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only active and full 2 rdms are ok

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This commit is contained in:
Emmanuel Giner 2020-03-19 15:57:49 +01:00
parent 3e0ada9538
commit c3f181c454
10 changed files with 2163 additions and 18 deletions
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37
src/determinants/cas_one_e_rdm.irp.f Normal file
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@ -0,0 +1,37 @@
BEGIN_PROVIDER [double precision, one_e_act_dm_beta_mo_for_dft, (n_act_orb,n_act_orb,N_states)]
implicit none
BEGIN_DOC
! one_e_act_dm_beta_mo_for_dft = pure ACTIVE part of the ONE ELECTRON REDUCED DENSITY MATRIX for the BETA ELECTRONS
END_DOC
integer :: i,j,ii,jj,istate
do istate = 1, N_states
do ii = 1, n_act_orb
i = list_act(ii)
do jj = 1, n_act_orb
j = list_act(jj)
one_e_act_dm_beta_mo_for_dft(jj,ii,istate) = one_e_dm_mo_beta(j,i,istate)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, one_e_act_dm_alpha_mo_for_dft, (n_act_orb,n_act_orb,N_states)]
implicit none
BEGIN_DOC
! one_e_act_dm_alpha_mo_for_dft = pure ACTIVE part of the ONE ELECTRON REDUCED DENSITY MATRIX for the ALPHA ELECTRONS
END_DOC
integer :: i,j,ii,jj,istate
do istate = 1, N_states
do ii = 1, n_act_orb
i = list_act(ii)
do jj = 1, n_act_orb
j = list_act(jj)
one_e_act_dm_alpha_mo_for_dft(jj,ii,istate) = one_e_dm_mo_alpha(j,i,istate)
enddo
enddo
enddo
END_PROVIDER

1
src/two_body_rdm/NEED
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@ -1 +1,2 @@
davidson_undressed
density_for_dft

1
src/two_body_rdm/all_states_act_2_rdm_dav_routines.irp.f
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@ -474,6 +474,7 @@ subroutine orb_range_all_states_two_rdm_work_$N_int(big_array,dim1,norb,list_orb
c_contrib(l) = c_1(l) * c_1(l)
enddo
call orb_range_diagonal_contrib_to_all_two_rdm_dm_all_states(tmp_det,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
end do

25
src/two_body_rdm/all_states_act_2_rdm_prov.irp.f
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@ -3,22 +3,20 @@
BEGIN_PROVIDER [double precision, all_states_act_two_rdm_alpha_alpha_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
implicit none
double precision, allocatable :: state_weights(:)
BEGIN_DOC
! all_states_act_two_rdm_alpha_alpha_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha electrons
!
! <Psi| a^{\dagger}_{i \alpha} a^{\dagger}_{j \alpha} a_{l \alpha} a_{k \alpha} |Psi>
! 1/2 * <Psi| a^{\dagger}_{i \alpha} a^{\dagger}_{j \alpha} a_{l \alpha} a_{k \alpha} |Psi>
!
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
END_DOC
allocate(state_weights(N_states))
state_weights = 1.d0/dble(N_states)
integer :: ispin
! condition for alpha/beta spin
ispin = 1
all_states_act_two_rdm_alpha_alpha_mo = 0.D0
call orb_range_all_states_two_rdm(all_states_act_two_rdm_alpha_alpha_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
END_PROVIDER
BEGIN_PROVIDER [double precision, all_states_act_two_rdm_beta_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
@ -30,9 +28,6 @@
!
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
END_DOC
double precision, allocatable :: state_weights(:)
allocate(state_weights(N_states))
state_weights = 1.d0/dble(N_states)
integer :: ispin
! condition for alpha/beta spin
ispin = 2
@ -43,16 +38,19 @@
BEGIN_PROVIDER [double precision, all_states_act_two_rdm_alpha_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
implicit none
double precision, allocatable :: state_weights(:)
BEGIN_DOC
! all_states_act_two_rdm_alpha_beta_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons
!
! <Psi| a^{\dagger}_{i \alpha} a^{\dagger}_{j \beta} a_{l \beta} a_{k \alpha} |Psi>
!
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
!
! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is alpha, electron 2 is beta
!
