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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable

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This commit is contained in:
Anthony Scemama 2023-08-30 15:21:32 +02:00
commit 2fe164af04
11 changed files with 403 additions and 147 deletions
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2
external/ezfio vendored

@ -1 +1 @@
Subproject commit ed1df9f3c1f51752656ca98da5693a4119add05c
Subproject commit d5805497fa0ef30e70e055cde1ecec2963303e93

2
external/irpf90 vendored

@ -1 +1 @@
Subproject commit 33ca5e1018f3bbb5e695e6ee558f5dac0753b271
Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102

149
src/casscf_tc_bi/grad_dm.irp.f
View File

@ -50,11 +50,13 @@
end do
end do
! print*,'DM grad'
do t=1,n_act_orb
tt=list_act(t)
do a=1,n_virt_orb
aa=list_virt(a)
indx = mat_idx_a_v(t,a)
! print*,indx,t,a
call gradvec_tc_ta(tt,aa,res_l, res_r)
do fff = 0,3
gradvec_tc_l(fff,indx)=res_l(fff)
@ -79,7 +81,28 @@ subroutine gradvec_tc_ia(i,a,res_l, res_r)
res_r = 0.d0
res_l(1) = -2 * mo_bi_ortho_tc_one_e(a,i)
res_r(1) = -2 * mo_bi_ortho_tc_one_e(i,a)
integer :: j,t,r,jj,tt,rr
do jj = 1, n_core_inact_orb
j = list_core_inact(jj)
res_r(2) += -2.d0 * ( 2.d0 * mo_bi_ortho_tc_two_e(j,i,j,a) - mo_bi_ortho_tc_two_e(i,j,j,a))
res_l(2) -= -2.d0 * ( 2.d0 * mo_bi_ortho_tc_two_e(j,a,j,i) - mo_bi_ortho_tc_two_e(j,a,i,j))
enddo
do tt = 1, n_act_orb
t = list_act(tt)
do rr = 1, n_act_orb
r = list_act(rr)
res_r(2) += -0.5d0 * ( &
tc_transition_matrix_mo(r,t,1,1) *(2.d0 * mo_bi_ortho_tc_two_e(r,i,t,a) - mo_bi_ortho_tc_two_e(i,r,t,a)) &
+tc_transition_matrix_mo(t,r,1,1) *(2.d0 * mo_bi_ortho_tc_two_e(t,i,r,a) - mo_bi_ortho_tc_two_e(i,t,r,a)) &
)
res_l(2) -= -0.5d0 * ( &
tc_transition_matrix_mo(t,r,1,1) *(2.d0 * mo_bi_ortho_tc_two_e(t,a,r,i) - mo_bi_ortho_tc_two_e(t,a,i,r)) &
+tc_transition_matrix_mo(r,t,1,1) *(2.d0 * mo_bi_ortho_tc_two_e(r,a,t,i) - mo_bi_ortho_tc_two_e(r,a,i,t)) &
)
enddo
enddo
res_r(0) = res_r(1) + res_r(2) + res_r(3)
res_l(0) = res_l(1) + res_l(2) + res_l(3)
end
subroutine gradvec_tc_it(i,t,res_l, res_r)
@ -93,19 +116,51 @@ subroutine gradvec_tc_it(i,t,res_l, res_r)
END_DOC
integer, intent(in) :: i,t
double precision, intent(out) :: res_l(0:3),res_r(0:3)
integer :: rr,r,ss,s,m,mm
double precision :: dm
integer :: rr,r,j,jj,u,uu,v,vv
res_r = 0.d0
res_l = 0.d0
res_r(1) += -2.d0 * mo_bi_ortho_tc_one_e(i,t)
res_l(1) += 2.D0 * mo_bi_ortho_tc_one_e(t,i)
res_l(1) -= -2.D0 * mo_bi_ortho_tc_one_e(t,i)
do rr = 1, n_act_orb
r = list_act(rr)
res_r(1) += mo_bi_ortho_tc_one_e(i,r) * tc_transition_matrix_mo(t,r,1,1)
res_l(1) += -mo_bi_ortho_tc_one_e(r,i) * tc_transition_matrix_mo(r,t,1,1)
res_l(1) -= mo_bi_ortho_tc_one_e(r,i) * tc_transition_matrix_mo(r,t,1,1)
enddo
do jj = 1, n_core_inact_orb
j = list_core_inact(jj)
res_r(2) += -2.d0 * (2d0 * mo_bi_ortho_tc_two_e(i,j,t,j) - mo_bi_ortho_tc_two_e(j,i,t,j))
res_l(2) -= -2.d0 * (2d0 * mo_bi_ortho_tc_two_e(t,j,i,j) - mo_bi_ortho_tc_two_e(t,j,j,i))
do rr = 1, n_act_orb
r = list_act(rr)
res_r(2) += tc_transition_matrix_mo(t,r,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(i,j,r,j) - mo_bi_ortho_tc_two_e(i,j,j,r))
res_l(2) -= tc_transition_matrix_mo(r,t,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(r,j,i,j) - mo_bi_ortho_tc_two_e(j,r,j,i))
enddo
enddo
do rr = 1, n_act_orb
r = list_act(rr)
do uu = 1, n_act_orb
u = list_act(uu)
res_r(2) += -0.5d0 * ( &
tc_transition_matrix_mo(u,r,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(u,i,r,t) - mo_bi_ortho_tc_two_e(u,i,t,r)) &
