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Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf

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This commit is contained in:
Anthony Scemama 2019-06-28 01:16:12 +02:00
commit 4445ac6c60
11 changed files with 58 additions and 189 deletions
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4
src/bitmask/core_inact_act_virt.irp.f
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@ -141,6 +141,10 @@ END_PROVIDER
n_act_orb_tmp = 0
n_virt_orb_tmp = 0
n_del_orb_tmp = 0
core_bitmask = 0_bit_kind
inact_bitmask = 0_bit_kind
act_bitmask = 0_bit_kind
virt_bitmask = 0_bit_kind
do i = 1, mo_num
if(mo_class(i) == 'Core')then
n_core_orb_tmp += 1

4
src/casscf/bavard.irp.f
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@ -1,6 +1,6 @@
! -*- F90 -*-
BEGIN_PROVIDER [logical, bavard]
bavard=.true.
! bavard=.false.
! bavard=.true.
bavard=.false.
END_PROVIDER

17
src/casscf/casscf.irp.f
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@ -4,7 +4,8 @@ program casscf
! TODO : Put the documentation of the program here
END_DOC
no_vvvv_integrals = .True.
SOFT_TOUCH no_vvvv_integrals
pt2_max = 0.02
SOFT_TOUCH no_vvvv_integrals pt2_max
call run
end
@ -19,8 +20,7 @@ subroutine run
mo_label = "MCSCF"
iteration = 1
do while (.not.converged)
call run_cipsi
call run_stochastic_cipsi
energy_old = energy
energy = eone+etwo+ecore
@ -30,14 +30,19 @@ subroutine run
call write_double(6,energy_improvement, 'Predicted energy improvement')
converged = dabs(energy_improvement) < thresh_scf
pt2_max = dabs(energy_improvement / pt2_relative_error)
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
N_det = N_det/2
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
read_wf = .True.
FREE mo_integrals_map mo_two_e_integrals_in_map
SOFT_TOUCH mo_coef N_det pt2_max psi_det psi_coef
enddo
end

144
src/casscf/densities.irp.f
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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) ]
!
END_DOC
implicit none
integer :: t,u,v,x,mu,nu,istate,ispin,jspin,ihole,ipart,jhole,jpart
integer :: t,u,v,x
integer :: tt,uu,vv,xx
integer :: mu,nu,istate,ispin,jspin,ihole,ipart,jhole,jpart
integer :: ierr
real*8 :: phase1,phase11,phase12,phase2,phase21,phase22
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) ]
write(6,*) ' providing density matrix P0'
endif
P0tuvx = 0.d0
! first loop: we apply E_tu, once for D_tu, once for -P_tvvu
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 t=1,n_act_orb
ipart=list_act(t)
do u=1,n_act_orb
ihole=list_act(u)
! apply E_tu
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)
! det_mu_ex1 is in the list
if (nu1.ne.-1) then
do istate=1,n_states
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
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)
do x=1,n_act_orb
ihole=list_act(x)
! 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
P0tuvx= 0.d0
do istate=1,N_states
do x = 1, n_act_orb
xx = list_act(x)
do v = 1, n_act_orb
vv = list_act(v)
do u = 1, n_act_orb
uu = list_act(u)
do t = 1, n_act_orb
tt = list_act(t)
P0tuvx(t,u,v,x) = &
state_average_weight(istate) * &
( two_rdm_alpha_beta_mo (tt,uu,vv,xx,istate) + &
two_rdm_alpha_alpha_mo(tt,uu,vv,xx,istate) + &
two_rdm_beta_beta_mo (tt,uu,vv,xx,istate) )
enddo
enddo
enddo
enddo
enddo
END_PROVIDER

6
src/casscf/neworbs.irp.f
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@ -25,7 +25,7 @@ BEGIN_PROVIDER [real*8, SXmatrix, (nMonoEx+1,nMonoEx+1)]
end do
if (bavard) then
do i=2,nMonoEx+1
do i=2,nMonoEx
write(6,*) ' diagonal of the Hessian : ',i,hessmat2(i,i)
end do
end if
@ -77,14 +77,14 @@ END_PROVIDER
energy_improvement = SXeigenval(best_vector)
c0=SXeigenvec(1,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)
do i=1,nMonoEx+1
SXvector(i)=SXeigenvec(i,best_vector)/c0
end do

30
src/casscf/test_two_rdm.irp.f
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@ -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

1
src/cipsi/cipsi.irp.f
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@ -13,6 +13,7 @@ subroutine run_cipsi
rss = memory_of_double(N_states)*4.d0
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))
double precision :: hf_energy_ref

13
src/cipsi/pt2_stoch_routines.irp.f
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@ -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
endif
if (N_det < max(4,N_states)) then
if (N_det <= max(4,N_states)) then
pt2=0.d0
variance=0.d0
norm=0.d0
@ -719,6 +719,15 @@ END_PROVIDER
double precision :: rss
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)
call check_mem(rss,irp_here)
@ -754,7 +763,7 @@ END_PROVIDER
end if
pt2_n_0(1) += 1
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 do
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

1
src/cipsi/stochastic_cipsi.irp.f
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@ -12,6 +12,7 @@ subroutine run_stochastic_cipsi
double precision, external :: memory_of_double
PROVIDE H_apply_buffer_allocated N_generators_bitmask
N_iter = 1
threshold_generators = 1.d0
SOFT_TOUCH threshold_generators

1
src/generators_cas/generators.irp.f
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@ -55,6 +55,7 @@ END_PROVIDER
nongen(inongen) = i
endif
enddo
ASSERT (m == 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, :)

24
src/two_body_rdm/two_rdm.irp.f
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@ -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_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)]