! all_states_act_two_rdm_alpha_beta_mo(i,j,k,l,istate) = i:alpha, j:beta, j:alpha, l:beta
!
! Therefore you don't necessayr have symmetry between electron 1 and 2
END_DOC
allocate(state_weights(N_states))
state_weights = 1.d0/dble(N_states)
integer :: ispin
! condition for alpha/beta spin
print*,''
@ -82,16 +80,11 @@
!
! with ii = list_act(i), jj = list_act(j), kk = list_act(k), ll = list_act(l)
END_DOC
double precision, allocatable :: state_weights(:)
allocate(state_weights(N_states))
state_weights = 1.d0/dble(N_states)
integer :: ispin
integer :: ispin,i,j,k,l,istate
! condition for alpha/beta spin
ispin = 4
all_states_act_two_rdm_spin_trace_mo = 0.d0
integer :: i
call orb_range_all_states_two_rdm(all_states_act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
END_PROVIDER

8
src/two_body_rdm/all_states_act_2_rdm_update_routines.irp.f
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@ -59,7 +59,7 @@
det_1_act(i,1) = iand(det_1(i,1),orb_bitmask(i))
det_1_act(i,2) = iand(det_1(i,2),orb_bitmask(i))
enddo
alpha_alpha = .False.
beta_beta = .False.
alpha_beta = .False.
@ -73,6 +73,7 @@
else if(ispin == 4)then
spin_trace = .True.
endif
! call debug_det(det_1_act,N_int)
call bitstring_to_list_ab(det_1_act, occ, n_occ_ab, N_int)
logical :: is_integer_in_string
integer :: i1,i2
@ -84,7 +85,9 @@
i2 = occ(j,2)
h1 = list_orb_reverse(i1)
h2 = list_orb_reverse(i2)
big_array(h1,h2,h1,h2,istate) += c_1(istate)
! If alpha/beta, electron 1 is alpha, electron 2 is beta
! Therefore you don't necessayr have symmetry between electron 1 and 2
big_array(h1,h2,h1,h2,istate) += 1.0d0 * c_1(istate)
enddo
enddo
enddo
@ -101,6 +104,7 @@
enddo
enddo
enddo
! pause
else if (beta_beta)then
do istate = 1, N_st
do i = 1, n_occ_ab(2)

538
src/two_body_rdm/all_states_full_2_rdm_prov.irp.f Normal file
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@ -0,0 +1,538 @@
BEGIN_PROVIDER [double precision, all_states_full_two_rdm_alpha_beta_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)]
implicit none
all_states_full_two_rdm_alpha_beta_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
BEGIN_DOC
! all_states_full_two_rdm_alpha_beta_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons
!
! <Psi| a^{\dagger}_{i \alpha} a^{\dagger}_{j \beta} a_{l \beta} a_{k \alpha} |Psi>
!
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
!
! BUT THE STRUCTURE OF THE TWO-RDM ON THE RANGE OF OCCUPIED MOS (CORE+INACT+ACT) BECAUSE IT CAN BE CONVENIENT FOR SOME APPLICATIONS
!
! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is ALPHA, electron 2 is BETA
!
! all_states_act_two_rdm_alpha_beta_mo(i,j,k,l,istate) = i:alpha, j:beta, j:alpha, l:beta
!
! Therefore you don't necessary have symmetry between electron 1 and 2
!
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
END_DOC
all_states_full_two_rdm_alpha_beta_mo = 0.d0
do istate = 1, N_states
!! PURE ACTIVE PART ALPHA-BETA
!!
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
do k = 1, n_act_orb
korb = list_act(k)
do l = 1, n_act_orb
lorb = list_act(l)
! alph beta alph beta
all_states_full_two_rdm_alpha_beta_mo(lorb,korb,jorb,iorb,istate) = &
all_states_act_two_rdm_alpha_beta_mo(l,k,j,i,istate)
enddo
enddo
enddo
enddo
!! BETA ACTIVE - ALPHA inactive
!!
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)
! alph beta alph beta
all_states_full_two_rdm_alpha_beta_mo(korb,jorb,korb,iorb,istate) = one_e_dm_mo_beta(jorb,iorb,istate)
enddo
enddo
enddo
!! ALPHA ACTIVE - BETA inactive
!!
