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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
This commit is contained in:
commit
04113adbdc
3
src/casscf_tc_bi/NEED
Normal file
3
src/casscf_tc_bi/NEED
Normal file
|
|
@ -0,0 +1,3 @@
|
|||
determinants
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tc_bi_ortho
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fci_tc_bi
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125
src/casscf_tc_bi/det_manip.irp.f
Normal file
125
src/casscf_tc_bi/det_manip.irp.f
Normal file
|
|
@ -0,0 +1,125 @@
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|||
use bitmasks
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||||
|
||||
subroutine do_signed_mono_excitation(key1,key2,nu,ihole,ipart, &
|
||||
ispin,phase,ierr)
|
||||
BEGIN_DOC
|
||||
! we create the mono-excitation, and determine, if possible,
|
||||
! the phase and the number in the list of determinants
|
||||
END_DOC
|
||||
implicit none
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||||
integer(bit_kind) :: key1(N_int,2),key2(N_int,2)
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integer(bit_kind), allocatable :: keytmp(:,:)
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integer :: exc(0:2,2,2),ihole,ipart,ierr,nu,ispin
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real*8 :: phase
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logical :: found
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allocate(keytmp(N_int,2))
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|
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nu=-1
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phase=1.D0
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ierr=0
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call det_copy(key1,key2,N_int)
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! write(6,*) ' key2 before excitation ',ihole,' -> ',ipart,' spin = ',ispin
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! call print_det(key2,N_int)
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call do_single_excitation(key2,ihole,ipart,ispin,ierr)
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! write(6,*) ' key2 after ',ihole,' -> ',ipart,' spin = ',ispin
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! call print_det(key2,N_int)
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! write(6,*) ' excitation ',ihole,' -> ',ipart,' gives ierr = ',ierr
|
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if (ierr.eq.1) then
|
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! excitation is possible
|
||||
! get the phase
|
||||
call get_single_excitation(key1,key2,exc,phase,N_int)
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! get the number in the list
|
||||
found=.false.
|
||||
nu=0
|
||||
|
||||
!TODO BOTTLENECK
|
||||
do while (.not.found)
|
||||
nu+=1
|
||||
if (nu.gt.N_det) then
|
||||
! the determinant is possible, but not in the list
|
||||
found=.true.
|
||||
nu=-1
|
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else
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call det_extract(keytmp,nu,N_int)
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||||
integer :: i,ii
|
||||
found=.true.
|
||||
do ii=1,2
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do i=1,N_int
|
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if (keytmp(i,ii).ne.key2(i,ii)) then
|
||||
found=.false.
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
end if
|
||||
end do
|
||||
end if
|
||||
!
|
||||
! we found the new string, the phase, and possibly the number in the list
|
||||
!
|
||||
end subroutine do_signed_mono_excitation
|
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|
||||
subroutine det_extract(key,nu,Nint)
|
||||
BEGIN_DOC
|
||||
! extract a determinant from the list of determinants
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: ispin,i,nu,Nint
|
||||
integer(bit_kind) :: key(Nint,2)
|
||||
do ispin=1,2
|
||||
do i=1,Nint
|
||||
key(i,ispin)=psi_det(i,ispin,nu)
|
||||
end do
|
||||
end do
|
||||
end subroutine det_extract
|
||||
|
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subroutine det_copy(key1,key2,Nint)
|
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use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||
BEGIN_DOC
|
||||
! copy a determinant from key1 to key2
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: ispin,i,Nint
|
||||
integer(bit_kind) :: key1(Nint,2),key2(Nint,2)
|
||||
do ispin=1,2
|
||||
do i=1,Nint
|
||||
key2(i,ispin)=key1(i,ispin)
|
||||
end do
|
||||
end do
|
||||
end subroutine det_copy
|
||||
|
||||
subroutine do_spinfree_mono_excitation(key_in,key_out1,key_out2 &
|
||||
,nu1,nu2,ihole,ipart,phase1,phase2,ierr,jerr)
|
||||
BEGIN_DOC
|
||||
! we create the spin-free mono-excitation E_pq=(a^+_p a_q + a^+_P a_Q)
|
||||
! we may create two determinants as result
|
||||
!
|
||||
END_DOC
|
||||
implicit none
|
||||
integer(bit_kind) :: key_in(N_int,2),key_out1(N_int,2)
|
||||
integer(bit_kind) :: key_out2(N_int,2)
|
||||
integer :: ihole,ipart,ierr,jerr,nu1,nu2
|
||||
integer :: ispin
|
||||
real*8 :: phase1,phase2
|
||||
|
||||
! write(6,*) ' applying E_',ipart,ihole,' on determinant '
|
||||
! call print_det(key_in,N_int)
|
||||
|
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! spin alpha
|
||||
ispin=1
|
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call do_signed_mono_excitation(key_in,key_out1,nu1,ihole &
|
||||
,ipart,ispin,phase1,ierr)
|
||||
! if (ierr.eq.1) then
|
||||
! write(6,*) ' 1 result is ',nu1,phase1
|
||||
! call print_det(key_out1,N_int)
|
||||
! end if
|
||||
! spin beta
|
||||
ispin=2
|
||||
call do_signed_mono_excitation(key_in,key_out2,nu2,ihole &
|
||||
,ipart,ispin,phase2,jerr)
|
||||
! if (jerr.eq.1) then
|
||||
! write(6,*) ' 2 result is ',nu2,phase2
|
||||
! call print_det(key_out2,N_int)
|
||||
! end if
|
||||
|
||||
end subroutine do_spinfree_mono_excitation
|
||||
|
||||
|
|
@ -193,7 +193,7 @@ subroutine gradvec_tc_ta(t,a,res_l, res_r)
|
|||
r = list_act(rr)
|
||||
res_r_inact_test += -tc_transition_matrix_mo(r,t,1,1) * &
|
||||
(2.d0 * mo_bi_ortho_tc_two_e(r,j,a,j) - mo_bi_ortho_tc_two_e(r,j,j,a))
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||||
res_l_inact_test += -tc_transition_matrix_mo(t,r,1,1) * &
|
||||
res_l_inact_test -= -tc_transition_matrix_mo(t,r,1,1) * &
|
||||
(2.d0 * mo_bi_ortho_tc_two_e(a,j,r,j) - mo_bi_ortho_tc_two_e(j,a,r,j))
|
||||
enddo
|
||||
enddo
|
||||
|
|
@ -207,7 +207,7 @@ subroutine gradvec_tc_ta(t,a,res_l, res_r)
|
|||
u = list_act(uu)
|
||||
res_r_act_test += - (mo_bi_ortho_tc_two_e(v,r,u,a) * tc_two_rdm(r,v,t,u) &
|
||||
+mo_bi_ortho_tc_two_e(v,r,a,u) * tc_two_rdm(r,v,u,t))
|
||||
res_l_act_test += - (mo_bi_ortho_tc_two_e(u,a,v,r) * tc_two_rdm(t,u,r,v) &
|
||||
res_l_act_test -= - (mo_bi_ortho_tc_two_e(u,a,v,r) * tc_two_rdm(t,u,r,v) &
|
||||
+mo_bi_ortho_tc_two_e(a,u,v,r) * tc_two_rdm(u,t,r,v))
|
||||
enddo
|
||||
enddo
|
||||
|
|
|
|||
252
src/casscf_tc_bi/test_tc_casscf.irp.f
Normal file
252
src/casscf_tc_bi/test_tc_casscf.irp.f
Normal file
|
|
@ -0,0 +1,252 @@
|
|||
program tc_bi_ortho
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together
|
||||
! with the energy. Saves the left-right wave functions at the end.