+ tc_transition_matrix_mo(r,u,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(i,r,t,u) - mo_bi_ortho_tc_two_e(i,r,u,t)) &
)
res_l(2) -= -0.5d0 * ( &
tc_transition_matrix_mo(r,u,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(r,t,u,i) - mo_bi_ortho_tc_two_e(t,r,u,i)) &
+ tc_transition_matrix_mo(u,r,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(t,u,i,r) - mo_bi_ortho_tc_two_e(u,t,i,r)) &
)
do vv = 1, n_act_orb
v = list_act(vv)
res_r(2) += 0.5d0 * ( &
mo_bi_ortho_tc_two_e(i,r,v,u) * tc_two_rdm(t,r,v,u) + mo_bi_ortho_tc_two_e(r,i,v,u) * tc_two_rdm(r,t,v,u) )
res_l(2) -= 0.5d0 * ( &
mo_bi_ortho_tc_two_e(v,u,i,r) * tc_two_rdm(v,u,t,r) + mo_bi_ortho_tc_two_e(v,u,r,i) * tc_two_rdm(v,u,r,t) )
enddo
enddo
enddo
res_r(0) = res_r(1) + res_r(2) + res_r(3)
res_l(0) = res_l(1) + res_l(2) + res_l(3)
end
subroutine gradvec_tc_ta(t,a,res_l, res_r)
@ -119,14 +174,90 @@ subroutine gradvec_tc_ta(t,a,res_l, res_r)
END_DOC
integer, intent(in) :: t,a
double precision, intent(out) :: res_l(0:3),res_r(0:3)
integer :: rr,r,m
double precision :: dm
integer :: rr,r,j,jj,u,uu,v,vv
double precision :: res_r_inact_test, res_r_act_test
double precision :: res_l_inact_test, res_l_act_test
res_r = 0.d0
res_l = 0.d0
do rr = 1, n_act_orb
r = list_act(rr)
res_l(1) += mo_bi_ortho_tc_one_e(a,r) * tc_transition_matrix_mo(t,r,1,1)
res_r(1) += -mo_bi_ortho_tc_one_e(r,a) * tc_transition_matrix_mo(r,t,1,1)
res_r(1) -= mo_bi_ortho_tc_one_e(r,a) * tc_transition_matrix_mo(r,t,1,1)
enddo
res_r_inact_test = 0.d0
res_l_inact_test = 0.d0
do jj = 1, n_core_inact_orb
j = list_core_inact(jj)
do rr = 1, n_act_orb
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))
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
res_r_act_test = 0.d0
res_l_act_test = 0.d0
do rr = 1, n_act_orb
r = list_act(rr)
do vv = 1, n_act_orb
v = list_act(vv)
do uu = 1, n_act_orb
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) &
+mo_bi_ortho_tc_two_e(a,u,v,r) * tc_two_rdm(u,t,r,v))
enddo
enddo
enddo
res_r_act_test *= 0.5d0
res_l_act_test *= 0.5d0
res_r(2) = res_r_inact_test + res_r_act_test
res_l(2) = res_l_inact_test + res_l_act_test
integer :: m,x,y
double precision :: res_r_inact, res_r_act
if(.False.)then
! test quantities
res_r_inact = 0.d0
res_r_act = 0.d0
do m = 1, mo_num
do x = 1, mo_num
do jj = 1, n_core_inact_orb
j = list_core_inact(jj)
res_r_inact += 0.5d0 * mo_bi_ortho_tc_two_e(t,j,m,x) * tc_two_rdm(a,j,m,x) &
-0.5d0 * mo_bi_ortho_tc_two_e(m,j,a,x) * tc_two_rdm(m,j,t,x) &
+0.5d0 * mo_bi_ortho_tc_two_e(j,t,m,x) * tc_two_rdm(j,a,m,x) &
-0.5d0 * mo_bi_ortho_tc_two_e(x,j,m,a) * tc_two_rdm(x,j,m,t)
enddo
do rr = 1, n_act_orb
r = list_act(rr)
res_r_act += 0.5d0 * mo_bi_ortho_tc_two_e(t,r,m,x) * tc_two_rdm(a,r,m,x) &
-0.5d0 * mo_bi_ortho_tc_two_e(m,r,a,x) * tc_two_rdm(m,r,t,x) &
+0.5d0 * mo_bi_ortho_tc_two_e(r,t,m,x) * tc_two_rdm(r,a,m,x) &
-0.5d0 * mo_bi_ortho_tc_two_e(x,r,m,a) * tc_two_rdm(x,r,m,t)
enddo
enddo
enddo
if(dabs(res_r_inact).gt.1.d-12)then
if(dabs(res_r_inact_test - res_r_inact).gt.1.d-10)then
print*,'inact'
print*,'t,a',t,a
print*,res_r_inact_test , res_r_inact, dabs(res_r_inact_test - res_r_inact)
endif
endif
if(dabs(res_r_act).gt.1.d-12)then
if(dabs(res_r_act_test - res_r_act).gt.1.d-10)then
print*,'act'
print*,'t,a',t,a
print*,res_r_act_test , res_r_act, dabs(res_r_act_test - res_r_act)
endif
endif
endif
res_r(0) = res_r(1) + res_r(2) + res_r(3)
res_l(0) = res_l(1) + res_l(2) + res_l(3)
end