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)
! alph beta alph beta
all_states_full_two_rdm_alpha_beta_mo(jorb,korb,iorb,korb,istate) = one_e_dm_mo_alpha(jorb,iorb,istate)
enddo
enddo
enddo
!! ALPHA INACTIVE - BETA INACTIVE
!!
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
korb = list_inact(k)
! alph beta alph beta
all_states_full_two_rdm_alpha_beta_mo(korb,jorb,korb,jorb,istate) = 1.D0
enddo
enddo
!!!!!!!!!!!!
!!!!!!!!!!!! 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
!!
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)
! alph beta alph beta
all_states_full_two_rdm_alpha_beta_mo(korb,jorb,korb,iorb,istate) = one_e_dm_mo_beta(jorb,iorb,istate)
enddo
enddo
enddo
!! ALPHA ACTIVE - BETA CORE
!!
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)
! alph beta alph beta
all_states_full_two_rdm_alpha_beta_mo(jorb,korb,iorb,korb,istate) = one_e_dm_mo_alpha(jorb,iorb,istate)
enddo
enddo
enddo
!! ALPHA CORE - BETA CORE
!!
do j = 1, n_core_orb
jorb = list_core(j)
do k = 1, n_core_orb
korb = list_core(k)
! alph beta alph beta
all_states_full_two_rdm_alpha_beta_mo(korb,jorb,korb,jorb,istate) = 1.D0
enddo
enddo
endif
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, all_states_full_two_rdm_alpha_alpha_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)]
implicit none
all_states_full_two_rdm_alpha_alpha_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
BEGIN_DOC
! all_states_full_two_rdm_alpha_alpha_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/alpha electrons
!
! <Psi| a^{\dagger}_{i \alpha} a^{\dagger}_{j \alpha} a_{l \alpha} a_{k \alpha} |Psi>
!
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
!
! BUT THE STRUCTURE OF THE TWO-RDM ON THE FULL RANGE OF MOs IS IMPLEMENTED BECAUSE IT CAN BE CONVENIENT FOR SOME APPLICATIONS
!
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
END_DOC
do istate = 1, N_states
!! PURE ACTIVE PART ALPHA-ALPHA
!!
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
do k = 1, n_act_orb
korb = list_act(k)
do l = 1, n_act_orb
lorb = list_act(l)
all_states_full_two_rdm_alpha_alpha_mo(lorb,korb,jorb,iorb,istate) = &
all_states_act_two_rdm_alpha_alpha_mo(l,k,j,i,istate)
enddo
enddo
enddo
enddo
!! ALPHA ACTIVE - ALPHA inactive
!!
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
all_states_full_two_rdm_alpha_alpha_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
all_states_full_two_rdm_alpha_alpha_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
! 1 2 1 2 : EXCHANGE TERM
all_states_full_two_rdm_alpha_alpha_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
all_states_full_two_rdm_alpha_alpha_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
enddo
enddo
enddo
!! ALPHA INACTIVE - ALPHA INACTIVE
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
korb = list_inact(k)
all_states_full_two_rdm_alpha_alpha_mo(korb,jorb,korb,jorb,istate) += 0.5d0
all_states_full_two_rdm_alpha_alpha_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
enddo
enddo
!!!!!!!!!!
!!!!!!!!!! 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
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
all_states_full_two_rdm_alpha_alpha_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
all_states_full_two_rdm_alpha_alpha_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
! 1 2 1 2 : EXCHANGE TERM
all_states_full_two_rdm_alpha_alpha_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
all_states_full_two_rdm_alpha_alpha_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
enddo
enddo
enddo
!! ALPHA CORE - ALPHA CORE
do j = 1, n_core_orb
jorb = list_core(j)
do k = 1, n_core_orb
korb = list_core(k)
all_states_full_two_rdm_alpha_alpha_mo(korb,jorb,korb,jorb,istate) += 0.5d0
all_states_full_two_rdm_alpha_alpha_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
enddo
enddo
endif
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, all_states_full_two_rdm_beta_beta_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)]
implicit none
all_states_full_two_rdm_beta_beta_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
BEGIN_DOC
! all_states_full_two_rdm_beta_beta_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons
!
! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi>
!
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
!