|
||||
!
|
||||
END_DOC
|
||||
|
||||
my_grid_becke = .True.
|
||||
my_n_pt_r_grid = 30
|
||||
my_n_pt_a_grid = 50
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||
|
||||
print*, ' nb of states = ', N_states
|
||||
print*, ' nb of det = ', N_det
|
||||
|
||||
! call routine_i_h_psi
|
||||
! call routine_grad
|
||||
call routine_grad_num_dm_one_body
|
||||
end
|
||||
|
||||
subroutine routine_i_h_psi
|
||||
implicit none
|
||||
integer :: i,j
|
||||
double precision :: i_H_chi_array(0:3,N_states),i_H_phi_array(0:3,N_states)
|
||||
double precision :: hmono, htwoe, hthree, htot
|
||||
double precision :: accu_l_hmono, accu_l_htwoe, accu_l_hthree, accu_l_htot
|
||||
double precision :: accu_r_hmono, accu_r_htwoe, accu_r_hthree, accu_r_htot
|
||||
double precision :: test_l_hmono, test_l_htwoe, test_l_hthree, test_l_htot
|
||||
double precision :: test_r_hmono, test_r_htwoe, test_r_hthree, test_r_htot
|
||||
|
||||
test_l_hmono = 0.d0
|
||||
test_l_htwoe = 0.d0
|
||||
test_l_hthree= 0.d0
|
||||
test_l_htot = 0.d0
|
||||
test_r_hmono = 0.d0
|
||||
test_r_htwoe = 0.d0
|
||||
test_r_hthree= 0.d0
|
||||
test_r_htot = 0.d0
|
||||
|
||||
do i = 1, N_det
|
||||
call i_H_tc_psi_phi(psi_det(1,1,i),psi_det,psi_l_coef_bi_ortho,psi_r_coef_bi_ortho,&
|
||||
N_int,N_det,N_det,N_states,i_H_chi_array,i_H_phi_array)
|
||||
accu_l_hmono = 0.d0
|
||||
accu_l_htwoe = 0.d0
|
||||
accu_l_hthree= 0.d0
|
||||
accu_l_htot = 0.d0
|
||||
accu_r_hmono = 0.d0
|
||||
accu_r_htwoe = 0.d0
|
||||
accu_r_hthree= 0.d0
|
||||
accu_r_htot = 0.d0
|
||||
do j = 1, N_det
|
||||
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
|
||||
accu_l_hmono += psi_l_coef_bi_ortho(j,1) * hmono
|
||||
accu_l_htwoe += psi_l_coef_bi_ortho(j,1) * htwoe
|
||||
accu_l_hthree += psi_l_coef_bi_ortho(j,1) * hthree
|
||||
accu_l_htot += psi_l_coef_bi_ortho(j,1) * htot
|
||||
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
|
||||
accu_r_hmono += psi_r_coef_bi_ortho(j,1) * hmono
|
||||
accu_r_htwoe += psi_r_coef_bi_ortho(j,1) * htwoe
|
||||
accu_r_hthree += psi_r_coef_bi_ortho(j,1) * hthree
|
||||
accu_r_htot += psi_r_coef_bi_ortho(j,1) * htot
|
||||
enddo
|
||||
test_l_htot += dabs(i_H_chi_array(0,1)-accu_l_htot)
|
||||
test_l_hmono += dabs(i_H_chi_array(1,1)-accu_l_hmono)
|
||||
test_l_htwoe += dabs(i_H_chi_array(2,1)-accu_l_htwoe)
|
||||
test_l_hthree += dabs(i_H_chi_array(3,1)-accu_l_hthree)
|
||||
|
||||
test_r_htot += dabs(i_H_phi_array(0,1)-accu_r_htot)
|
||||
test_r_hmono += dabs(i_H_phi_array(1,1)-accu_r_hmono)
|
||||
test_r_htwoe += dabs(i_H_phi_array(2,1)-accu_r_htwoe)
|
||||
test_r_hthree += dabs(i_H_phi_array(3,1)-accu_r_hthree)
|
||||
|
||||
enddo
|
||||
|
||||
test_l_htot *= 1.D0/dble(N_det)
|
||||
test_l_hmono *= 1.D0/dble(N_det)
|
||||
test_l_htwoe *= 1.D0/dble(N_det)
|
||||
test_l_hthree *= 1.D0/dble(N_det)
|
||||
|
||||
test_r_htot *= 1.D0/dble(N_det)
|
||||
test_r_hmono *= 1.D0/dble(N_det)
|
||||
test_r_htwoe *= 1.D0/dble(N_det)
|
||||
test_r_hthree *= 1.D0/dble(N_det)
|
||||
|
||||
print*,'**************************'
|
||||
print*,'test_l_htot = ',test_l_htot
|
||||
print*,'test_l_hmono = ',test_l_hmono
|
||||
print*,'test_l_htwoe = ',test_l_htwoe
|
||||
print*,'test_l_hthree = ',test_l_hthree
|
||||
print*,'**************************'
|
||||
print*,'test_r_htot = ',test_r_htot
|
||||
print*,'test_r_hmono = ',test_r_hmono
|
||||
print*,'test_r_htwoe = ',test_r_htwoe
|
||||
print*,'test_r_hthree = ',test_r_hthree
|
||||
|
||||
end
|
||||
|
||||
subroutine routine_grad_num
|
||||
implicit none
|
||||
integer :: indx,ihole,ipart
|
||||
integer :: p,q
|
||||
double precision :: accu_l, accu_r
|
||||
double precision :: contrib_l, contrib_r
|
||||
|
||||
accu_l = 0.d0
|
||||
accu_r = 0.d0
|
||||
do indx=1,nMonoEx
|
||||
q = excit(1,indx)
|
||||
p = excit(2,indx)
|
||||
contrib_l = dabs(dabs(gradvec_detail_left_old(0,indx)) - 2.D0 * dabs( Fock_matrix_tc_mo_tot(q,p)))
|
||||
contrib_r = dabs(dabs(gradvec_detail_right_old(0,indx)) -2.D0 * dabs( Fock_matrix_tc_mo_tot(p,q)))
|
||||
if(contrib_l.gt.1.d-10.or.contrib_r.gt.1.d-10)then
|
||||
print*,indx,q,p
|
||||
print*,gradvec_detail_left_old(0,indx),gradvec_detail_right_old(0,indx)
|
||||
print*,2.D0* Fock_matrix_tc_mo_tot(q,p), 2.d0* Fock_matrix_tc_mo_tot(p,q)
|
||||
endif
|
||||
accu_l += contrib_l
|
||||
accu_r += contrib_r
|
||||
enddo
|
||||
print*,'accu_l,accu_r'
|
||||
print*,accu_l,accu_r
|
||||
|
||||
! do i = 1, nMonoEx
|
||||
! print*,i,gradvec_old(i)
|
||||
! enddo
|
||||
|
||||
end
|
||||
|
||||
subroutine routine_grad_num_dm_one_body
|
||||
implicit none
|
||||
integer :: indx,ii,i,a,aa,tt,t,ibody
|
||||
double precision :: accu_l, accu_r,ref_r, new_r, ref_l, new_l
|
||||
double precision :: contrib_l, contrib_r
|
||||
double precision :: res_l(0:3),res_r(0:3)
|
||||
|
||||
ibody = 2 ! check only the two-body term
|
||||
provide gradvec_detail_left_old gradvec_tc_l
|
||||
if(.True.)then
|
||||
print*,'**************************'
|
||||
print*,'**************************'
|
||||
print*,'testing inactive-->virtual'
|
||||
accu_l = 0.d0
|
||||
accu_r = 0.d0
|
||||
do ii = 1, n_core_inact_orb
|
||||
do aa = 1, n_virt_orb
|
||||
indx = mat_idx_c_v(ii,aa)
|
||||
ref_l = gradvec_detail_left_old(ibody,indx)
|
||||
new_l = gradvec_tc_l(ibody,indx)
|
||||
contrib_l = dabs(dabs(ref_l) - dabs(new_l))
|
||||
ref_r = gradvec_detail_right_old(ibody,indx)
|
||||
new_r = gradvec_tc_r(ibody,indx)
|
||||
contrib_r = dabs(dabs(ref_r) - dabs(new_r))
|
||||
i = list_core_inact(ii)
|
||||
a = list_virt(aa)
|
||||
! if(i==1.and.a==9)then
|
||||
! print*,i,a,ref_r, new_r
|
||||
! stop
|
||||
! endif
|
||||
if(contrib_l.gt.1.d-10.or.contrib_r.gt.1.d-10)then
|
||||
print*,'---------'
|
||||
print*,'warning !'
