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https://github.com/QuantumPackage/qp2.git
synced 2024-08-31 08:13:43 +02:00
Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf
This commit is contained in:
commit
4445ac6c60
@ -141,6 +141,10 @@ END_PROVIDER
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|||||||
n_act_orb_tmp = 0
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n_act_orb_tmp = 0
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||||||
n_virt_orb_tmp = 0
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n_virt_orb_tmp = 0
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||||||
n_del_orb_tmp = 0
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n_del_orb_tmp = 0
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||||||
|
core_bitmask = 0_bit_kind
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||||||
|
inact_bitmask = 0_bit_kind
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||||||
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act_bitmask = 0_bit_kind
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||||||
|
virt_bitmask = 0_bit_kind
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||||||
do i = 1, mo_num
|
do i = 1, mo_num
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||||||
if(mo_class(i) == 'Core')then
|
if(mo_class(i) == 'Core')then
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n_core_orb_tmp += 1
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n_core_orb_tmp += 1
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|
@ -1,6 +1,6 @@
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! -*- F90 -*-
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! -*- F90 -*-
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BEGIN_PROVIDER [logical, bavard]
|
BEGIN_PROVIDER [logical, bavard]
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bavard=.true.
|
! bavard=.true.
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! bavard=.false.
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bavard=.false.
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END_PROVIDER
|
END_PROVIDER
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|
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|
@ -4,7 +4,8 @@ program casscf
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! TODO : Put the documentation of the program here
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! TODO : Put the documentation of the program here
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END_DOC
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END_DOC
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no_vvvv_integrals = .True.
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no_vvvv_integrals = .True.
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SOFT_TOUCH no_vvvv_integrals
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pt2_max = 0.02
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SOFT_TOUCH no_vvvv_integrals pt2_max
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call run
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call run
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end
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end
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|
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@ -19,8 +20,7 @@ subroutine run
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mo_label = "MCSCF"
|
mo_label = "MCSCF"
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iteration = 1
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iteration = 1
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do while (.not.converged)
|
do while (.not.converged)
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call run_cipsi
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call run_stochastic_cipsi
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|
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energy_old = energy
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energy_old = energy
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energy = eone+etwo+ecore
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energy = eone+etwo+ecore
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|
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@ -30,14 +30,19 @@ subroutine run
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call write_double(6,energy_improvement, 'Predicted energy improvement')
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call write_double(6,energy_improvement, 'Predicted energy improvement')
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|
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converged = dabs(energy_improvement) < thresh_scf
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converged = dabs(energy_improvement) < thresh_scf
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pt2_max = dabs(energy_improvement / pt2_relative_error)
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|
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mo_coef = NewOrbs
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mo_coef = NewOrbs
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call save_mos
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call save_mos
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call map_deinit(mo_integrals_map)
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call map_deinit(mo_integrals_map)
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N_det = 1
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iteration += 1
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iteration += 1
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FREE mo_integrals_map mo_two_e_integrals_in_map psi_det psi_coef
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N_det = N_det/2
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SOFT_TOUCH mo_coef N_det
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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read_wf = .True.
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FREE mo_integrals_map mo_two_e_integrals_in_map
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SOFT_TOUCH mo_coef N_det pt2_max psi_det psi_coef
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|
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enddo
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enddo
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||||||
|
|
||||||
end
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end
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|
@ -29,7 +29,9 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
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!
|
!