2
src/casscf_tc_bi/grad_old.irp.f
View File

@ -39,11 +39,13 @@
enddo
enddo
! print*,'old grad'
do tt = 1, n_act_orb
ihole = list_act(tt)
do aa = 1, n_virt_orb
ipart = list_virt(aa)
indx = mat_idx_a_v(tt,aa)
! print*,indx,tt,aa
call calc_grad_elem_h_tc(ihole,ipart,res_l, res_r)
do ll = 0, 3
gradvec_detail_left_old (ll,indx)=res_l(ll)

4
src/mo_optimization/EZFIO.cfg
View File

@ -2,7 +2,7 @@
type: character*(32)
doc: Define the kind of hessian for the orbital optimization full : full hessian, diag : diagonal hessian, none : no hessian
interface: ezfio,provider,ocaml
default: full
default: diag
[n_det_max_opt]
type: integer
@ -14,7 +14,7 @@ default: 200000
type: integer
doc: Maximal number of iterations for the orbital optimization
interface: ezfio,provider,ocaml
default: 20
default: 10
[thresh_opt_max_elem_grad]
type: double precision

2
src/mo_optimization/optimization.irp.f → src/mo_optimization/cipsi_orb_opt.irp.f
View File

@ -15,7 +15,7 @@ subroutine run_optimization
logical :: not_converged
character (len=100) :: filename
PROVIDE psi_det psi_coef mo_two_e_integrals_in_map
PROVIDE psi_det psi_coef mo_two_e_integrals_in_map ao_pseudo_integrals
not_converged = .True.
nb_iter = 0