|
||||
print*,indx,i,a,ii,aa
|
||||
print*,ref_l, new_l, contrib_l
|
||||
print*,ref_r, new_r, contrib_r
|
||||
print*,gradvec_detail_left_old(0,indx),gradvec_tc_l(0,indx)
|
||||
print*,gradvec_detail_right_old(0,indx),gradvec_tc_r(0,indx)
|
||||
print*,'---------'
|
||||
endif
|
||||
accu_l += contrib_l
|
||||
accu_r += contrib_r
|
||||
enddo
|
||||
enddo
|
||||
print*,'accu_l,accu_r'
|
||||
print*,accu_l,accu_r
|
||||
print*,'**************************'
|
||||
print*,'**************************'
|
||||
endif
|
||||
|
||||
ibody = 2 ! check only the two-body term
|
||||
if(.True.)then
|
||||
print*,'**************************'
|
||||
print*,'**************************'
|
||||
print*,'testing inactive-->active'
|
||||
accu_l = 0.d0
|
||||
accu_r = 0.d0
|
||||
do ii = 1, n_core_inact_orb
|
||||
do tt = 1, n_act_orb
|
||||
indx = mat_idx_c_a(ii,tt)
|
||||
ref_l = gradvec_detail_left_old(ibody,indx)
|
||||
new_l = gradvec_tc_l(ibody,indx)
|
||||
contrib_l = dabs(dabs(ref_l) - dabs(new_l))
|
||||
ref_r = gradvec_detail_right_old(ibody,indx)
|
||||
new_r = gradvec_tc_r(ibody,indx)
|
||||
contrib_r = dabs(dabs(ref_r) - dabs(new_r))
|
||||
if(contrib_l.gt.1.d-10.or.contrib_r.gt.1.d-10)then
|
||||
print*,'---------'
|
||||
print*,'warning !'
|
||||
i = list_core_inact(ii)
|
||||
t = list_act(tt)
|
||||
print*,indx,i,t
|
||||
print*,ref_l, new_l, contrib_l
|
||||
print*,ref_r, new_r, contrib_r
|
||||
print*,'---------'
|
||||
endif
|
||||
accu_l += contrib_l
|
||||
accu_r += contrib_r
|
||||
enddo
|
||||
enddo
|
||||
print*,'accu_l,accu_r'
|
||||
print*,accu_l,accu_r
|
||||
endif
|
||||
|
||||
if(.True.)then
|
||||
print*,'**************************'
|
||||
print*,'**************************'
|
||||
print*,'testing active-->virtual '
|
||||
accu_l = 0.d0
|
||||
accu_r = 0.d0
|
||||
do tt = 1, n_act_orb
|
||||
do aa = 1, n_virt_orb
|
||||
indx = mat_idx_a_v(tt,aa)
|
||||
ref_l = gradvec_detail_left_old(ibody,indx)
|
||||
new_l = gradvec_tc_l(ibody,indx)
|
||||
contrib_l = dabs(dabs(ref_l) - dabs(new_l))
|
||||
ref_r = gradvec_detail_right_old(ibody,indx)
|
||||
new_r = gradvec_tc_r(ibody,indx)
|
||||
contrib_r = dabs(dabs(ref_r) - dabs(new_r))
|
||||
if(contrib_l.gt.1.d-10.or.contrib_r.gt.1.d-10)then
|
||||
print*,'---------'
|
||||
print*,'warning !'
|
||||
a = list_virt(aa)
|
||||
t = list_act(tt)
|
||||
print*,indx,t,a
|
||||
print*,ref_l, new_l, contrib_l
|
||||
print*,ref_r, new_r, contrib_r
|
||||
! print*,gradvec_detail_right_old(0,indx),gradvec_tc_r(0,indx)
|
||||
print*,'---------'
|
||||
endif
|
||||
accu_l += contrib_l
|
||||
accu_r += contrib_r
|
||||
enddo
|
||||
enddo
|
||||
print*,'accu_l,accu_r'
|
||||
print*,accu_l,accu_r
|
||||
endif
|
||||
|
||||
|
||||
end
|
||||
|
|
@ -3,7 +3,7 @@
|
|||
implicit none
|
||||
double precision, allocatable :: Dress_jj(:), H_jj(:), u_in(:,:)
|
||||
double precision :: ebefore, eafter, ecorr, thresh
|
||||
integer :: i,it
|
||||
integer :: i,it,degree
|
||||
logical :: converged
|
||||
external H_u_0_nstates_openmp
|
||||
allocate(Dress_jj(N_det),H_jj(N_det),u_in(N_det,N_states_diag))
|
||||
|
|
@ -31,7 +31,11 @@
|
|||
print*,'ecorr = ',ecorr
|
||||
Dress_jj(1) = 0.d0
|
||||
do i = 2, N_det
|
||||
if(ecorr + H_jj(i) .gt. H_jj(1))then
|
||||
if(ecorr + H_jj(i) .lt. H_jj(1))then
|
||||
print*,'Warning, some dets are not dressed: '
|
||||
call get_excitation_degree(ref_bitmask,psi_det(1,1,i),degree,N_int)
|
||||
print*,'degree, Delta E, coef', degree, H_jj(i)-H_jj(1), u_in(i,1)/u_in(1,1)
|
||||
else
|
||||
Dress_jj(i) = ecorr
|
||||
endif
|
||||
enddo
|
||||
|
|
|
|||
391
src/tc_bi_ortho/h_mat_triple.irp.f
Normal file
391
src/tc_bi_ortho/h_mat_triple.irp.f
Normal file
|
|
@ -0,0 +1,391 @@
|
|||
subroutine get_excitation_general(key_i,key_j, Nint,degree_array,holes_array, particles_array,phase)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! returns the array, for each spin, of holes/particles between key_i and key_j
|
||||
!