|
||||||
END_DOC
|
END_DOC
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||||||
implicit none
|
implicit none
|
||||||
integer :: t,u,v,x,mu,nu,istate,ispin,jspin,ihole,ipart,jhole,jpart
|
integer :: t,u,v,x
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||||||
|
integer :: tt,uu,vv,xx
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||||||
|
integer :: mu,nu,istate,ispin,jspin,ihole,ipart,jhole,jpart
|
||||||
integer :: ierr
|
integer :: ierr
|
||||||
real*8 :: phase1,phase11,phase12,phase2,phase21,phase22
|
real*8 :: phase1,phase11,phase12,phase2,phase21,phase22
|
||||||
integer :: nu1,nu2,nu11,nu12,nu21,nu22
|
integer :: nu1,nu2,nu11,nu12,nu21,nu22
|
||||||
@ -43,125 +45,25 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
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|||||||
write(6,*) ' providing density matrix P0'
|
write(6,*) ' providing density matrix P0'
|
||||||
endif
|
endif
|
||||||
|
|
||||||
P0tuvx = 0.d0
|
P0tuvx= 0.d0
|
||||||
|
do istate=1,N_states
|
||||||
! first loop: we apply E_tu, once for D_tu, once for -P_tvvu
|
do x = 1, n_act_orb
|
||||||
do mu=1,n_det
|
xx = list_act(x)
|
||||||
call det_extract(det_mu,mu,N_int)
|
do v = 1, n_act_orb
|
||||||
do istate=1,n_states
|
vv = list_act(v)
|
||||||
cI_mu(istate)=psi_coef(mu,istate)
|
do u = 1, n_act_orb
|
||||||
end do
|
uu = list_act(u)
|
||||||
do t=1,n_act_orb
|
do t = 1, n_act_orb
|
||||||
ipart=list_act(t)
|
tt = list_act(t)
|
||||||
do u=1,n_act_orb
|
P0tuvx(t,u,v,x) = &
|
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ihole=list_act(u)
|
state_average_weight(istate) * &
|
||||||
! apply E_tu
|
( two_rdm_alpha_beta_mo (tt,uu,vv,xx,istate) + &
|
||||||
call det_copy(det_mu,det_mu_ex1,N_int)
|
two_rdm_alpha_alpha_mo(tt,uu,vv,xx,istate) + &
|
||||||
call det_copy(det_mu,det_mu_ex2,N_int)
|
two_rdm_beta_beta_mo (tt,uu,vv,xx,istate) )
|
||||||
call do_spinfree_mono_excitation(det_mu,det_mu_ex1 &
|
enddo
|
||||||
,det_mu_ex2,nu1,nu2,ihole,ipart,phase1,phase2,ierr1,ierr2)
|
enddo
|
||||||
! det_mu_ex1 is in the list
|
enddo
|
||||||
if (nu1.ne.-1) then
|
enddo
|
||||||
do istate=1,n_states
|
enddo
|
||||||
term=cI_mu(istate)*psi_coef(nu1,istate)*phase1
|
|
||||||
! and we fill P0_tvvu
|
|
||||||
do v=1,n_act_orb
|
|
||||||
P0tuvx(t,v,v,u)-=term
|
|
||||||
end do
|
|
||||||
end do
|
|
||||||
end if
|
|
||||||
! det_mu_ex2 is in the list
|
|
||||||
if (nu2.ne.-1) then
|
|
||||||
do istate=1,n_states
|
|
||||||
term=cI_mu(istate)*psi_coef(nu2,istate)*phase2
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|
||||||
do v=1,n_act_orb
|
|
||||||
P0tuvx(t,v,v,u)-=term
|
|
||||||
end do
|
|
||||||
end do
|
|
||||||
end if
|
|
||||||
end do
|
|
||||||
end do
|
|
||||||
end do
|
|
||||||
! now we do the double excitation E_tu E_vx |0>
|
|
||||||
do mu=1,n_det
|
|
||||||
call det_extract(det_mu,mu,N_int)
|
|
||||||
do istate=1,n_states
|
|
||||||
cI_mu(istate)=psi_coef(mu,istate)
|
|
||||||
end do
|
|
||||||
do v=1,n_act_orb
|
|
||||||
ipart=list_act(v)
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|
||||||
do x=1,n_act_orb