17
src/mo_optimization/state_average_energy.irp.f
View File

@ -39,17 +39,24 @@ subroutine state_average_energy(energy)
double precision :: get_two_e_integral
double precision :: mono_e, bi_e
integer :: i,j,k,l
energy = nuclear_repulsion
! mono electronic part
!$OMP PARALLEL DEFAULT(NONE) PRIVATE(i,j,k,l,mono_e, bi_e) &
!$OMP SHARED(mo_num, mo_integrals_map, two_e_dm_mo, one_e_dm_mo, energy, &
!$OMP mo_one_e_integrals)
mono_e = 0d0
!$OMP DO
do j = 1, mo_num
do i = 1, mo_num
mono_e = mono_e + mo_one_e_integrals(i,j) * one_e_dm_mo(i,j)
enddo
enddo
!$OMP END DO NOWAIT
! bi electronic part
bi_e = 0d0
!$OMP DO
do l = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -59,13 +66,17 @@ subroutine state_average_energy(energy)
enddo
enddo
enddo
!$OMP END DO
! State average energy
energy = mono_e + 0.5d0 * bi_e + nuclear_repulsion
!$OMP CRITICAL
energy = energy + mono_e + 0.5d0 * bi_e
!$OMP END CRITICAL
!$OMP END PARALLEL
! Check
!call print_energy_components
print*,'State average energy:', energy
!print*,ci_energy

37
src/tc_bi_ortho/two_rdm_naive.irp.f
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@ -1,7 +1,7 @@
BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist, (mo_num, mo_num, mo_num, mo_num)]
implicit none
BEGIN_DOC
! tc_two_rdm(p,s,q,r) = <Phi| a^dager_p
! tc_two_rdm_chemist(p,s,q,r) = <Phi| a^dagger_p a^dagger_q q_r a_s |Phi> = CHEMIST NOTATION
END_DOC
integer :: i,j,istate,m,mm,nn
integer :: exc(0:2,2,2)
@ -13,7 +13,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
other_spin(1) = 2
other_spin(2) = 1
allocate(occ(N_int*bit_kind_size,2))
tc_two_rdm = 0.d0
tc_two_rdm_chemist = 0.d0
do i = 1, N_det ! psi_left
do j = 1, N_det ! psi_right
@ -28,7 +28,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
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,mo_num,contrib)
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,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)
@ -39,7 +39,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
m = occ(mm,s2)
h2 = m
p2 = m
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm,mo_num,contrib)
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
enddo
! run over the electrons of same spin than the excitation
s2 = s1
@ -47,7 +47,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
m = occ(mm,s2)
h2 = m
p2 = m
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm,mo_num,contrib)
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
enddo
endif
else if(degree == 0)then
@ -68,7 +68,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
m = occ(mm,s2)
h2 = m
p2 = m
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm,mo_num,contrib)
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
enddo
! run over the couple of alpha-alpha electrons
s2 = s1
@ -77,7 +77,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
h2 = m
p2 = m
if(h2.le.h1)cycle
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm,mo_num,contrib)
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
enddo
enddo
s1 = 2
@ -91,7 +91,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
h2 = m
p2 = m
if(h2.le.h1)cycle
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm,mo_num,contrib)
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
enddo
enddo
endif
@ -122,3 +122,22 @@ subroutine update_tc_rdm(h1,p1,h2,p2,s1,s2,array,sze,contrib)
endif
end
BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
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
do r = 1, mo_num
do q = 1, mo_num
do s = 1, mo_num
do p = 1, mo_num
tc_two_rdm(p,q,s,r) = tc_two_rdm_chemist(p,s,q,r)
enddo
enddo
enddo
enddo
END_PROVIDER

10
src/two_body_rdm/state_av_act_2rdm.irp.f
View File

@ -17,12 +17,12 @@
state_weights = state_average_weight
integer :: ispin
! condition for alpha/beta spin
print*,''
print*,''
print*,''
print*,'providint state_av_act_2_rdm_ab_mo '
! print*,''
! print*,''
! print*,''
! print*,'Providing state_av_act_2_rdm_ab_mo '
ispin = 3
print*,'ispin = ',ispin
! print*,'ispin = ',ispin
state_av_act_2_rdm_ab_mo = 0.d0
call wall_time(wall_1)
double precision :: wall_1, wall_2