|
||||
! with the following convention: a^+_{particle} a_{hole}|key_i> = |key_j>
|
||||
END_DOC
|
||||
include 'utils/constants.include.F'
|
||||
implicit none
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
|
||||
integer, intent(out) :: holes_array(100,2),particles_array(100,2),degree_array(2)
|
||||
double precision, intent(out) :: phase
|
||||
integer :: ispin,k,i,pos
|
||||
integer(bit_kind) :: key_hole, key_particle
|
||||
integer(bit_kind) :: xorvec(N_int_max,2)
|
||||
holes_array = -1
|
||||
particles_array = -1
|
||||
degree_array = 0
|
||||
do i = 1, N_int
|
||||
xorvec(i,1) = xor( key_i(i,1), key_j(i,1))
|
||||
xorvec(i,2) = xor( key_i(i,2), key_j(i,2))
|
||||
degree_array(1) += popcnt(xorvec(i,1))
|
||||
degree_array(2) += popcnt(xorvec(i,2))
|
||||
enddo
|
||||
degree_array(1) = shiftr(degree_array(1),1)
|
||||
degree_array(2) = shiftr(degree_array(2),1)
|
||||
|
||||
do ispin = 1, 2
|
||||
k = 1
|
||||
!!! GETTING THE HOLES
|
||||
do i = 1, N_int
|
||||
key_hole = iand(xorvec(i,ispin),key_i(i,ispin))
|
||||
do while(key_hole .ne.0_bit_kind)
|
||||
pos = trailz(key_hole)
|
||||
holes_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
|
||||
key_hole = ibclr(key_hole,pos)
|
||||
k += 1
|
||||
if(k .gt.100)then
|
||||
print*,'WARNING in get_excitation_general'
|
||||
print*,'More than a 100-th excitation for spin ',ispin
|
||||
print*,'stoping ...'
|
||||
stop
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
do ispin = 1, 2
|
||||
k = 1
|
||||
!!! GETTING THE PARTICLES
|
||||
do i = 1, N_int
|
||||
key_particle = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_j(i,ispin))
|
||||
do while(key_particle .ne.0_bit_kind)
|
||||
pos = trailz(key_particle)
|
||||
particles_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
|
||||
key_particle = ibclr(key_particle,pos)
|
||||
k += 1
|
||||
if(k .gt.100)then
|
||||
print*,'WARNING in get_excitation_general '
|
||||
print*,'More than a 100-th excitation for spin ',ispin
|
||||
print*,'stoping ...'
|
||||
stop
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
integer :: h,p, i_ok
|
||||
integer(bit_kind), allocatable :: det_i(:,:),det_ip(:,:)
|
||||
integer :: exc(0:2,2,2)
|
||||
double precision :: phase_tmp
|
||||
allocate(det_i(Nint,2),det_ip(N_int,2))
|
||||
det_i = key_i
|
||||
phase = 1.d0
|
||||
do ispin = 1, 2
|
||||
do i = 1, degree_array(ispin)
|
||||
h = holes_array(i,ispin)
|
||||
p = particles_array(i,ispin)
|
||||
det_ip = det_i
|
||||
call do_single_excitation(det_ip,h,p,ispin,i_ok)
|
||||
if(i_ok == -1)then
|
||||
print*,'excitation was not possible '
|
||||
stop
|
||||
endif
|
||||
call get_single_excitation(det_i,det_ip,exc,phase_tmp,Nint)
|
||||
phase *= phase_tmp
|
||||
det_i = det_ip
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
subroutine get_holes_general(key_i, key_j,Nint, holes_array)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! returns the array, per spin, of holes between key_i and key_j
|
||||
!
|
||||
! with the following convention: a_{hole}|key_i> --> |key_j>
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
|
||||
integer, intent(out) :: holes_array(100,2)
|
||||
integer(bit_kind) :: key_hole
|
||||
integer :: ispin,k,i,pos
|
||||
holes_array = -1
|
||||
do ispin = 1, 2
|
||||
k = 1
|
||||
do i = 1, N_int
|
||||
key_hole = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_i(i,ispin))
|
||||
do while(key_hole .ne.0_bit_kind)
|
||||
pos = trailz(key_hole)
|
||||
holes_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
|
||||
key_hole = ibclr(key_hole,pos)
|
||||
k += 1
|
||||
if(k .gt.100)then
|
||||
print*,'WARNING in get_holes_general'
|
||||
print*,'More than a 100-th excitation for spin ',ispin
|
||||
print*,'stoping ...'
|
||||
stop
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine get_particles_general(key_i, key_j,Nint,particles_array)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! returns the array, per spin, of particles between key_i and key_j
|
||||
!
|
||||
! with the following convention: a^dagger_{particle}|key_i> --> |key_j>
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
|
||||
integer, intent(out) :: particles_array(100,2)
|
||||
integer(bit_kind) :: key_particle
|
||||
integer :: ispin,k,i,pos
|
||||
particles_array = -1
|
||||
do ispin = 1, 2
|
||||
k = 1
|
||||
do i = 1, N_int
|
||||
key_particle = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_j(i,ispin))
|
||||
do while(key_particle .ne.0_bit_kind)
|
||||
pos = trailz(key_particle)
|
||||
particles_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
|
||||
key_particle = ibclr(key_particle,pos)
|
||||
k += 1
|
||||
if(k .gt.100)then
|
||||
print*,'WARNING in get_holes_general'
|
||||
print*,'More than a 100-th excitation for spin ',ispin
|
||||
print*,'Those are the two determinants'
|
||||
call debug_det(key_i, N_int)
|
||||
call debug_det(key_j, N_int)
|
||||
print*,'stoping ...'
|
||||
stop
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine get_phase_general(key_i,Nint,degree, holes_array, particles_array,phase)
|
||||
implicit none
|
||||
integer, intent(in) :: degree(2), Nint
|
||||
integer(bit_kind), intent(in) :: key_i(Nint,2)
|
||||
integer, intent(in) :: holes_array(100,2),particles_array(100,2)
|
||||
double precision, intent(out) :: phase
|
||||
integer :: i,ispin,h,p, i_ok
|
||||
integer(bit_kind), allocatable :: det_i(:,:),det_ip(:,:)
|
||||
integer :: exc(0:2,2,2)
|
||||
double precision :: phase_tmp
|
||||
allocate(det_i(Nint,2),det_ip(N_int,2))
|
||||
det_i = key_i
|
||||
phase = 1.d0
|
||||
do ispin = 1, 2
|
||||
do i = 1, degree(ispin)
|
||||
h = holes_array(i,ispin)
|
||||
p = particles_array(i,ispin)
|
||||
det_ip = det_i
|
||||
call do_single_excitation(det_ip,h,p,ispin,i_ok)
|
||||
if(i_ok == -1)then
|
||||
print*,'excitation was not possible '
|
||||
stop
|
||||
endif
|
||||
call get_single_excitation(det_i,det_ip,exc,phase_tmp,Nint)
|
||||
phase *= phase_tmp
|
||||
det_i = det_ip
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
subroutine H_tc_s2_u_0_with_pure_three(v_0, s_0, u_0, N_st, sze)
|
||||
BEGIN_DOC
|
||||
! Computes $v_0 = H^TC | u_0\rangle$ WITH PURE TRIPLE EXCITATION TERMS
|
||||
!
