mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
Two body dm implemented
This commit is contained in:
Emmanuel Giner
parent
e432c470a1
commit
83f77b61c8
@ -2,4 +2,10 @@
|
||||
type: double precision
|
||||
doc: z point on which the integrated delta rho is calculated
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 3.9
|
||||
default: 3.9
|
||||
|
||||
[threshld_two_bod_dm]
|
||||
type: double precision
|
||||
doc: threshold for the values of the alpha/beta two body dm evaluation
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 0.000001
|
||||
|
||||
80
plugins/Properties/eval_ab_two_body_dm.irp.f
Normal file
80
plugins/Properties/eval_ab_two_body_dm.irp.f
Normal file
@ -0,0 +1,80 @@
|
||||
program two_bod_ab_dm
|
||||
implicit none
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
call routine
|
||||
|
||||
end
|
||||
|
||||
subroutine routine
|
||||
implicit none
|
||||
integer :: i,j,k,l
|
||||
double precision :: dx1,dx2
|
||||
double precision :: interval_1,interval_2
|
||||
integer :: nx1,nx2
|
||||
double precision :: r1(3),r2(3)
|
||||
double precision :: xmin_1,xmax_1,xmin_2,xmax_2
|
||||
double precision :: compute_extra_diag_two_body_dm_ab,two_bod_extra_diag
|
||||
double precision :: compute_diag_two_body_dm_ab,two_bod_diag
|
||||
|
||||
double precision,allocatable :: mos_array_r1(:),mos_array_r2(:)
|
||||
double precision :: test_diag, test_extra_diag
|
||||
double precision, allocatable :: x_array(:),y_array(:),z_diag_array(:),z_extra_diag_array(:),z_total_array(:)
|
||||
allocate(mos_array_r1(mo_tot_num),mos_array_r2(mo_tot_num))
|
||||
|
||||
|
||||
|
||||
! He triplet S
|
||||
! r1 = x
|
||||
! r2 = z
|
||||
nx1 = 100
|
||||
nx2 = 100
|
||||
allocate(x_array(nx1),y_array(nx2),z_diag_array(nx1),z_extra_diag_array(nx1),z_total_array(nx1))
|
||||
xmin_1 = -2.d0
|
||||
xmax_1 = 2.d0
|
||||
xmin_2 = -2.d0
|
||||
xmax_2 = 2.d0
|
||||
interval_1 = xmax_1 - xmin_1
|
||||
interval_2 = xmax_2 - xmin_2
|
||||
dx1 = interval_1/dble(nx1)
|
||||
dx2 = interval_2/dble(nx2)
|
||||
r1 = 0.d0
|
||||
r2 = 0.d0
|
||||
|
||||
double precision :: x_tmp,y_tmp
|
||||
x_tmp = xmin_1
|
||||
do i = 1, nx1
|
||||
x_array(i) = x_tmp
|
||||
write(i_unit_x_two_body_dm_ab,'(10000(F16.10,X))')x_array(i)
|
||||
x_tmp += dx1
|
||||
enddo
|
||||
x_tmp = xmin_2
|
||||
do i = 1, nx1
|
||||
y_array(i) = x_tmp
|
||||
write(i_unit_y_two_body_dm_ab,'(10000(F16.10,X))')x_array(i)
|
||||
x_tmp += dx2
|
||||
enddo
|
||||
|
||||
|
||||
! initialization
|
||||
r1(1) = xmin_1
|
||||
do i = 1, nx1
|
||||
r2(3) = xmin_2
|
||||
do j = 1, nx2
|
||||
two_bod_extra_diag = compute_extra_diag_two_body_dm_ab(r1,r2)
|
||||
two_bod_diag = compute_diag_two_body_dm_ab(r1,r2)
|
||||
z_diag_array(j) = two_bod_diag
|
||||
z_extra_diag_array(j) = two_bod_extra_diag
|
||||
z_total_array(j) = two_bod_extra_diag + two_bod_diag