320
src/two_body_rdm/state_av_full_orb_2_rdm.irp.f
View File

@ -4,7 +4,7 @@
state_av_full_occ_2_rdm_ab_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb
BEGIN_DOC
! state_av_full_occ_2_rdm_ab_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/beta + beta/alpha electrons
! state_av_full_occ_2_rdm_ab_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/beta + beta/alpha electrons
!
! = \sum_{istate} w(istate) * <Psi_{istate}| a^{\dagger}_{i,alpha} a^{\dagger}_{j,beta} a_{l,beta} a_{k,alpha} |Psi_{istate}>
!
@ -12,11 +12,19 @@
!
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha} * N_{\beta} * 2
!
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
!
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
END_DOC
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
!
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
END_DOC
PROVIDE n_core_orb list_core
state_av_full_occ_2_rdm_ab_mo = 0.d0
!$OMP PARALLEL PRIVATE(i,j,k,l,iorb,jorb,korb,lorb) &
!$OMP DEFAULT(NONE) SHARED(n_act_orb, n_inact_orb, n_core_orb, &
!$OMP list_core, list_act, list_inact, no_core_density, &
!$OMP one_e_dm_mo_alpha_average, one_e_dm_mo_beta_average, &
!$OMP state_av_act_2_rdm_ab_mo, state_av_full_occ_2_rdm_ab_mo)
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -25,15 +33,17 @@
korb = list_act(k)
do l = 1, n_act_orb
lorb = list_act(l)
! alph beta alph beta
state_av_full_occ_2_rdm_ab_mo(lorb,korb,jorb,iorb) = &
! alph beta alph beta
state_av_full_occ_2_rdm_ab_mo(lorb,korb,jorb,iorb) = &
state_av_act_2_rdm_ab_mo(l,k,j,i)
enddo
enddo
enddo
enddo
!! BETA ACTIVE - ALPHA inactive
!!
!$OMP END DO
!! BETA ACTIVE - ALPHA inactive
!!
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -45,9 +55,11 @@
enddo
enddo
enddo
!$OMP END DO
!! ALPHA ACTIVE - BETA inactive
!!
!! ALPHA ACTIVE - BETA inactive
!!
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -59,9 +71,11 @@
enddo
enddo
enddo
!$OMP END DO
!! ALPHA INACTIVE - BETA INACTIVE
!!
!! ALPHA INACTIVE - BETA INACTIVE
!!
!$OMP DO
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
@ -70,13 +84,15 @@
state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb) = 2.D0
enddo
enddo
!$OMP END DO
!!!!!!!!!!!!
!!!!!!!!!!!! if "no_core_density" then you don't put the core part
!!!!!!!!!!!! CAN BE USED
!!!!!!!!!!!! if "no_core_density" then you don't put the core part
!!!!!!!!!!!! CAN BE USED
if (.not.no_core_density)then
!! BETA ACTIVE - ALPHA CORE
!!
!! BETA ACTIVE - ALPHA CORE
!!
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -88,9 +104,11 @@
enddo
enddo
enddo
!$OMP END DO
!! ALPHA ACTIVE - BETA CORE
!!
!!
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -102,9 +120,11 @@
enddo
enddo
enddo
!$OMP END DO
!! ALPHA CORE - BETA CORE
!!
!! ALPHA CORE - BETA CORE
!!
!$OMP DO
do j = 1, n_core_orb
jorb = list_core(j)
do k = 1, n_core_orb
@ -113,9 +133,11 @@
state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb) = 2.D0
enddo
enddo
!$OMP END DO
endif
END_PROVIDER
!$OMP END PARALLEL
END_PROVIDER
BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_aa_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)]
@ -123,7 +145,7 @@
state_av_full_occ_2_rdm_aa_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb
BEGIN_DOC
! state_av_full_occ_2_rdm_aa_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/alpha electrons
! state_av_full_occ_2_rdm_aa_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/alpha electrons
!
! = \sum_{istate} w(istate) * <Psi_{istate}| a^{\dagger}_{i,alpha} a^{\dagger}_{j,alpha} a_{l,alpha} a_{k,alpha} |Psi_{istate}>
!
@ -131,13 +153,20 @@
!
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha} * (N_{\alpha} - 1)
!
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
!
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
END_DOC
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
END_DOC
PROVIDE n_core_orb list_core
!$OMP PARALLEL PRIVATE(i,j,k,l,iorb,jorb,korb,lorb) &