|
||||
! Assumes that the determinants are in psi_det
|
||||
!
|
||||
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
||||
END_DOC
|
||||
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: N_st,sze
|
||||
double precision, intent(in) :: u_0(sze,N_st)
|
||||
double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
|
||||
call H_tc_s2_u_0_opt(v_0, s_0, u_0, N_st, sze)
|
||||
integer :: i,j,degree,ist
|
||||
double precision :: hmono, htwoe, hthree, htot
|
||||
do i = 1, N_det
|
||||
do j = 1, N_det
|
||||
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
|
||||
if(degree .ne. 3)cycle
|
||||
call triple_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,i), psi_det(1,1,j), hmono, htwoe, hthree, htot)
|
||||
do ist = 1, N_st
|
||||
v_0(i,ist) += htot * u_0(j,ist)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine H_tc_s2_u_0_with_pure_three_omp(v_0, s_0, u_0, N_st, sze)
|
||||
BEGIN_DOC
|
||||
! Computes $v_0 = H^TC | u_0\rangle$ WITH PURE TRIPLE EXCITATION TERMS
|
||||
!
|
||||
! Assumes that the determinants are in psi_det
|
||||
!
|
||||
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
||||
END_DOC
|
||||
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: N_st,sze
|
||||
double precision, intent(in) :: u_0(sze,N_st)
|
||||
double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
|
||||
call H_tc_s2_u_0_opt(v_0, s_0, u_0, N_st, sze)
|
||||
integer :: i,j,degree,ist
|
||||
double precision :: hmono, htwoe, hthree, htot
|
||||
!$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
|
||||
!$OMP SHARED(N_st, N_det, N_int, psi_det, u_0, v_0) &
|
||||
!$OMP PRIVATE(ist, i, j, degree, hmono, htwoe, hthree,htot)
|
||||
do i = 1, N_det
|
||||
do j = 1, N_det
|
||||
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
|
||||
if(degree .ne. 3)cycle
|
||||
call triple_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,i), psi_det(1,1,j), hmono, htwoe, hthree, htot)
|
||||
do ist = 1, N_st
|
||||
v_0(i,ist) += htot * u_0(j,ist)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine H_tc_s2_dagger_u_0_with_pure_three(v_0, s_0, u_0, N_st, sze)
|
||||
BEGIN_DOC
|
||||
! Computes $v_0 = (H^TC)^dagger | u_0\rangle$ WITH PURE TRIPLE EXCITATION TERMS
|
||||
!
|
||||
! Assumes that the determinants are in psi_det
|
||||
!
|
||||
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
||||
END_DOC
|
||||
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: N_st,sze
|
||||
double precision, intent(in) :: u_0(sze,N_st)
|
||||
double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
|
||||
call H_tc_s2_dagger_u_0_opt(v_0, s_0, u_0, N_st, sze)
|
||||
integer :: i,j,degree,ist
|
||||
double precision :: hmono, htwoe, hthree, htot
|
||||
do i = 1, N_det
|
||||
do j = 1, N_det
|
||||
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
|
||||
if(degree .ne. 3)cycle
|
||||
call triple_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,j), psi_det(1,1,i), hmono, htwoe, hthree, htot)
|
||||
do ist = 1, N_st
|
||||
v_0(i,ist) += htot * u_0(j,ist)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine H_tc_s2_dagger_u_0_with_pure_three_omp(v_0, s_0, u_0, N_st, sze)
|
||||
BEGIN_DOC
|
||||
! Computes $v_0 = (H^TC)^dagger | u_0\rangle$ WITH PURE TRIPLE EXCITATION TERMS
|
||||
!
|
||||
! Assumes that the determinants are in psi_det
|
||||
!
|
||||
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
||||
END_DOC
|
||||
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: N_st,sze
|
||||
double precision, intent(in) :: u_0(sze,N_st)
|
||||
double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
|
||||
call H_tc_s2_dagger_u_0_opt(v_0, s_0, u_0, N_st, sze)
|
||||
integer :: i,j,degree,ist
|
||||
double precision :: hmono, htwoe, hthree, htot
|
||||
!$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
|
||||
!$OMP SHARED(N_st, N_det, N_int, psi_det, u_0, v_0) &
|
||||
!$OMP PRIVATE(ist, i, j, degree, hmono, htwoe, hthree,htot)
|
||||
do i = 1, N_det
|
||||
do j = 1, N_det
|
||||
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
|
||||
if(degree .ne. 3)cycle
|
||||
call triple_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,j), psi_det(1,1,i), hmono, htwoe, hthree, htot)
|
||||
do ist = 1, N_st
|
||||
v_0(i,ist) += htot * u_0(j,ist)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
end
|
||||
|
||||
! ---
|
||||
subroutine triple_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! <key_j | H_tilde | key_i> for triple excitation
|
||||
!!
|
||||
!! WARNING !!
|
||||
!
|
||||
! Genuine triple excitations of the same spin are not yet implemented
|
||||
END_DOC
|
||||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_j(N_int,2),key_i(N_int,2)
|
||||
integer, intent(in) :: Nint
|
||||
double precision, intent(out) :: hmono, htwoe, hthree, htot
|
||||
integer :: degree
|
||||
integer :: h1, p1, h2, p2, s1, s2, h3, p3, s3
|
||||
integer :: holes_array(100,2),particles_array(100,2),degree_array(2)
|
||||
double precision :: phase,sym_3_e_int_from_6_idx_tensor
|
||||
|
||||
hmono = 0.d0
|
||||
htwoe = 0.d0
|
||||
hthree = 0.d0
|
||||
htot = 0.d0
|
||||
call get_excitation_general(key_j, key_i, Nint,degree_array,holes_array, particles_array,phase)
|
||||
degree = degree_array(1) + degree_array(2)
|
||||
if(degree .ne. 3)return
|
||||
if(degree_array(1)==3.or.degree_array(2)==3)then
|
||||
if(degree_array(1) == 3)then
|
||||
h1 = holes_array(1,1)
|
||||
h2 = holes_array(2,1)
|
||||
h3 = holes_array(3,1)
|
||||
p1 = particles_array(1,1)
|
||||
p2 = particles_array(2,1)
|
||||
p3 = particles_array(3,1)
|
||||
else
|
||||
h1 = holes_array(1,2)
|
||||
h2 = holes_array(2,2)
|
||||
h3 = holes_array(3,2)
|
||||
p1 = particles_array(1,2)
|
||||
p2 = particles_array(2,2)
|
||||
p3 = particles_array(3,2)
|
||||
endif
|
||||
hthree = sym_3_e_int_from_6_idx_tensor(p3, p2, p1, h3, h2, h1)
|
||||
else
|
||||
if(degree_array(1) == 2.and.degree_array(2) == 1)then ! double alpha + single beta
|
||||
h1 = holes_array(1,1)
|
||||
h2 = holes_array(2,1)
|
||||
h3 = holes_array(1,2)
|
||||
p1 = particles_array(1,1)
|
||||
p2 = particles_array(2,1)
|
||||
p3 = particles_array(1,2)
|
||||
else if(degree_array(2) == 2 .and. degree_array(1) == 1)then ! double beta + single alpha
|
||||
h1 = holes_array(1,2)
|
||||
h2 = holes_array(2,2)
|
||||
h3 = holes_array(1,1)
|
||||
p1 = particles_array(1,2)
|
||||
p2 = particles_array(2,2)
|
||||
p3 = particles_array(1,1)
|
||||
else
|
||||
print*,'PB !!'