! BUT THE STRUCTURE OF THE TWO-RDM ON THE FULL RANGE OF MOs IS IMPLEMENTED BECAUSE IT CAN BE CONVENIENT FOR SOME APPLICATIONS
!
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
END_DOC
do istate = 1, N_states
!! PURE ACTIVE PART beta-beta
!!
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
do k = 1, n_act_orb
korb = list_act(k)
do l = 1, n_act_orb
lorb = list_act(l)
all_states_full_two_rdm_beta_beta_mo(lorb,korb,jorb,iorb,istate) = &
all_states_act_two_rdm_beta_beta_mo(l,k,j,i,istate)
enddo
enddo
enddo
enddo
!! beta ACTIVE - beta inactive
!!
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
all_states_full_two_rdm_beta_beta_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
all_states_full_two_rdm_beta_beta_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
! 1 2 1 2 : EXCHANGE TERM
all_states_full_two_rdm_beta_beta_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
all_states_full_two_rdm_beta_beta_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
enddo
enddo
enddo
!! beta INACTIVE - beta INACTIVE
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
korb = list_inact(k)
all_states_full_two_rdm_beta_beta_mo(korb,jorb,korb,jorb,istate) += 0.5d0
all_states_full_two_rdm_beta_beta_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
enddo
enddo
!!!!!!!!!!!!
!!!!!!!!!!!! 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
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
all_states_full_two_rdm_beta_beta_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
all_states_full_two_rdm_beta_beta_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
! 1 2 1 2 : EXCHANGE TERM
all_states_full_two_rdm_beta_beta_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
all_states_full_two_rdm_beta_beta_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
enddo
enddo
enddo
!! beta CORE - beta CORE
do j = 1, n_core_orb
jorb = list_core(j)
do k = 1, n_core_orb
korb = list_core(k)
all_states_full_two_rdm_beta_beta_mo(korb,jorb,korb,jorb,istate) += 0.5d0
all_states_full_two_rdm_beta_beta_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
enddo
enddo
endif
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, all_states_full_two_rdm_spin_trace_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)]
implicit none
all_states_full_two_rdm_spin_trace_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
BEGIN_DOC
! all_states_full_two_rdm_beta_beta_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons
!
! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi>
!
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
!
! BUT THE STRUCTURE OF THE TWO-RDM ON THE FULL RANGE OF MOs IS IMPLEMENTED BECAUSE IT CAN BE CONVENIENT FOR SOME APPLICATIONS
!
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
END_DOC
do istate = 1, N_states
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!! PURE ACTIVE PART SPIN-TRACE
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
do k = 1, n_act_orb
korb = list_act(k)
do l = 1, n_act_orb
lorb = list_act(l)
all_states_full_two_rdm_spin_trace_mo(lorb,korb,jorb,iorb,istate) += &
all_states_act_two_rdm_spin_trace_mo(l,k,j,i,istate)
enddo
enddo
enddo
enddo
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!!!!! BETA-BETA !!!!!
!! beta ACTIVE - beta inactive
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
all_states_full_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
all_states_full_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
! 1 2 1 2 : EXCHANGE TERM
all_states_full_two_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
all_states_full_two_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
enddo
enddo
enddo
!! beta INACTIVE - beta INACTIVE
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
korb = list_inact(k)
all_states_full_two_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0
all_states_full_two_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
enddo
enddo
if (.not.no_core_density)then
!! beta ACTIVE - beta CORE
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
all_states_full_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
all_states_full_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
! 1 2 1 2 : EXCHANGE TERM
all_states_full_two_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
all_states_full_two_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
enddo
enddo
enddo
!! beta CORE - beta CORE
do j = 1, n_core_orb
jorb = list_core(j)
do k = 1, n_core_orb
korb = list_core(k)
all_states_full_two_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0
all_states_full_two_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
enddo
enddo
endif
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!!!!! ALPHA-ALPHA !!!!!
