(6,*) ' occupation numbers '
|
||||
do i=1,mo_num
|
||||
write(6,*) i,occnum(i)
|
||||
end do
|
||||
if (bavard) then
|
||||
write(6,*) ' occupation numbers '
|
||||
do i=1,mo_num
|
||||
write(6,*) i,occnum(i)
|
||||
end do
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
@ -32,14 +34,12 @@ END_PROVIDER
|
|||
|
||||
call lapack_diag(occ_act,natorbsCI,D0tu,n_act_orb,n_act_orb)
|
||||
|
||||
write(6,*) ' found occupation numbers as '
|
||||
do i=1,n_act_orb
|
||||
write(6,*) i,occ_act(i)
|
||||
end do
|
||||
|
||||
if (bavard) then
|
||||
!
|
||||
|
||||
write(6,*) ' found occupation numbers as '
|
||||
do i=1,n_act_orb
|
||||
write(6,*) i,occ_act(i)
|
||||
end do
|
||||
|
||||
integer :: nmx
|
||||
real*8 :: xmx
|
||||
do i=1,n_act_orb
|
||||
|
|
@ -152,7 +152,6 @@ BEGIN_PROVIDER [real*8, P0tuvx_no, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
|
|||
end do
|
||||
end do
|
||||
end do
|
||||
write(6,*) ' transformed P0tuvx '
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
@ -198,7 +197,6 @@ BEGIN_PROVIDER [real*8, one_ints_no, (mo_num,mo_num)]
|
|||
one_ints_no(j,list_act(p))=d(p)
|
||||
end do
|
||||
end do
|
||||
write(6,*) ' transformed one_ints '
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
|
@ -226,148 +224,5 @@ BEGIN_PROVIDER [real*8, NatOrbsFCI, (ao_num,mo_num)]
|
|||
NatOrbsFCI(j,list_act(p))=d(p)
|
||||
end do
|
||||
end do
|
||||
write(6,*) ' transformed orbitals '
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
subroutine trf_to_natorb()
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! save the diagonal somewhere, in inverse order
|
||||
! 4-index-transform the 2-particle density matrix over active orbitals
|
||||
! correct the bielectronic integrals
|
||||
! correct the monoelectronic integrals
|
||||
! put integrals on file, as well orbitals, and the density matrices
|
||||
!
|
||||
END_DOC
|
||||
integer :: i,j,k,l,t,u,p,q,pp
|
||||
real*8 :: d(n_act_orb),d1(n_act_orb),d2(n_act_orb)
|
||||
|
||||
! we recalculate total energies
|
||||
write(6,*)
|
||||
write(6,*) ' recalculating energies after the transformation '
|
||||
write(6,*)
|
||||
write(6,*)
|
||||
real*8 :: e_one_all
|
||||
real*8 :: e_two_all
|
||||
integer :: ii
|
||||
integer :: jj
|
||||
integer :: t3
|
||||
integer :: tt
|
||||
integer :: u3
|
||||
integer :: uu
|
||||
integer :: v
|
||||
integer :: v3
|
||||
integer :: vv
|
||||
integer :: x
|
||||
integer :: x3
|
||||
integer :: xx
|
||||
|
||||
e_one_all=0.D0
|
||||
e_two_all=0.D0
|
||||
do i=1,n_core_orb
|
||||
ii=list_core(i)
|
||||
e_one_all+=2.D0*one_ints_no(ii,ii)
|
||||
do j=1,n_core_orb
|
||||
jj=list_core(j)
|
||||
e_two_all+=2.D0*bielec_PQxx_no(ii,ii,j,j)-bielec_PQxx_no(ii,jj,j,i)
|
||||
end do
|
||||
do t=1,n_act_orb
|
||||
tt=list_act(t)
|
||||
t3=t+n_core_orb
|
||||
e_two_all += occnum(list_act(t)) * &
|
||||
(2.d0*bielec_PQxx_no(tt,tt,i,i) - bielec_PQxx_no(tt,ii,i,t3))
|
||||
end do