|
||||
stop
|
||||
endif
|
||||
hthree = three_body_ints_bi_ort(p3,p2,p1,h3,h2,h1) - three_body_ints_bi_ort(p3,p2,p1,h3,h1,h2)
|
||||
endif
|
||||
hthree *= phase
|
||||
htot = hthree
|
||||
end
|
||||
|
||||
|
|
@ -19,6 +19,9 @@ subroutine provide_all_three_ints_bi_ortho()
|
|||
if(three_e_4_idx_term) then
|
||||
PROVIDE three_e_4_idx_direct_bi_ort three_e_4_idx_cycle_1_bi_ort three_e_4_idx_exch23_bi_ort three_e_4_idx_exch13_bi_ort
|
||||
endif
|
||||
if(pure_three_body_h_tc)then
|
||||
provide three_body_ints_bi_ort
|
||||
endif
|
||||
|
||||
if(.not. double_normal_ord .and. three_e_5_idx_term) then
|
||||
PROVIDE three_e_5_idx_direct_bi_ort
|
||||
|
|
@ -85,14 +88,26 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
|
|||
hthree = 0.D0
|
||||
|
||||
call get_excitation_degree(key_i, key_j, degree, Nint)
|
||||
if(degree.gt.2) return
|
||||
|
||||
if(degree == 0) then
|
||||
call diag_htilde_mu_mat_fock_bi_ortho (Nint, key_i, hmono, htwoe, hthree, htot)
|
||||
else if (degree == 1) then
|
||||
call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i , hmono, htwoe, hthree, htot)
|
||||
else if(degree == 2) then
|
||||
call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
|
||||
if(.not.pure_three_body_h_tc)then
|
||||
if(degree.gt.2) return
|
||||
if(degree == 0) then
|
||||
call diag_htilde_mu_mat_fock_bi_ortho (Nint, key_i, hmono, htwoe, hthree, htot)
|
||||
else if (degree == 1) then
|
||||
call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i , hmono, htwoe, hthree, htot)
|
||||
else if(degree == 2) then
|
||||
call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
|
||||
endif
|
||||
else
|
||||
if(degree.gt.3) return
|
||||
if(degree == 0) then
|
||||
call diag_htilde_mu_mat_fock_bi_ortho (Nint, key_i, hmono, htwoe, hthree, htot)
|
||||
else if (degree == 1) then
|
||||
call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i , hmono, htwoe, hthree, htot)
|
||||
else if(degree == 2) then
|
||||
call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
|
||||
else
|
||||
call triple_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
|
||||
endif
|
||||
endif
|
||||
|
||||
if(degree==0) then
|
||||
|
|
|
|||
|
|
@ -225,6 +225,8 @@ end
|
|||
external H_tc_dagger_u_0_opt
|
||||
external H_tc_s2_dagger_u_0_opt
|
||||
external H_tc_s2_u_0_opt
|
||||
external H_tc_s2_dagger_u_0_with_pure_three_omp
|
||||
external H_tc_s2_u_0_with_pure_three_omp
|
||||
|
||||
allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag))
|
||||
|
||||
|
|
@ -250,7 +252,11 @@ end
|
|||
converged = .False.
|
||||
i_it = 0
|
||||
do while (.not.converged)
|
||||
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_opt)
|
||||
if(.not.pure_three_body_h_tc)then
|
||||
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_opt)
|
||||
else
|
||||
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_with_pure_three_omp)
|
||||
endif
|
||||
i_it += 1
|
||||
if(i_it .gt. 5) exit
|
||||
enddo
|
||||
|
|
@ -275,7 +281,11 @@ end
|
|||
converged = .False.
|
||||
i_it = 0
|
||||
do while (.not. converged)
|
||||
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_u_0_opt)
|
||||
if(.not.pure_three_body_h_tc)then
|
||||
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_u_0_opt)
|
||||
else
|
||||
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_u_0_with_pure_three_omp)
|
||||
endif
|
||||
i_it += 1
|
||||
if(i_it .gt. 5) exit
|
||||
enddo
|
||||
|
|
|
|||
|
|
@ -32,19 +32,17 @@
|
|||
thr_d = 1.d-6
|
||||
thr_nd = 1.d-6
|
||||
thr_deg = 1.d-3
|
||||
if(n_core_orb.ne.0)then
|
||||
! print*,'core orbitals'
|
||||
! pause
|
||||
call diag_mat_per_fock_degen_core( fock_diag, dm_tmp, list_core, n_core_orb, mo_num, thr_d, thr_nd, thr_deg &
|
||||
, natorb_tc_leigvec_mo, natorb_tc_reigvec_mo, natorb_tc_eigval)
|
||||
else
|
||||
call diag_mat_per_fock_degen( fock_diag, dm_tmp, mo_num, thr_d, thr_nd, thr_deg &
|
||||
, natorb_tc_leigvec_mo, natorb_tc_reigvec_mo, natorb_tc_eigval)
|
||||
endif
|
||||
! call non_hrmt_bieig( mo_num, dm_tmp&
|
||||
! , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo&
|
||||
! , mo_num, natorb_tc_eigval )
|
||||
! if(n_core_orb.ne.0)then
|
||||
! call diag_mat_per_fock_degen_core( fock_diag, dm_tmp, list_core, n_core_orb, mo_num, thr_d, thr_nd, thr_deg &
|
||||
! , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo, natorb_tc_eigval)
|
||||
! else
|
||||
! call diag_mat_per_fock_degen( fock_diag, dm_tmp, mo_num, thr_d, thr_nd, thr_deg &
|
||||
! , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo, natorb_tc_eigval)
|
||||
! endif
|
||||
|
||||
call non_hrmt_bieig(mo_num, dm_tmp, thresh_biorthog_diag, thresh_biorthog_nondiag &
|
||||
, natorb_tc_leigvec_mo, natorb_tc_reigvec_mo &
|
||||
, mo_num, natorb_tc_eigval )
|
||||
accu = 0.d0
|
||||
do i = 1, mo_num
|
||||
print*,'natorb_tc_eigval(i) = ',-natorb_tc_eigval(i)
|
||||
|
|
|
|||
|
|
@ -14,12 +14,14 @@ program test_tc
|
|||
read_wf = .True.