|
||||
! write(i_unit_two_body_dm_ab,'(100(F16.10,X))')r1(1),r2(3),two_bod_diag,two_bod_extra_diag,two_bod_diag+two_bod_extra_diag
|
||||
r2(3) += dx2
|
||||
enddo
|
||||
write(i_unit_z_two_body_diag_dm_ab,'(10000(F16.10,X))')z_diag_array(:)
|
||||
write(i_unit_z_two_body_extra_diag_dm_ab,'(10000(F16.10,X))')z_extra_diag_array(:)
|
||||
write(i_unit_z_two_body_total_dm_ab,'(10000(F16.10,X))')z_total_array(:)
|
||||
r1(1) += dx1
|
||||
enddo
|
||||
|
||||
deallocate(mos_array_r1,mos_array_r2)
|
||||
|
||||
end
|
||||
45
plugins/Properties/iunit_two_bod.irp.f
Normal file
45
plugins/Properties/iunit_two_bod.irp.f
Normal file
@ -0,0 +1,45 @@
|
||||
BEGIN_PROVIDER [integer, i_unit_x_two_body_dm_ab]
|
||||
implicit none
|
||||
integer :: getUnitAndOpen
|
||||
character*(128) :: file_name
|
||||
file_name = trim(trim(ezfio_filename)//'/properties/two_body_dm_x')
|
||||
i_unit_x_two_body_dm_ab = getUnitAndOpen(file_name,'w')
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, i_unit_y_two_body_dm_ab]
|
||||
implicit none
|
||||
integer :: getUnitAndOpen
|
||||
character*(128) :: file_name
|
||||
file_name = trim(trim(ezfio_filename)//'/properties/two_body_dm_y')
|
||||
i_unit_y_two_body_dm_ab = getUnitAndOpen(file_name,'w')
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, i_unit_z_two_body_extra_diag_dm_ab]
|
||||
implicit none
|
||||
integer :: getUnitAndOpen
|
||||
character*(128) :: file_name
|
||||
file_name = trim(trim(ezfio_filename)//'/properties/two_body_dm_extra_diag')
|
||||
i_unit_z_two_body_extra_diag_dm_ab = getUnitAndOpen(file_name,'w')
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, i_unit_z_two_body_diag_dm_ab]
|
||||
implicit none
|
||||
integer :: getUnitAndOpen
|
||||
character*(128) :: file_name
|
||||
file_name = trim(trim(ezfio_filename)//'/properties/two_body_dm_diag')
|
||||
i_unit_z_two_body_diag_dm_ab = getUnitAndOpen(file_name,'w')
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, i_unit_z_two_body_total_dm_ab]
|
||||
implicit none
|
||||
integer :: getUnitAndOpen
|
||||
character*(128) :: file_name
|
||||
file_name = trim(trim(ezfio_filename)//'/properties/two_body_dm_total')
|
||||
i_unit_z_two_body_total_dm_ab = getUnitAndOpen(file_name,'w')
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
67
plugins/Properties/test_two_body_dm.irp.f
Normal file
67
plugins/Properties/test_two_body_dm.irp.f
Normal file
@ -0,0 +1,67 @@
|
||||
program test_two_bod
|
||||
implicit none
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
call routine
|
||||
end
|
||||
subroutine routine
|
||||
implicit none
|
||||
integer :: i,j,k,l
|
||||
double precision :: accu,get_two_body_dm_ab_map_element,get_mo_bielec_integral_schwartz
|
||||
accu = 0.d0
|
||||
|
||||
! Diag part of the two body dm
|
||||
do i = 1, n_act_orb
|
||||
do j = 1, n_act_orb