!$OMP DEFAULT(NONE) SHARED(n_act_orb, n_inact_orb, n_core_orb, &
!$OMP list_core, list_act, list_inact, no_core_density, &
!$OMP one_e_dm_mo_alpha_average, one_e_dm_mo_beta_average, &
!$OMP state_av_act_2_rdm_aa_mo, state_av_full_occ_2_rdm_aa_mo)
!! PURE ACTIVE PART ALPHA-ALPHA
!!
!!
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -152,74 +181,84 @@
enddo
enddo
enddo
!! ALPHA ACTIVE - ALPHA inactive
!!
!$OMP END DO
!! ALPHA ACTIVE - ALPHA inactive
!!
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
do k = 1, n_inact_orb
korb = list_inact(k)
! 1 2 1 2 : DIRECT TERM
! 1 2 1 2 : DIRECT TERM
state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM
! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo
enddo
enddo
!$OMP END DO
!! ALPHA INACTIVE - ALPHA INACTIVE
!! ALPHA INACTIVE - ALPHA INACTIVE
!$OMP DO
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
korb = list_inact(k)
state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 1.0d0
state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo
enddo
!$OMP END DO
!!!!!!!!!!
!!!!!!!!!! if "no_core_density" then you don't put the core part
!!!!!!!!!! CAN BE USED
!!!!!!!!!! if "no_core_density" then you don't put the core part
!!!!!!!!!! CAN BE USED
if (.not.no_core_density)then
!! ALPHA ACTIVE - ALPHA CORE
!! ALPHA ACTIVE - ALPHA CORE
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
do k = 1, n_core_orb
korb = list_core(k)
! 1 2 1 2 : DIRECT TERM
! 1 2 1 2 : DIRECT TERM
state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM
! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo
enddo
enddo
!! ALPHA CORE - ALPHA CORE
!$OMP END DO
!! ALPHA CORE - ALPHA CORE
!$OMP DO
do j = 1, n_core_orb
jorb = list_core(j)
do k = 1, n_core_orb
korb = list_core(k)
state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 1.0d0
state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo
enddo
!$OMP END DO
endif
END_PROVIDER
!$OMP END PARALLEL
END_PROVIDER
BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_bb_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)]
implicit none
state_av_full_occ_2_rdm_bb_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb
BEGIN_DOC
! state_av_full_occ_2_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons
! state_av_full_occ_2_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons
!
! = \sum_{istate} w(istate) * <Psi_{istate}| a^{\dagger}_{i,beta} a^{\dagger}_{j,beta} a_{l,beta} a_{k,beta} |Psi_{istate}>
!
@ -227,13 +266,20 @@
!
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\beta} * (N_{\beta} - 1)
!
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
!
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
END_DOC
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
END_DOC
PROVIDE n_core_orb list_core
!$OMP PARALLEL PRIVATE(i,j,k,l,iorb,jorb,korb,lorb) &
!$OMP DEFAULT(NONE) SHARED(n_act_orb, n_inact_orb, n_core_orb, &
!$OMP list_core, list_act, list_inact, no_core_density, &
!$OMP one_e_dm_mo_alpha_average, one_e_dm_mo_beta_average, &
!$OMP state_av_act_2_rdm_bb_mo, state_av_full_occ_2_rdm_bb_mo)
!! PURE ACTIVE PART beta-beta
!!
!!
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -242,80 +288,90 @@
korb = list_act(k)
do l = 1, n_act_orb
lorb = list_act(l)
state_av_full_occ_2_rdm_bb_mo(lorb,korb,jorb,iorb) = &
state_av_full_occ_2_rdm_bb_mo(lorb,korb,jorb,iorb) = &
state_av_act_2_rdm_bb_mo(l,k,j,i)
enddo
enddo
enddo
enddo
!! beta ACTIVE - beta inactive
!!
!$OMP END DO
!! beta ACTIVE - beta inactive
!!
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
do k = 1, n_inact_orb
korb = list_inact(k)
! 1 2 1 2 : DIRECT TERM
! 1 2 1 2 : DIRECT TERM
state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM
! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
enddo
enddo
enddo
!$OMP END DO
!! beta INACTIVE - beta INACTIVE
!! beta INACTIVE - beta INACTIVE
!$OMP DO
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
korb = list_inact(k)