|
||||
touch read_wf
|
||||
|
||||
call routine_test_s2
|
||||
call routine_test_s2_davidson
|
||||
call provide_all_three_ints_bi_ortho()
|
||||
call routine_h_triple_left
|
||||
call routine_h_triple_right
|
||||
! call routine_test_s2_davidson
|
||||
|
||||
end
|
||||
|
||||
subroutine routine_test_s2
|
||||
subroutine routine_h_triple_right
|
||||
implicit none
|
||||
logical :: do_right
|
||||
integer :: sze ,i, N_st, j
|
||||
|
|
@ -29,67 +31,65 @@ subroutine routine_test_s2
|
|||
sze = N_det
|
||||
N_st = 1
|
||||
allocate(v_0_ref(N_det,1),u_0(N_det,1),s_0_ref(N_det,1),s_0_new(N_det,1),v_0_new(N_det,1))
|
||||
print*,'Checking first the Left '
|
||||
do_right = .False.
|
||||
do i = 1, sze
|
||||
u_0(i,1) = psi_l_coef_bi_ortho(i,1)
|
||||
enddo
|
||||
call H_tc_u_0_nstates_openmp(v_0_ref,u_0,N_st,sze, do_right)
|
||||
s_0_ref = 0.d0
|
||||
do i = 1, sze
|
||||
do j = 1, sze
|
||||
call get_s2(psi_det(1,1,i),psi_det(1,1,j),N_int,sij)
|
||||
s_0_ref(i,1) += u_0(j,1) * sij
|
||||
enddo
|
||||
enddo
|
||||
call H_tc_s2_u_0_nstates_openmp(v_0_new,s_0_new,u_0,N_st,sze, do_right)
|
||||
accu_e = 0.d0
|
||||
accu_s = 0.d0
|
||||
accu_e_0 = 0.d0
|
||||
accu_s_0 = 0.d0
|
||||
do i = 1, sze
|
||||
accu_e_0 += v_0_ref(i,1) * psi_r_coef_bi_ortho(i,1)
|
||||
accu_s_0 += s_0_ref(i,1) * psi_r_coef_bi_ortho(i,1)
|
||||
accu_e += dabs(v_0_ref(i,1) - v_0_new(i,1))
|
||||
accu_s += dabs(s_0_ref(i,1) - s_0_new(i,1))
|
||||
enddo
|
||||
print*,'accu_e = ',accu_e
|
||||
print*,'accu_s = ',accu_s
|
||||
print*,'accu_e_0 = ',accu_e_0
|
||||
print*,'accu_s_0 = ',accu_s_0
|
||||
|
||||
print*,'Checking then the right '
|
||||
do_right = .True.
|
||||
print*,'Checking first the Right '
|
||||
do i = 1, sze
|
||||
u_0(i,1) = psi_r_coef_bi_ortho(i,1)
|
||||
enddo
|
||||
call H_tc_u_0_nstates_openmp(v_0_ref,u_0,N_st,sze, do_right)
|
||||
s_0_ref = 0.d0
|
||||
do i = 1, sze
|
||||
do j = 1, sze
|
||||
call get_s2(psi_det(1,1,i),psi_det(1,1,j),N_int,sij)
|
||||
s_0_ref(i,1) += u_0(j,1) * sij
|
||||
enddo
|
||||
enddo
|
||||
call H_tc_s2_u_0_nstates_openmp(v_0_new,s_0_new,u_0,N_st,sze, do_right)
|
||||
double precision :: wall0,wall1
|
||||
call wall_time(wall0)
|
||||
call H_tc_s2_u_0_with_pure_three_omp(v_0_ref,s_0_ref, u_0,N_st,sze)
|
||||
call wall_time(wall1)
|
||||
print*,'time for omp',wall1 - wall0
|
||||
call wall_time(wall0)
|
||||
call H_tc_s2_u_0_with_pure_three(v_0_new, s_0_new, u_0, N_st, sze)
|
||||
call wall_time(wall1)
|
||||
print*,'time serial ',wall1 - wall0
|
||||
accu_e = 0.d0
|
||||
accu_s = 0.d0
|
||||
accu_e_0 = 0.d0
|
||||
accu_s_0 = 0.d0
|
||||
do i = 1, sze
|
||||
accu_e_0 += v_0_ref(i,1) * psi_l_coef_bi_ortho(i,1)
|
||||
accu_s_0 += s_0_ref(i,1) * psi_l_coef_bi_ortho(i,1)
|
||||
accu_e += dabs(v_0_ref(i,1) - v_0_new(i,1))
|
||||
accu_s += dabs(s_0_ref(i,1) - s_0_new(i,1))
|
||||
enddo
|
||||
print*,'accu_e = ',accu_e
|
||||
print*,'accu_s = ',accu_s
|
||||
print*,'accu_e_0 = ',accu_e_0
|
||||
print*,'accu_s_0 = ',accu_s_0
|
||||
|
||||
|
||||
end
|
||||
|
||||
subroutine routine_h_triple_left
|
||||
implicit none
|
||||
logical :: do_right
|
||||
integer :: sze ,i, N_st, j
|
||||
double precision :: sij, accu_e, accu_s, accu_e_0, accu_s_0
|
||||
double precision, allocatable :: v_0_ref(:,:),u_0(:,:),s_0_ref(:,:)
|
||||
double precision, allocatable :: v_0_new(:,:),s_0_new(:,:)
|
||||
sze = N_det
|
||||
N_st = 1
|
||||
allocate(v_0_ref(N_det,1),u_0(N_det,1),s_0_ref(N_det,1),s_0_new(N_det,1),v_0_new(N_det,1))
|
||||
print*,'Checking the Left '
|
||||
do i = 1, sze
|
||||
u_0(i,1) = psi_l_coef_bi_ortho(i,1)
|
||||
enddo
|
||||
double precision :: wall0,wall1
|
||||
call wall_time(wall0)
|
||||
call H_tc_s2_dagger_u_0_with_pure_three_omp(v_0_ref,s_0_ref, u_0,N_st,sze)
|
||||
call wall_time(wall1)
|
||||
print*,'time for omp',wall1 - wall0
|
||||
call wall_time(wall0)
|
||||
call H_tc_s2_dagger_u_0_with_pure_three(v_0_new, s_0_new, u_0, N_st, sze)
|
||||
call wall_time(wall1)
|
||||
print*,'time serial ',wall1 - wall0
|
||||
accu_e = 0.d0
|
||||
accu_s = 0.d0
|
||||
do i = 1, sze
|
||||
accu_e += dabs(v_0_ref(i,1) - v_0_new(i,1))
|
||||
accu_s += dabs(s_0_ref(i,1) - s_0_new(i,1))
|
||||
enddo
|
||||
print*,'accu_e = ',accu_e
|
||||
print*,'accu_s = ',accu_s
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine routine_test_s2_davidson
|
||||
implicit none
|
||||
double precision, allocatable :: H_jj(:),vec_tmp(:,:), energies(:) , s2(:)
|
||||
|
|
|
|||
|
|
@ -25,49 +25,43 @@ end
|
|||
|
||||
subroutine test
|
||||
implicit none
|
||||
integer :: h1,p1,h2,p2,i,j,istate
|
||||
double precision :: rdm, integral, accu,ref
|
||||
integer :: h1,p1,h2,p2,i,j,istate,s1,s2
|
||||
double precision :: rdm, integral, accu,ref, accu_new ,rdm_new
|
||||
double precision :: hmono, htwoe, hthree, htot
|
||||
accu = 0.d0
|
||||
accu_new = 0.d0
|
||||
do h1 = 1, mo_num
|
||||
do p1 = 1, mo_num
|
||||
do h2 = 1, mo_num
|
||||
do p2 = 1, mo_num
|
||||
integral = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
|
||||
rdm = tc_two_rdm(p1,h1,p2,h2)
|
||||
! if(dabs(rdm).gt.1.d-10)then
|
||||
! print*,h1,p1,h2,p2
|
||||
! print*,rdm,integral,rdm*integral
|
||||
! endif
|
||||
rdm = tc_two_rdm(p2,p1,h2,h1)
|
||||
accu += integral * rdm
|
||||
rdm_new = 0.d0
|
||||
do s2 = 1, 2
|
||||
do s1 = 1, 2
|
||||
rdm_new += tc_two_rdm_s1s2(p2,p1,h2,h1,s1,s2)
|
||||
enddo
|
||||
enddo
|
||||
accu_new += integral * rdm_new
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