!! ALPHA ACTIVE - ALPHA inactive
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
all_states_full_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
all_states_full_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
! 1 2 1 2 : EXCHANGE TERM
all_states_full_two_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
all_states_full_two_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
enddo
enddo
enddo
!! ALPHA INACTIVE - ALPHA INACTIVE
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
korb = list_inact(k)
all_states_full_two_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0
all_states_full_two_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
enddo
enddo
if (.not.no_core_density)then
!! ALPHA ACTIVE - ALPHA CORE
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
all_states_full_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
all_states_full_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
! 1 2 1 2 : EXCHANGE TERM
all_states_full_two_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
all_states_full_two_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
enddo
enddo
enddo
!! ALPHA CORE - ALPHA CORE
do j = 1, n_core_orb
jorb = list_core(j)
do k = 1, n_core_orb
korb = list_core(k)
all_states_full_two_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0
all_states_full_two_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
enddo
enddo
endif
!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!
!!!!! ALPHA-BETA + BETA-ALPHA !!!!!
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)
! ALPHA INACTIVE - BETA ACTIVE
! alph beta alph beta
all_states_full_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
! beta alph beta alph
all_states_full_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
! BETA INACTIVE - ALPHA ACTIVE
! beta alph beta alpha
all_states_full_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
! alph beta alph beta
all_states_full_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
enddo
enddo
enddo
!! ALPHA INACTIVE - BETA INACTIVE
do j = 1, n_inact_orb
jorb = list_inact(j)
do k = 1, n_inact_orb
korb = list_inact(k)
! alph beta alph beta
all_states_full_two_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5D0
all_states_full_two_rdm_spin_trace_mo(jorb,korb,jorb,korb,istate) += 0.5D0
enddo
enddo
!!!!!!!!!!!!
!!!!!!!!!!!! if "no_core_density" then you don't put the core part
!!!!!!!!!!!! CAN BE USED
if (.not.no_core_density)then
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
! alph beta alph beta
all_states_full_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5D0 * one_e_dm_mo_beta(jorb,iorb,istate)
! beta alph beta alph
all_states_full_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5D0 * one_e_dm_mo_beta(jorb,iorb,istate)
!! ALPHA ACTIVE - BETA CORE
! alph beta alph beta
all_states_full_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5D0 * one_e_dm_mo_alpha(jorb,iorb,istate)
! beta alph beta alph
all_states_full_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5D0 * one_e_dm_mo_alpha(jorb,iorb,istate)
enddo
enddo
enddo
!! ALPHA CORE - BETA CORE
do j = 1, n_core_orb
jorb = list_core(j)
do k = 1, n_core_orb
korb = list_core(k)
! alph beta alph beta
all_states_full_two_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5D0
all_states_full_two_rdm_spin_trace_mo(jorb,korb,jorb,korb,istate) += 0.5D0
enddo
enddo
endif
enddo
END_PROVIDER

807
src/two_body_rdm/compute_orb_range_omp.irp.f Normal file
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@ -0,0 +1,807 @@
subroutine orb_range_diag_to_all_two_rdm_dm_buffer(det_1,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
use bitmasks
BEGIN_DOC
! routine that update the DIAGONAL PART of the two body rdms in a specific range of orbitals for a given determinant det_1
!
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
!
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
!
! ispin determines which spin-spin component of the two-rdm you will update
!
! ispin == 1 :: alpha/ alpha
! ispin == 2 :: beta / beta
! ispin == 3 :: alpha/ beta
! ispin == 4 :: spin traced <=> total two-rdm
END_DOC
implicit none
integer, intent(in) :: ispin,sze_buff
integer, intent(in) :: list_orb_reverse(mo_num)
integer(bit_kind), intent(in) :: det_1(N_int,2)
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
double precision, intent(in) :: c_1
double precision, intent(out) :: values(sze_buff)
integer , intent(out) :: keys(4,sze_buff)
integer , intent(inout):: nkeys
integer :: occ(N_int*bit_kind_size,2)
integer :: n_occ_ab(2)
integer :: i,j,h1,h2
integer(bit_kind) :: det_1_act(N_int,2)
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
do i = 1, N_int
det_1_act(i,1) = iand(det_1(i,1),orb_bitmask(i))
det_1_act(i,2) = iand(det_1(i,2),orb_bitmask(i))
enddo
alpha_alpha = .False.
beta_beta = .False.
alpha_beta = .False.
spin_trace = .False.
if( ispin == 1)then
alpha_alpha = .True.
else if(ispin == 2)then
beta_beta = .True.
else if(ispin == 3)then
alpha_beta = .True.