|
|
||||||
ihole=list_act(x)
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|
||||||
! apply E_vx
|
|
||||||
call det_copy(det_mu,det_mu_ex1,N_int)
|
|
||||||
call det_copy(det_mu,det_mu_ex2,N_int)
|
|
||||||
call do_spinfree_mono_excitation(det_mu,det_mu_ex1 &
|
|
||||||
,det_mu_ex2,nu1,nu2,ihole,ipart,phase1,phase2,ierr1,ierr2)
|
|
||||||
! we apply E_tu to the first resultant determinant, thus E_tu E_vx |0>
|
|
||||||
if (ierr1.eq.1) then
|
|
||||||
do t=1,n_act_orb
|
|
||||||
jpart=list_act(t)
|
|
||||||
do u=1,n_act_orb
|
|
||||||
jhole=list_act(u)
|
|
||||||
call det_copy(det_mu_ex1,det_mu_ex11,N_int)
|
|
||||||
call det_copy(det_mu_ex1,det_mu_ex12,N_int)
|
|
||||||
call do_spinfree_mono_excitation(det_mu_ex1,det_mu_ex11&
|
|
||||||
,det_mu_ex12,nu11,nu12,jhole,jpart,phase11,phase12,ierr11,ierr12)
|
|
||||||
if (nu11.ne.-1) then
|
|
||||||
do istate=1,n_states
|
|
||||||
P0tuvx(t,u,v,x)+=cI_mu(istate)*psi_coef(nu11,istate)&
|
|
||||||
*phase11*phase1
|
|
||||||
end do
|
|
||||||
end if
|
|
||||||
if (nu12.ne.-1) then
|
|
||||||
do istate=1,n_states
|
|
||||||
P0tuvx(t,u,v,x)+=cI_mu(istate)*psi_coef(nu12,istate)&
|
|
||||||
*phase12*phase1
|
|
||||||
end do
|
|
||||||
end if
|
|
||||||
end do
|
|
||||||
end do
|
|
||||||
end if
|
|
||||||
|
|
||||||
! we apply E_tu to the second resultant determinant
|
|
||||||
if (ierr2.eq.1) then
|
|
||||||
do t=1,n_act_orb
|
|
||||||
jpart=list_act(t)
|
|
||||||
do u=1,n_act_orb
|
|
||||||
jhole=list_act(u)
|
|
||||||
call det_copy(det_mu_ex2,det_mu_ex21,N_int)
|
|
||||||
call det_copy(det_mu_ex2,det_mu_ex22,N_int)
|
|
||||||
call do_spinfree_mono_excitation(det_mu_ex2,det_mu_ex21&
|
|
||||||
,det_mu_ex22,nu21,nu22,jhole,jpart,phase21,phase22,ierr21,ierr22)
|
|
||||||
if (nu21.ne.-1) then
|
|
||||||
do istate=1,n_states
|
|
||||||
P0tuvx(t,u,v,x)+=cI_mu(istate)*psi_coef(nu21,istate)&
|
|
||||||
*phase21*phase2
|
|
||||||
end do
|
|
||||||
end if
|
|
||||||
if (nu22.ne.-1) then
|
|
||||||
do istate=1,n_states
|
|
||||||
P0tuvx(t,u,v,x)+=cI_mu(istate)*psi_coef(nu22,istate)&
|
|
||||||
*phase22*phase2
|
|
||||||
end do
|
|
||||||
end if
|
|
||||||
end do
|
|
||||||
end do
|
|
||||||
end if
|
|
||||||
|
|
||||||
end do
|
|
||||||
end do
|
|
||||||
end do
|
|
||||||
|
|
||||||
! we average by just dividing by the number of states
|
|
||||||
do x=1,n_act_orb
|
|
||||||
do v=1,n_act_orb
|
|
||||||
do u=1,n_act_orb
|
|
||||||
do t=1,n_act_orb
|
|
||||||
P0tuvx(t,u,v,x)*=0.5D0/dble(N_states)
|
|
||||||
end do
|
|
||||||
end do
|
|
||||||
end do
|
|
||||||
end do
|
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
@ -25,7 +25,7 @@ BEGIN_PROVIDER [real*8, SXmatrix, (nMonoEx+1,nMonoEx+1)]
|
|||||||
end do
|
end do
|
||||||
|
|
||||||
if (bavard) then
|
if (bavard) then
|
||||||
do i=2,nMonoEx+1
|
do i=2,nMonoEx
|
||||||
write(6,*) ' diagonal of the Hessian : ',i,hessmat2(i,i)
|
write(6,*) ' diagonal of the Hessian : ',i,hessmat2(i,i)
|
||||||
end do
|
end do
|
||||||
end if
|
end if
|
||||||
@ -77,14 +77,14 @@ END_PROVIDER
|
|||||||
|
|
||||||
energy_improvement = SXeigenval(best_vector)