accu *= 0.5d0
|
||||
print*,'accu = ',accu
|
||||
! print*,mo_bi_ortho_tc_two_e(2,15,2,1)
|
||||
! print*,mo_bi_ortho_tc_two_e(15,2,2,1)
|
||||
! print*,mo_bi_ortho_tc_two_e(2,1,2,15)
|
||||
! print*,mo_bi_ortho_tc_two_e(2,1,15,2)
|
||||
accu_new *= 0.5d0
|
||||
print*,'accu = ',accu
|
||||
print*,'accu_new = ',accu_new
|
||||
ref = 0.d0
|
||||
do i = 1, N_det
|
||||
do j = 1, N_det
|
||||
! if(i.eq.j)cycle
|
||||
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
|
||||
do istate = 1,N_states
|
||||
! print*,'i,j',i,j
|
||||
! print*,psi_l_coef_bi_ortho(i,istate) , psi_r_coef_bi_ortho(j,istate) , htwoe
|
||||
! print*,psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * htwoe
|
||||
! if(i.ne.j)then
|
||||
! print*,psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) , htwoe
|
||||
! print*,psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * htwoe
|
||||
! endif
|
||||
ref += psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * state_average_weight(istate) * htwoe
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,' ref = ',ref
|
||||
print*,' ref = ',ref
|
||||
print*,'delta= ',ref-accu
|
||||
|
||||
end
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist, (mo_num, mo_num, mo_num, mo_num)]
|
||||
BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist, (mo_num, mo_num, mo_num, mo_num)]
|
||||
&BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist_s1s2, (mo_num, mo_num, mo_num, mo_num, 2,2)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! tc_two_rdm_chemist(p,s,q,r) = <Phi| a^dagger_p a^dagger_q q_r a_s |Phi> = CHEMIST NOTATION
|
||||
|
|
@ -14,6 +15,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist, (mo_num, mo_num, mo_num,
|
|||
other_spin(2) = 1
|
||||
allocate(occ(N_int*bit_kind_size,2))
|
||||
tc_two_rdm_chemist = 0.d0
|
||||
tc_two_rdm_chemist_s1s2 = 0.d0
|
||||
|
||||
do i = 1, N_det ! psi_left
|
||||
do j = 1, N_det ! psi_right
|
||||
|
|
@ -21,14 +23,16 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist, (mo_num, mo_num, mo_num,
|
|||
if(degree.gt.2)cycle
|
||||
if(degree.gt.0)then
|
||||
! get excitation operators: from psi_det(j) --> psi_det(i)
|
||||
call get_excitation(psi_det(1,1,j),psi_det(1,1,i),exc,degree,phase,N_int)
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
contrib = psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * phase * state_average_weight(1)
|
||||
do istate = 2, N_states
|
||||
contrib += psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * phase * state_average_weight(istate)
|
||||
enddo
|
||||
! T_{j-->i} = a^p1_s1 a_h1_s1
|
||||
call get_excitation(psi_det(1,1,j),psi_det(1,1,i),exc,degree,phase,N_int)
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
contrib = psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * phase * state_average_weight(1)
|
||||
do istate = 2, N_states
|
||||
contrib += psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * phase * state_average_weight(istate)
|
||||
enddo
|
||||
if(degree == 2)then
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
|
||||
else if(degree==1)then
|
||||
! occupation of the determinant psi_det(j)
|
||||
call bitstring_to_list_ab(psi_det(1,1,j), occ, n_occ_ab, N_int)
|
||||
|
|
@ -40,6 +44,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist, (mo_num, mo_num, mo_num,
|
|||
h2 = m
|
||||
p2 = m
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
|
||||
enddo
|
||||
! run over the electrons of same spin than the excitation
|
||||
s2 = s1
|
||||
|
|
@ -48,6 +53,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist, (mo_num, mo_num, mo_num,
|
|||
h2 = m
|
||||
p2 = m
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
|
||||
enddo
|
||||
endif
|
||||
else if(degree == 0)then
|
||||
|
|
@ -69,6 +75,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist, (mo_num, mo_num, mo_num,
|
|||
h2 = m
|
||||
p2 = m
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
|
||||
enddo
|
||||
! run over the couple of alpha-alpha electrons
|
||||
s2 = s1
|
||||
|
|
@ -78,6 +85,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist, (mo_num, mo_num, mo_num,
|
|||
p2 = m
|
||||
if(h2.le.h1)cycle
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
|
||||
enddo
|
||||
enddo
|
||||
s1 = 2
|
||||
|
|
@ -92,6 +100,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist, (mo_num, mo_num, mo_num,
|
|||
p2 = m
|
||||
if(h2.le.h1)cycle
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
|
@ -124,12 +133,13 @@ subroutine update_tc_rdm(h1,p1,h2,p2,s1,s2,array,sze,contrib)
|
|||
end
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
|
||||
BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
|
||||
&BEGIN_PROVIDER [ double precision, tc_two_rdm_s1s2, (mo_num, mo_num, mo_num, mo_num,2,2)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! tc_two_rdm(p,q,s,r) = <Phi| a^dagger_p a^dagger_q q_r a_s |Phi> = PHYSICIST NOTATION
|
||||
END_DOC
|
||||
integer :: p,q,r,s
|
||||
integer :: p,q,r,s,s1,s2
|
||||
do r = 1, mo_num
|
||||
do q = 1, mo_num
|
||||
do s = 1, mo_num
|
||||
|
|
@ -139,5 +149,18 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
|
|||
enddo
|
||||
enddo
|
||||
enddo
|
||||
do s2 = 1, 2
|
||||
do s1 = 1, 2
|
||||
do r = 1, mo_num
|
||||
do q = 1, mo_num
|
||||
do s = 1, mo_num
|
||||
do p = 1, mo_num
|
||||
tc_two_rdm_s1s2(p,q,s,r,s1,s2) = tc_two_rdm_chemist_s1s2(p,s,q,r,s1,s2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user