state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 1.0d0
state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo
enddo
!$OMP END DO
!!!!!!!!!!!!
!!!!!!!!!!!! if "no_core_density" then you don't put the core part
!!!!!!!!!!!! CAN BE USED
!!!!!!!!!!!! if "no_core_density" then you don't put the core part
!!!!!!!!!!!! CAN BE USED
if (.not.no_core_density)then
!! beta ACTIVE - beta CORE
!! beta ACTIVE - beta CORE
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
do k = 1, n_core_orb
korb = list_core(k)
! 1 2 1 2 : DIRECT TERM
! 1 2 1 2 : DIRECT TERM
state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM
! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
enddo
enddo
enddo
!! beta CORE - beta CORE
!$OMP END DO
!! beta CORE - beta CORE
!$OMP DO
do j = 1, n_core_orb
jorb = list_core(j)
do k = 1, n_core_orb
korb = list_core(k)
state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 1.0d0
state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo
enddo
!$OMP END DO
endif
!$OMP END PARALLEL
END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_spin_trace_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)]
implicit none
state_av_full_occ_2_rdm_spin_trace_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb
BEGIN_DOC
! state_av_full_occ_2_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons
! state_av_full_occ_2_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons
!
! = \sum_{istate} w(istate) * \sum_{sigma,sigma'} <Psi_{istate}| a^{\dagger}_{i,sigma} a^{\dagger'}_{j,sigma} a_{l,sigma'} a_{k,sigma} |Psi_{istate}>
!
@ -324,14 +380,22 @@
!
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{elec} * (N_{elec} - 1)
!
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
!
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
END_DOC
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
END_DOC
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
PROVIDE n_core_orb list_core
!$OMP PARALLEL PRIVATE(i,j,k,l,iorb,jorb,korb,lorb) &
!$OMP DEFAULT(NONE) SHARED(n_act_orb, n_inact_orb, n_core_orb, &
!$OMP list_core, list_act, list_inact, no_core_density, &
!$OMP one_e_dm_mo_alpha_average, one_e_dm_mo_beta_average, &
!$OMP state_av_act_2_rdm_spin_trace_mo, state_av_full_occ_2_rdm_spin_trace_mo)
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!! PURE ACTIVE PART SPIN-TRACE
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -340,128 +404,146 @@
korb = list_act(k)
do l = 1, n_act_orb
lorb = list_act(l)
state_av_full_occ_2_rdm_spin_trace_mo(lorb,korb,jorb,iorb) += &
state_av_full_occ_2_rdm_spin_trace_mo(lorb,korb,jorb,iorb) += &
state_av_act_2_rdm_spin_trace_mo(l,k,j,i)
enddo
enddo
enddo
enddo
!$OMP END DO
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!!!!! BETA-BETA !!!!!
!! beta ACTIVE - beta inactive
!! beta ACTIVE - beta inactive
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
do k = 1, n_inact_orb
korb = list_inact(k)
! 1 2 1 2 : DIRECT TERM
! 1 2 1 2 : DIRECT TERM
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM
! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
enddo
enddo
enddo
!! beta INACTIVE - beta INACTIVE
!$OMP END DO
!! beta INACTIVE - beta INACTIVE
!$OMP DO
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
korb = list_inact(k)
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo
enddo
!$OMP END DO
if (.not.no_core_density)then
!! beta ACTIVE - beta CORE
!! beta ACTIVE - beta CORE
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
do k = 1, n_core_orb
korb = list_core(k)
! 1 2 1 2 : DIRECT TERM
! 1 2 1 2 : DIRECT TERM
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM
! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
enddo
enddo
enddo
!! beta CORE - beta CORE
!$OMP END DO
!! beta CORE - beta CORE
!$OMP DO
do j = 1, n_core_orb
jorb = list_core(j)
do k = 1, n_core_orb
korb = list_core(k)
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo
enddo
!$OMP END DO
endif