|
||||
accu += two_body_dm_ab_diag(i,j) * mo_bielec_integral_jj(i,j)
|
||||
enddo
|
||||
enddo
|
||||
print*,'BI ELECTRONIC = ',accu
|
||||
|
||||
double precision :: accu_extra_diag
|
||||
accu_extra_diag = 0.d0
|
||||
do l = 1, n_act_orb ! p2
|
||||
do k = 1, n_act_orb ! h2
|
||||
do j = 1, n_act_orb ! p1
|
||||
do i = 1,n_act_orb ! h1
|
||||
accu_extra_diag += two_body_dm_ab_big_array(i,j,k,l) * get_mo_bielec_integral_schwartz(i,k,j,l,mo_integrals_map)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'extra_diag = ',accu_extra_diag
|
||||
double precision :: average_mono
|
||||
call get_average(mo_mono_elec_integral,one_body_dm_mo,average_mono)
|
||||
print*,'BI ELECTRONIC = ',accu+accu_extra_diag
|
||||
print*,'MONO ELECTRONIC = ',average_mono
|
||||
print*,'Total elec = ',accu+average_mono + accu_extra_diag
|
||||
print*,'Total = ',accu+average_mono+nuclear_repulsion +accu_extra_diag
|
||||
double precision :: e_0,hij
|
||||
call u0_H_u_0(e_0,psi_coef,n_det,psi_det,N_int)
|
||||
print*,'<Psi| H |Psi> = ',e_0 + nuclear_repulsion
|
||||
integer :: degree
|
||||
integer :: exc(0:2,2,2)
|
||||
integer :: h1,h2,p1,p2,s1,s2
|
||||
double precision :: phase
|
||||
integer :: n_elements
|
||||
n_elements = 0
|
||||
accu = 0.d0
|
||||
do i = 1, N_det
|
||||
do j = i+1, N_det
|
||||
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
|
||||
if(degree.gt.2)cycle
|
||||
! if(degree.ne.1)cycle
|
||||
call get_excitation(psi_det(1,1,i),psi_det(1,1,j),exc,degree,phase,N_int)
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
if(s1.eq.s2)cycle
|
||||
n_elements += 1
|
||||
call i_H_j(psi_det(1,1,i),psi_det(1,1,j),N_int,hij)
|
||||
accu += 2.d0 * hij * psi_coef(i,1) * psi_coef(j,1)
|
||||
enddo
|
||||
enddo
|
||||
print*,'n_elements = ',n_elements
|
||||
print*,'<Psi| extra diag ',accu
|
||||
print*,'dm ',accu_extra_diag
|
||||
|
||||
|
||||
end
|
||||
@ -209,7 +209,7 @@ BEGIN_PROVIDER [double precision, two_body_dm_ab_diag, (mo_tot_num, mo_tot_num)]
|
||||
contrib = psi_coef(i,1)**2
|
||||
do j = 1, elec_beta_num
|
||||
k = occ(j,2)
|
||||
do l = 1, elec_beta_num
|
||||
do l = 1, elec_alpha_num
|
||||
m = occ(l,1)
|
||||
two_body_dm_ab_diag(k,m) += 0.5d0 * contrib
|
||||
two_body_dm_ab_diag(m,k) += 0.5d0 * contrib
|
||||
@ -276,43 +276,66 @@ subroutine insert_into_two_body_dm_big_array(big_array,dim1,dim2,dim3,dim4,contr
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4)
|
||||
double precision :: contrib
|
||||
big_array(h1,p1,h2,p2) += 1.d0 * contrib
|
||||
big_array(p1,h1,h2,p2) += 1.d0 * contrib
|
||||
big_array(h1,p1,p2,h2) += 1.d0 * contrib
|
||||
big_array(p1,h1,p2,h2) += 1.d0 * contrib
|
||||
! Two spin symmetry
|
||||
big_array(h1,p1,h2,p2) += contrib
|
||||
big_array(h2,p2,h1,p1) += contrib
|
||||
! Hermicity : hole-particle symmetry
|
||||
big_array(p1,h1,p2,h2) += contrib