|
||||
end do
|
||||
|
||||
|
||||
|
||||
do t=1,n_act_orb
|
||||
tt=list_act(t)
|
||||
e_one_all += occnum(list_act(t))*one_ints_no(tt,tt)
|
||||
do u=1,n_act_orb
|
||||
uu=list_act(u)
|
||||
do v=1,n_act_orb
|
||||
v3=v+n_core_orb
|
||||
do x=1,n_act_orb
|
||||
x3=x+n_core_orb
|
||||
e_two_all +=P0tuvx_no(t,u,v,x)*bielec_PQxx_no(tt,uu,v3,x3)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
write(6,*) ' e_one_all = ',e_one_all
|
||||
write(6,*) ' e_two_all = ',e_two_all
|
||||
ecore =nuclear_repulsion
|
||||
ecore_bis=nuclear_repulsion
|
||||
do i=1,n_core_orb
|
||||
ii=list_core(i)
|
||||
ecore +=2.D0*one_ints_no(ii,ii)
|
||||
ecore_bis+=2.D0*one_ints_no(ii,ii)
|
||||
do j=1,n_core_orb
|
||||
jj=list_core(j)
|
||||
ecore +=2.D0*bielec_PQxx_no(ii,ii,j,j)-bielec_PQxx_no(ii,jj,j,i)
|
||||
ecore_bis+=2.D0*bielec_PxxQ_no(ii,i,j,jj)-bielec_PxxQ_no(ii,j,j,ii)
|
||||
end do
|
||||
end do
|
||||
eone =0.D0
|
||||
eone_bis=0.D0
|
||||
etwo =0.D0
|
||||
etwo_bis=0.D0
|
||||
etwo_ter=0.D0
|
||||
do t=1,n_act_orb
|
||||
tt=list_act(t)
|
||||
t3=t+n_core_orb
|
||||
eone += occnum(list_act(t))*one_ints_no(tt,tt)
|
||||
eone_bis += occnum(list_act(t))*one_ints_no(tt,tt)
|
||||
do i=1,n_core_orb
|
||||
ii=list_core(i)
|
||||
eone += occnum(list_act(t)) * &
|
||||
(2.D0*bielec_PQxx_no(tt,tt,i,i ) - bielec_PQxx_no(tt,ii,i,t3))
|
||||
eone_bis += occnum(list_act(t)) * &
|
||||
(2.D0*bielec_PxxQ_no(tt,t3,i,ii) - bielec_PxxQ_no(tt,i ,i,tt))
|
||||
end do
|
||||
do u=1,n_act_orb
|
||||
uu=list_act(u)
|
||||
u3=u+n_core_orb
|
||||
do v=1,n_act_orb
|
||||
vv=list_act(v)
|
||||
v3=v+n_core_orb
|
||||
do x=1,n_act_orb
|
||||
xx=list_act(x)
|
||||
x3=x+n_core_orb
|
||||
real*8 :: h1,h2,h3
|
||||
h1=bielec_PQxx_no(tt,uu,v3,x3)
|
||||
h2=bielec_PxxQ_no(tt,u3,v3,xx)
|
||||
h3=bielecCI_no(t,u,v,xx)
|
||||
etwo +=P0tuvx_no(t,u,v,x)*h1
|
||||
etwo_bis+=P0tuvx_no(t,u,v,x)*h2
|
||||
etwo_ter+=P0tuvx_no(t,u,v,x)*h3
|
||||
if ((abs(h1-h2).gt.1.D-14).or.(abs(h1-h3).gt.1.D-14)) then
|
||||
write(6,9901) t,u,v,x,h1,h2,h3
|
||||
9901 format('aie: ',4I4,3E20.12)
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
write(6,*) ' energy contributions '
|
||||
write(6,*) ' core energy = ',ecore,' using PQxx integrals '
|
||||
write(6,*) ' core energy (bis) = ',ecore,' using PxxQ integrals '
|
||||
write(6,*) ' 1el energy = ',eone ,' using PQxx integrals '
|
||||
write(6,*) ' 1el energy (bis) = ',eone ,' using PxxQ integrals '
|
||||
write(6,*) ' 2el energy = ',etwo ,' using PQxx integrals '
|
||||
write(6,*) ' 2el energy (bis) = ',etwo_bis,' using PxxQ integrals '
|
||||
write(6,*) ' 2el energy (ter) = ',etwo_ter,' using tuvP integrals '
|
||||
write(6,*) ' ----------------------------------------- '
|
||||
write(6,*) ' sum of all = ',eone+etwo+ecore
|
||||
write(6,*)
|
||||
SOFT_TOUCH ecore ecore_bis eone eone_bis etwo etwo_bis etwo_ter
|
||||
|
||||
end subroutine trf_to_natorb
|
||||
|
||||
|
|
|
|||