|
energy_improvement = SXeigenval(best_vector)
|
||||||
|
|
||||||
|
c0=SXeigenvec(1,best_vector)
|
||||||
|
|
||||||
if (bavard) then
|
if (bavard) then
|
||||||
write(6,*) ' SXdiag : eigenvalue for best overlap with '
|
write(6,*) ' SXdiag : eigenvalue for best overlap with '
|
||||||
write(6,*) ' previous orbitals = ',SXeigenval(best_vector)
|
write(6,*) ' previous orbitals = ',SXeigenval(best_vector)
|
||||||
write(6,*) ' weight of the 1st element ',c0
|
write(6,*) ' weight of the 1st element ',c0
|
||||||
endif
|
endif
|
||||||
|
|
||||||
c0=SXeigenvec(1,best_vector)
|
|
||||||
|
|
||||||
do i=1,nMonoEx+1
|
do i=1,nMonoEx+1
|
||||||
SXvector(i)=SXeigenvec(i,best_vector)/c0
|
SXvector(i)=SXeigenvec(i,best_vector)/c0
|
||||||
end do
|
end do
|
||||||
|
@ -1,30 +0,0 @@
|
|||||||
program print_two_rdm
|
|
||||||
implicit none
|
|
||||||
integer :: i,j,k,l
|
|
||||||
read_wf = .True.
|
|
||||||
TOUCH read_wf
|
|
||||||
|
|
||||||
double precision, parameter :: thr = 1.d-15
|
|
||||||
|
|
||||||
double precision :: accu,twodm
|
|
||||||
accu = 0.d0
|
|
||||||
do i=1,n_act_orb
|
|
||||||
do j=1,n_act_orb
|
|
||||||
do k=1,n_act_orb
|
|
||||||
do l=1,n_act_orb
|
|
||||||
twodm = coussin_peter_two_rdm_mo(list_act(i),list_act(j),list_act(k),list_act(l),1)
|
|
||||||
if(dabs(twodm - P0tuvx(i,j,k,l)).gt.thr)then
|
|
||||||
print*,''
|
|
||||||
print*,'sum'
|
|
||||||
write(*,'(3X,4(I2,X),3(F16.13,X))'), i, j, k, l, twodm,P0tuvx(i,j,k,l),dabs(twodm - P0tuvx(i,j,k,l))
|
|
||||||
print*,''
|
|
||||||
endif
|
|
||||||
accu += dabs(twodm - P0tuvx(i,j,k,l))
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
print*,'accu = ',accu
|
|
||||||
print*,'<accu> ',accu / dble(mo_num**4)
|
|
||||||
|
|
||||||
end
|
|
@ -13,6 +13,7 @@ subroutine run_cipsi
|
|||||||
rss = memory_of_double(N_states)*4.d0
|
rss = memory_of_double(N_states)*4.d0
|
||||||
call check_mem(rss,irp_here)
|
call check_mem(rss,irp_here)
|
||||||
|
|
||||||
|
N_iter = 1
|
||||||
allocate (pt2(N_states), zeros(N_states), rpt2(N_states), norm(N_states), variance(N_states))
|
allocate (pt2(N_states), zeros(N_states), rpt2(N_states), norm(N_states), variance(N_states))
|
||||||
|
|
||||||
double precision :: hf_energy_ref
|
double precision :: hf_energy_ref
|
||||||
|
@ -135,7 +135,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
|
|||||||
PROVIDE psi_occ_pattern_hii det_to_occ_pattern
|
PROVIDE psi_occ_pattern_hii det_to_occ_pattern
|
||||||
endif
|
endif
|
||||||
|
|
||||||
if (N_det < max(4,N_states)) then
|
if (N_det <= max(4,N_states)) then
|
||||||
pt2=0.d0
|
pt2=0.d0
|
||||||
variance=0.d0
|
variance=0.d0
|
||||||
norm=0.d0
|
norm=0.d0
|
||||||
@ -719,6 +719,15 @@ END_PROVIDER
|
|||||||
|
|
||||||
double precision :: rss
|
double precision :: rss
|
||||||
double precision, external :: memory_of_double, memory_of_int
|
double precision, external :: memory_of_double, memory_of_int
|
||||||
|
if (N_det_generators == 1) then
|
||||||
|
pt2_w = 1.d0
|
||||||
|
pt2_cw = 1.d0
|
||||||
|
pt2_W_T = 1.d0
|
||||||
|
pt2_u_0 = 1.d0
|
||||||
|
pt2_n_0 = 1