|
||||
big_array(p2,h2,p1,h1) += contrib
|
||||
|
||||
!big_array(h2,p2,h1,p1) += 1.d0 * contrib
|
||||
!big_array(p2,h2,h1,p1) += 1.d0 * contrib
|
||||
!if(p2.ne.h2)then
|
||||
!big_array(h2,p2,p1,h1) += 1.d0 * contrib
|
||||
!big_array(p2,h2,p1,h1) += 1.d0 * contrib
|
||||
!endif
|
||||
|
||||
end
|
||||
|
||||
double precision function compute_two_body_dm_ab(r1,r2)
|
||||
double precision function compute_extra_diag_two_body_dm_ab(r1,r2)
|
||||
implicit none
|
||||
double precision :: r1(3),r2(3)
|
||||
integer :: i,j,k,l
|
||||
double precision :: mos_array_r1(mo_tot_num),mos_array_r2(mo_tot_num)
|
||||
double precision :: contrib
|
||||
compute_two_body_dm_ab = 0.d0
|
||||
call give_all_mos_at_r(r1,mos_array_r1)
|
||||
call give_all_mos_at_r(r2,mos_array_r2)
|
||||
compute_extra_diag_two_body_dm_ab = 0.d0
|
||||
!call give_all_mos_at_r(r1,mos_array_r1)
|
||||
!call give_all_mos_at_r(r2,mos_array_r2)
|
||||
call give_all_act_mos_at_r(r1,mos_array_r1)
|
||||
call give_all_act_mos_at_r(r2,mos_array_r2)
|
||||
do l = 1, n_act_orb ! p2
|
||||
contrib = mos_array_r2(l)
|
||||
if(dabs(contrib).lt.1.d-6)cycle
|
||||
! if(dabs(contrib).lt.threshld_two_bod_dm)cycle
|
||||
do k = 1, n_act_orb ! h2
|
||||
contrib *= mos_array_r2(k)
|
||||
if(dabs(contrib).lt.1.d-6)cycle
|
||||
! contrib *= mos_array_r2(k)
|
||||
! if(dabs(contrib*mos_array_r2(k)).lt.threshld_two_bod_dm)cycle
|
||||
do j = 1, n_act_orb ! p1
|
||||
contrib *= mos_array_r1(j)
|
||||
if(dabs(contrib).lt.1.d-6)cycle
|
||||
! contrib *= mos_array_r1(j)
|
||||
! if(dabs(contrib).lt.threshld_two_bod_dm)cycle
|
||||
do i = 1,n_act_orb ! h1
|
||||
compute_two_body_dm_ab += two_body_dm_ab_big_array(i,j,k,l) * mos_array_r1(i) * contrib
|
||||
double precision :: contrib_tmp
|
||||
contrib_tmp = mos_array_r1(i) * mos_array_r1(j) * mos_array_r2(k) * mos_array_r2(l)
|
||||
compute_extra_diag_two_body_dm_ab += two_body_dm_ab_big_array(i,j,k,l) * contrib_tmp
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
double precision function compute_diag_two_body_dm_ab(r1,r2)
|
||||
implicit none
|
||||
double precision :: r1(3),r2(3)
|
||||
integer :: i,j,k,l
|
||||
double precision :: mos_array_r1(mo_tot_num),mos_array_r2(mo_tot_num)
|
||||
double precision :: contrib,contrib_tmp
|
||||
compute_diag_two_body_dm_ab = 0.d0
|
||||
call give_all_act_mos_at_r(r1,mos_array_r1)
|
||||
call give_all_act_mos_at_r(r2,mos_array_r2)
|
||||
do l = 1, n_act_orb !
|
||||
contrib = mos_array_r2(l)*mos_array_r2(l)
|
||||
! if(dabs(contrib).lt.threshld_two_bod_dm)cycle
|
||||
do k = 1, n_act_orb !
|
||||
contrib_tmp = contrib * mos_array_r1(k)*mos_array_r1(k)
|
||||
! if(dabs(contrib).lt.threshld_two_bod_dm)cycle
|
||||
compute_diag_two_body_dm_ab += two_body_dm_ab_diag(k,l) * contrib_tmp
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user