|
|
@ -51,14 +51,16 @@ END_PROVIDER
|
|||
integer :: ierr,matz,i
|
||||
real*8 :: c0
|
||||
|
||||
write(6,*) ' SXdiag : lowest 5 eigenvalues '
|
||||
write(6,*) ' 1 - ',SXeigenval(1),SXeigenvec(1,1)
|
||||
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)
|
||||
write(6,*)
|
||||
write(6,*) ' SXdiag : lowest eigenvalue = ',SXeigenval(1)
|
||||
if (bavard) then
|
||||
write(6,*) ' SXdiag : lowest 5 eigenvalues '
|
||||
write(6,*) ' 1 - ',SXeigenval(1),SXeigenvec(1,1)
|
||||
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)
|
||||
write(6,*)
|
||||
write(6,*) ' SXdiag : lowest eigenvalue = ',SXeigenval(1)
|
||||
endif
|
||||
energy_improvement = SXeigenval(1)
|
||||
|
||||
integer :: best_vector
|
||||
|
|
@ -73,16 +75,20 @@ END_PROVIDER
|
|||
end if
|
||||
end do
|
||||
|
||||
write(6,*) ' SXdiag : eigenvalue for best overlap with '
|
||||
write(6,*) ' previous orbitals = ',SXeigenval(best_vector)
|
||||
energy_improvement = SXeigenval(best_vector)
|
||||
|
||||
if (bavard) then
|
||||
write(6,*) ' SXdiag : eigenvalue for best overlap with '
|
||||
write(6,*) ' previous orbitals = ',SXeigenval(best_vector)
|
||||
write(6,*) ' weight of the 1st element ',c0
|
||||
endif
|
||||
|
||||
c0=SXeigenvec(1,best_vector)
|
||||
write(6,*) ' weight of the 1st element ',c0
|
||||
|
||||
do i=1,nMonoEx+1
|
||||
SXvector(i)=SXeigenvec(i,best_vector)/c0
|
||||
! write(6,*) ' component No ',i,' : ',SXvector(i)
|
||||
end do
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -42,8 +42,6 @@
|
|||
end do
|
||||
end do
|
||||
end do
|
||||
write(6,*) ' e_one_all = ',e_one_all
|
||||
write(6,*) ' e_two_all = ',e_two_all
|
||||
ecore =nuclear_repulsion
|
||||
ecore_bis=nuclear_repulsion
|
||||
do i=1,n_core_orb
|
||||
|
|
@ -98,24 +96,6 @@
|
|||
end do
|
||||
end do
|
||||
|
||||
write(6,*) ' energy contributions '
|
||||
write(6,*) ' core energy = ',ecore,' using PQxx integrals '
|
||||
write(6,*) ' core energy (bis) = ',ecore,' using PxxQ integrals '
|
||||
write(6,*) ' 1el energy = ',eone ,' using PQxx integrals '
|
||||
write(6,*) ' 1el energy (bis) = ',eone ,' using PxxQ integrals '
|
||||
write(6,*) ' 2el energy = ',etwo ,' using PQxx integrals '
|
||||
write(6,*) ' 2el energy (bis) = ',etwo_bis,' using PxxQ integrals '
|
||||
write(6,*) ' 2el energy (ter) = ',etwo_ter,' using tuvP integrals '
|
||||
write(6,*) ' ----------------------------------------- '
|
||||
write(6,*) ' sum of all = ',eone+etwo+ecore
|
||||
write(6,*)
|
||||
write(6,*) ' nuclear (qp) = ',nuclear_repulsion
|
||||
write(6,*) ' core energy (qp) = ',core_energy
|
||||
write(6,*) ' 1el energy (qp) = ',psi_energy_h_core(1)
|
||||
write(6,*) ' 2el energy (qp) = ',psi_energy_two_e(1)
|
||||
write(6,*) ' nuc + 1 + 2 (qp) = ',nuclear_repulsion+psi_energy_h_core(1)+psi_energy_two_e(1)
|
||||
write(6,*) ' <0|H|0> (qp) = ',psi_energy_with_nucl_rep(1)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user