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
|
||||||
rss = memory_of_double(2*N_det_generators+1)
|
rss = memory_of_double(2*N_det_generators+1)
|
||||||
call check_mem(rss,irp_here)
|
call check_mem(rss,irp_here)
|
||||||
|
|
||||||
@ -754,7 +763,7 @@ END_PROVIDER
|
|||||||
end if
|
end if
|
||||||
pt2_n_0(1) += 1
|
pt2_n_0(1) += 1
|
||||||
if(N_det_generators - pt2_n_0(1) < pt2_minDetInFirstTeeth * pt2_N_teeth) then
|
if(N_det_generators - pt2_n_0(1) < pt2_minDetInFirstTeeth * pt2_N_teeth) then
|
||||||
stop "teeth building failed"
|
print *, "teeth building failed"
|
||||||
end if
|
end if
|
||||||
end do
|
end do
|
||||||
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
||||||
|
@ -12,6 +12,7 @@ subroutine run_stochastic_cipsi
|
|||||||
double precision, external :: memory_of_double
|
double precision, external :: memory_of_double
|
||||||
PROVIDE H_apply_buffer_allocated N_generators_bitmask
|
PROVIDE H_apply_buffer_allocated N_generators_bitmask
|
||||||
|
|
||||||
|
N_iter = 1
|
||||||
threshold_generators = 1.d0
|
threshold_generators = 1.d0
|
||||||
SOFT_TOUCH threshold_generators
|
SOFT_TOUCH threshold_generators
|
||||||
|
|
||||||
|
@ -55,6 +55,7 @@ END_PROVIDER
|
|||||||
nongen(inongen) = i
|
nongen(inongen) = i
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
|
ASSERT (m == N_det_generators)
|
||||||
|
|
||||||
psi_det_sorted_gen(:,:,:N_det_generators) = psi_det_generators(:,:,:N_det_generators)
|
psi_det_sorted_gen(:,:,:N_det_generators) = psi_det_generators(:,:,:N_det_generators)
|
||||||
psi_coef_sorted_gen(:N_det_generators, :) = psi_coef_generators(:N_det_generators, :)
|
psi_coef_sorted_gen(:N_det_generators, :) = psi_coef_generators(:N_det_generators, :)
|
||||||
|
@ -1,27 +1,3 @@
|
|||||||
BEGIN_PROVIDER [double precision, coussin_peter_two_rdm_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! coussin_peter_two_rdm_mo(i,j,k,l) = the two rdm that peter wants for his CASSCF
|
|
||||||
END_DOC
|
|
||||||
integer :: i,j,k,l, istate
|
|
||||||
do istate = 1,N_states
|
|
||||||
do l = 1, mo_num
|
|
||||||
do k = 1, mo_num
|
|
||||||
do j = 1, mo_num
|
|
||||||
do i = 1, mo_num
|
|
||||||
coussin_peter_two_rdm_mo (i,j,k,l,istate) = &
|
|
||||||
two_rdm_alpha_beta_mo (i,j,k,l,istate) + &
|
|
||||||
two_rdm_alpha_alpha_mo(i,j,k,l,istate) + &
|
|
||||||
two_rdm_beta_beta_mo (i,j,k,l,istate)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, two_rdm_alpha_beta_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
BEGIN_PROVIDER [double precision, two_rdm_alpha_beta_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||||
&BEGIN_PROVIDER [double precision, two_rdm_alpha_alpha_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
&BEGIN_PROVIDER [double precision, two_rdm_alpha_alpha_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||||
&BEGIN_PROVIDER [double precision, two_rdm_beta_beta_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
&BEGIN_PROVIDER [double precision, two_rdm_beta_beta_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||||
|
Loading…
Reference in New Issue
Block a user