else if(ispin == 4)then
spin_trace = .True.
endif
call bitstring_to_list_ab(det_1_act, occ, n_occ_ab, N_int)
logical :: is_integer_in_string
integer :: i1,i2
if(alpha_beta)then
do i = 1, n_occ_ab(1)
i1 = occ(i,1)
do j = 1, n_occ_ab(2)
i2 = occ(j,2)
h1 = list_orb_reverse(i1)
h2 = list_orb_reverse(i2)
nkeys += 1
values(nkeys) = c_1
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = h1
keys(4,nkeys) = h2
enddo
enddo
else if (alpha_alpha)then
do i = 1, n_occ_ab(1)
i1 = occ(i,1)
do j = 1, n_occ_ab(1)
i2 = occ(j,1)
h1 = list_orb_reverse(i1)
h2 = list_orb_reverse(i2)
nkeys += 1
values(nkeys) = 0.5d0 * c_1
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = h1
keys(4,nkeys) = h2
nkeys += 1
values(nkeys) = -0.5d0 * c_1
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = h2
keys(4,nkeys) = h1
enddo
enddo
else if (beta_beta)then
do i = 1, n_occ_ab(2)
i1 = occ(i,2)
do j = 1, n_occ_ab(2)
i2 = occ(j,2)
h1 = list_orb_reverse(i1)
h2 = list_orb_reverse(i2)
nkeys += 1
values(nkeys) = 0.5d0 * c_1
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = h1
keys(4,nkeys) = h2
nkeys += 1
values(nkeys) = -0.5d0 * c_1
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = h2
keys(4,nkeys) = h1
enddo
enddo
else if(spin_trace)then
! 0.5 * (alpha beta + beta alpha)
do i = 1, n_occ_ab(1)
i1 = occ(i,1)
do j = 1, n_occ_ab(2)
i2 = occ(j,2)
h1 = list_orb_reverse(i1)
h2 = list_orb_reverse(i2)
nkeys += 1
values(nkeys) = 0.5d0 * c_1
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = h1
keys(4,nkeys) = h2
nkeys += 1
values(nkeys) = 0.5d0 * c_1
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = h2
keys(4,nkeys) = h1
enddo
enddo
do i = 1, n_occ_ab(1)
i1 = occ(i,1)
do j = 1, n_occ_ab(1)
i2 = occ(j,1)
h1 = list_orb_reverse(i1)
h2 = list_orb_reverse(i2)
nkeys += 1
values(nkeys) = 0.5d0 * c_1
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = h1
keys(4,nkeys) = h2
nkeys += 1
values(nkeys) = -0.5d0 * c_1
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = h2
keys(4,nkeys) = h1
enddo
enddo
do i = 1, n_occ_ab(2)
i1 = occ(i,2)
do j = 1, n_occ_ab(2)
i2 = occ(j,2)
h1 = list_orb_reverse(i1)
h2 = list_orb_reverse(i2)
nkeys += 1
values(nkeys) = 0.5d0 * c_1
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = h1
keys(4,nkeys) = h2
nkeys += 1
values(nkeys) = -0.5d0 * c_1
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = h2
keys(4,nkeys) = h1
enddo
enddo
endif
end
subroutine orb_range_off_diag_double_to_two_rdm_ab_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
use bitmasks
BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
!
! a given couple of determinant det_1, det_2 being a alpha/beta DOUBLE excitation with respect to one another
!
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
!
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
!
! ispin determines which spin-spin component of the two-rdm you will update
!
! ispin == 1 :: alpha/ alpha
! ispin == 2 :: beta / beta
! ispin == 3 :: alpha/ beta
! ispin == 4 :: spin traced <=> total two-rdm
!