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!!!!! ALPHA-ALPHA !!!!!
!! ALPHA ACTIVE - ALPHA inactive
!! ALPHA ACTIVE - ALPHA inactive
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
do k = 1, n_inact_orb
korb = list_inact(k)
! 1 2 1 2 : DIRECT TERM
! 1 2 1 2 : DIRECT TERM
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM
! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo
enddo
enddo
!! ALPHA INACTIVE - ALPHA INACTIVE
!$OMP END DO
!! ALPHA INACTIVE - ALPHA INACTIVE
!$OMP DO
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
korb = list_inact(k)
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo
enddo
!$OMP END DO
if (.not.no_core_density)then
!! ALPHA ACTIVE - ALPHA CORE
!! ALPHA ACTIVE - ALPHA CORE
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
do k = 1, n_core_orb
korb = list_core(k)
! 1 2 1 2 : DIRECT TERM
! 1 2 1 2 : DIRECT TERM
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM
! 1 2 1 2 : EXCHANGE TERM
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo
enddo
enddo
!! ALPHA CORE - ALPHA CORE
!$OMP END DO
!! ALPHA CORE - ALPHA CORE
!$OMP DO
do j = 1, n_core_orb
jorb = list_core(j)
do k = 1, n_core_orb
korb = list_core(k)
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo
enddo
!$OMP END DO
endif
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!!!!! ALPHA-BETA + BETA-ALPHA !!!!!
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
@ -474,14 +556,16 @@
! beta alph beta alph
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
! BETA INACTIVE - ALPHA ACTIVE
! beta alph beta alpha
! beta alph beta alpha
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
! alph beta alph beta
! alph beta alph beta
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo
enddo
enddo
!! ALPHA INACTIVE - BETA INACTIVE
!$OMP END DO
!! ALPHA INACTIVE - BETA INACTIVE
!$OMP DO
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
@ -491,31 +575,35 @@
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb) += 1.0d0
enddo
enddo
!$OMP END DO
!!!!!!!!!!!!
!!!!!!!!!!!! if "no_core_density" then you don't put the core part
!!!!!!!!!!!! CAN BE USED
!!!!!!!!!!!! if "no_core_density" then you don't put the core part
!!!!!!!!!!!! CAN BE USED
if (.not.no_core_density)then
!$OMP DO
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
do k = 1, n_core_orb
korb = list_core(k)
!! BETA ACTIVE - ALPHA CORE
!! BETA ACTIVE - ALPHA CORE
! alph beta alph beta
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 1.0D0 * one_e_dm_mo_beta_average(jorb,iorb)
! beta alph beta alph
! beta alph beta alph
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0D0 * one_e_dm_mo_beta_average(jorb,iorb)
!! ALPHA ACTIVE - BETA CORE
!! ALPHA ACTIVE - BETA CORE
! alph beta alph beta
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0D0 * one_e_dm_mo_alpha_average(jorb,iorb)
! beta alph beta alph
! beta alph beta alph
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 1.0D0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo
enddo
enddo
!! ALPHA CORE - BETA CORE
!$OMP END DO
!! ALPHA CORE - BETA CORE
!$OMP DO
do j = 1, n_core_orb
jorb = list_core(j)
do k = 1, n_core_orb
@ -525,7 +613,9 @@
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb) += 1.0D0
enddo
enddo
!$OMP END DO
endif
!$OMP END PARALLEL
END_PROVIDER
END_PROVIDER

5
src/two_body_rdm/two_e_dm_mo.irp.f
View File

@ -16,6 +16,9 @@ BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)]
two_e_dm_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
!$OMP PARALLEL DO PRIVATE(i,j,k,l,iorb,jorb,korb,lorb) &
!$OMP DEFAULT(NONE) SHARED(n_core_inact_act_orb, list_core_inact_act, &
!$OMP two_e_dm_mo, state_av_full_occ_2_rdm_spin_trace_mo)
do l=1,n_core_inact_act_orb
lorb = list_core_inact_act(l)
do k=1,n_core_inact_act_orb
@ -29,7 +32,7 @@ BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)]
enddo
enddo
enddo
two_e_dm_mo(:,:,:,:) = two_e_dm_mo(:,:,:,:)
!$OMP END PARALLEL DO
END_PROVIDER