! here, only ispin == 3 or 4 will do something
END_DOC
implicit none
integer, intent(in) :: ispin,sze_buff
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
integer, intent(in) :: list_orb_reverse(mo_num)
double precision, intent(in) :: c_1
double precision, intent(out) :: values(sze_buff)
integer , intent(out) :: keys(4,sze_buff)
integer , intent(inout):: nkeys
integer :: i,j,h1,h2,p1,p2
integer :: exc(0:2,2,2)
double precision :: phase
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
logical :: is_integer_in_string
alpha_alpha = .False.
beta_beta = .False.
alpha_beta = .False.
spin_trace = .False.
if( ispin == 1)then
alpha_alpha = .True.
else if(ispin == 2)then
beta_beta = .True.
else if(ispin == 3)then
alpha_beta = .True.
else if(ispin == 4)then
spin_trace = .True.
endif
call get_double_excitation(det_1,det_2,exc,phase,N_int)
h1 = exc(1,1,1)
if(list_orb_reverse(h1).lt.0)return
h1 = list_orb_reverse(h1)
h2 = exc(1,1,2)
if(list_orb_reverse(h2).lt.0)return
h2 = list_orb_reverse(h2)
p1 = exc(1,2,1)
if(list_orb_reverse(p1).lt.0)return
p1 = list_orb_reverse(p1)
p2 = exc(1,2,2)
if(list_orb_reverse(p2).lt.0)return
p2 = list_orb_reverse(p2)
if(alpha_beta)then
nkeys += 1
values(nkeys) = c_1 * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p1
keys(4,nkeys) = p2
else if(spin_trace)then
nkeys += 1
values(nkeys) = 0.5d0 * c_1 * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p1
keys(4,nkeys) = p2
nkeys += 1
values(nkeys) = 0.5d0 * c_1 * phase
keys(1,nkeys) = p1
keys(2,nkeys) = p2
keys(3,nkeys) = h1
keys(4,nkeys) = h2
endif
end
subroutine orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
use bitmasks
BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
!
! a given couple of determinant det_1, det_2 being a SINGLE excitation with respect to one another
!
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
!
! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
!
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
!
! ispin determines which spin-spin component of the two-rdm you will update
!
! ispin == 1 :: alpha/ alpha
! ispin == 2 :: beta / beta
! ispin == 3 :: alpha/ beta
! ispin == 4 :: spin traced <=> total two-rdm
!
! here, only ispin == 3 or 4 will do something
END_DOC
implicit none
integer, intent(in) :: ispin,sze_buff
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
integer, intent(in) :: list_orb_reverse(mo_num)
double precision, intent(in) :: c_1
double precision, intent(out) :: values(sze_buff)
integer , intent(out) :: keys(4,sze_buff)
integer , intent(inout):: nkeys
integer :: occ(N_int*bit_kind_size,2)
integer :: n_occ_ab(2)
integer :: i,j,h1,h2,p1
integer :: exc(0:2,2,2)
double precision :: phase
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
logical :: is_integer_in_string
alpha_alpha = .False.
beta_beta = .False.
alpha_beta = .False.
spin_trace = .False.
if( ispin == 1)then
alpha_alpha = .True.
else if(ispin == 2)then
beta_beta = .True.
else if(ispin == 3)then
alpha_beta = .True.
else if(ispin == 4)then
spin_trace = .True.
endif
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
call get_single_excitation(det_1,det_2,exc,phase,N_int)
if(alpha_beta)then
if (exc(0,1,1) == 1) then
! Mono alpha
h1 = exc(1,1,1)
if(list_orb_reverse(h1).lt.0)return
h1 = list_orb_reverse(h1)
p1 = exc(1,2,1)
if(list_orb_reverse(p1).lt.0)return
p1 = list_orb_reverse(p1)
do i = 1, n_occ_ab(2)
h2 = occ(i,2)
if(list_orb_reverse(h2).lt.0)return
h2 = list_orb_reverse(h2)
nkeys += 1
values(nkeys) = c_1 * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p1
keys(4,nkeys) = h2
enddo
else
! Mono beta
h1 = exc(1,1,2)
if(list_orb_reverse(h1).lt.0)return
h1 = list_orb_reverse(h1)
p1 = exc(1,2,2)
if(list_orb_reverse(p1).lt.0)return
p1 = list_orb_reverse(p1)
do i = 1, n_occ_ab(1)
h2 = occ(i,1)
if(list_orb_reverse(h2).lt.0)return
h2 = list_orb_reverse(h2)
nkeys += 1
values(nkeys) = c_1 * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p1
keys(4,nkeys) = h2
enddo
endif
else if(spin_trace)then
if (exc(0,1,1) == 1) then
! Mono alpha
h1 = exc(1,1,1)
if(list_orb_reverse(h1).lt.0)return
h1 = list_orb_reverse(h1)
p1 = exc(1,2,1)
if(list_orb_reverse(p1).lt.0)return
p1 = list_orb_reverse(p1)
do i = 1, n_occ_ab(2)
h2 = occ(i,2)
if(list_orb_reverse(h2).lt.0)return
h2 = list_orb_reverse(h2)
nkeys += 1
values(nkeys) = 0.5d0 * c_1 * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p1
keys(4,nkeys) = h2
nkeys += 1
values(nkeys) = 0.5d0 * c_1 * phase
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = h2
keys(4,nkeys) = p1
enddo
else
! Mono beta
h1 = exc(1,1,2)
if(list_orb_reverse(h1).lt.0)return
h1 = list_orb_reverse(h1)
p1 = exc(1,2,2)
if(list_orb_reverse(p1).lt.0)return
p1 = list_orb_reverse(p1)
!print*,'****************'
!print*,'****************'
!print*,'h1,p1',h1,p1
do i = 1, n_occ_ab(1)
h2 = occ(i,1)
if(list_orb_reverse(h2).lt.0)return
h2 = list_orb_reverse(h2)
! print*,'h2 = ',h2
nkeys += 1
values(nkeys) = 0.5d0 * c_1 * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p1
keys(4,nkeys) = h2
nkeys += 1
values(nkeys) = 0.5d0 * c_1 * phase
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = h2
keys(4,nkeys) = p1
enddo
endif
endif
end
subroutine orb_range_off_diag_single_to_two_rdm_aa_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
!
! a given couple of determinant det_1, det_2 being a ALPHA SINGLE excitation with respect to one another
!
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
!
! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
!
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
!
! ispin determines which spin-spin component of the two-rdm you will update
!
! ispin == 1 :: alpha/ alpha
! ispin == 2 :: beta / beta
! ispin == 3 :: alpha/ beta
! ispin == 4 :: spin traced <=> total two-rdm
!
! here, only ispin == 1 or 4 will do something
END_DOC
use bitmasks
implicit none
integer, intent(in) :: ispin,sze_buff
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
integer, intent(in) :: list_orb_reverse(mo_num)
double precision, intent(in) :: c_1
double precision, intent(out) :: values(sze_buff)
integer , intent(out) :: keys(4,sze_buff)
integer , intent(inout):: nkeys
integer :: occ(N_int*bit_kind_size,2)
integer :: n_occ_ab(2)
integer :: i,j,h1,h2,p1
integer :: exc(0:2,2,2)
double precision :: phase
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
logical :: is_integer_in_string
alpha_alpha = .False.
beta_beta = .False.
alpha_beta = .False.
spin_trace = .False.
if( ispin == 1)then
alpha_alpha = .True.
else if(ispin == 2)then
beta_beta = .True.
else if(ispin == 3)then
alpha_beta = .True.
else if(ispin == 4)then
spin_trace = .True.
endif
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
call get_single_excitation(det_1,det_2,exc,phase,N_int)
if(alpha_alpha.or.spin_trace)then
if (exc(0,1,1) == 1) then
! Mono alpha
h1 = exc(1,1,1)
if(list_orb_reverse(h1).lt.0)return
h1 = list_orb_reverse(h1)
p1 = exc(1,2,1)
if(list_orb_reverse(p1).lt.0)return
p1 = list_orb_reverse(p1)
do i = 1, n_occ_ab(1)
h2 = occ(i,1)
if(list_orb_reverse(h2).lt.0)return
h2 = list_orb_reverse(h2)
nkeys += 1
values(nkeys) = 0.5d0 * c_1 * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p1
keys(4,nkeys) = h2
nkeys += 1
values(nkeys) = - 0.5d0 * c_1 * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = h2
keys(4,nkeys) = p1
nkeys += 1
values(nkeys) = 0.5d0 * c_1 * phase
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = h2
keys(4,nkeys) = p1
nkeys += 1
values(nkeys) = - 0.5d0 * c_1 * phase
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = p1
keys(4,nkeys) = h2
enddo
else
return
endif
endif
end
subroutine orb_range_off_diag_single_to_two_rdm_bb_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
use bitmasks
BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
!
! a given