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fixed two rdms

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This commit is contained in:
Emmanuel Giner 2021-06-03 14:57:45 +02:00
parent 95d470ea52
commit ca2b58b495
7 changed files with 138 additions and 20 deletions
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18
src/dft_utils_in_r/mo_in_r.irp.f
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@ -89,6 +89,24 @@
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, mos_grad_in_r_array_transp_bis, (n_points_final_grid,mo_num,3)]
implicit none
BEGIN_DOC
! Transposed gradients
!
END_DOC
integer :: i,j,m
do m = 1, 3
do j = 1, mo_num
do i = 1, n_points_final_grid
mos_grad_in_r_array_transp_bis(i,j,m) = mos_grad_in_r_array(j,i,m)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, alpha_dens_kin_in_r, (n_points_final_grid)]
&BEGIN_PROVIDER [double precision, beta_dens_kin_in_r, (n_points_final_grid)]
implicit none

72
src/two_body_rdm/example.irp.f
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@ -15,7 +15,7 @@ subroutine routine_active_only
double precision :: wee_aa_st_av, rdm_aa_st_av
double precision :: wee_bb_st_av, rdm_bb_st_av
double precision :: wee_ab_st_av, rdm_ab_st_av
double precision :: wee_tot_st_av, rdm_tot_st_av
double precision :: wee_tot_st_av, rdm_tot_st_av,spin_trace
double precision :: wee_aa_st_av_2,wee_ab_st_av_2,wee_bb_st_av_2,wee_tot_st_av_2,wee_tot_st_av_3
wee_ab = 0.d0
@ -38,6 +38,27 @@ subroutine routine_active_only
provide act_2_rdm_ab_mo act_2_rdm_aa_mo act_2_rdm_bb_mo act_2_rdm_spin_trace_mo
provide state_av_act_2_rdm_ab_mo state_av_act_2_rdm_aa_mo
provide state_av_act_2_rdm_bb_mo state_av_act_2_rdm_spin_trace_mo
i = 1
j = 2
! print*,'testing stuffs'
! istate = 1
! print*,'alpha/beta'
! print*,'',j,i,j,i
! print*,act_2_rdm_ab_mo(j,i,j,i,istate)
! print*,'',i,j,i,j
! print*,act_2_rdm_ab_mo(i,j,i,j,istate)
! print*,'alpha/alpha'
! print*,'',j,i,j,i
! print*,act_2_rdm_aa_mo(j,i,j,i,istate)
! print*,'',i,j,i,j
! print*,act_2_rdm_aa_mo(i,j,i,j,istate)
! print*,'spin_trace'
! print*,'',j,i,j,i
! print*,act_2_rdm_spin_trace_mo(j,i,j,i,istate)
! print*,'',i,j,i,j
! print*,act_2_rdm_spin_trace_mo(i,j,i,j,istate)
! stop
!
print*,'**************************'
print*,'**************************'
do istate = 1, N_states
@ -51,6 +72,19 @@ subroutine routine_active_only
korb = list_act(k)
do l = 1, n_act_orb
lorb = list_act(l)
if(dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(j,i,l,k,istate)).gt.1.d-10)then
print*,'Error in act_2_rdm_spin_trace_mo'
print*,"dabs(act_2_rdm_spin_trace_mo(i,j,k,l) - act_2_rdm_spin_trace_mo(j,i,l,k)).gt.1.d-10"
print*,i,j,k,l
print*,act_2_rdm_spin_trace_mo(i,j,k,l,istate),act_2_rdm_spin_trace_mo(j,i,l,k,istate),dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(j,i,l,k,istate))
endif
if(dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(k,l,i,j,istate)).gt.1.d-10)then
print*,'Error in act_2_rdm_spin_trace_mo'
print*,"dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(k,l,i,j,istate),istate).gt.1.d-10"
print*,i,j,k,l
print*,act_2_rdm_spin_trace_mo(i,j,k,l,istate),act_2_rdm_spin_trace_mo(k,l,i,j,istate),dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(k,l,i,j,istate))
endif
vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
@ -59,7 +93,18 @@ subroutine routine_active_only
rdmaa = act_2_rdm_aa_mo(l,k,j,i,istate)
rdmbb = act_2_rdm_bb_mo(l,k,j,i,istate)
rdmtot = act_2_rdm_spin_trace_mo(l,k,j,i,istate)
spin_trace = rdmaa + rdmbb + rdmab
if(dabs(rdmtot- spin_trace).gt.1.d-10)then
print*,'Error in non state average !!!!'
print*,l,k,j,i
print*,lorb,korb,jorb,iorb
print*,spin_trace,rdmtot,dabs(spin_trace - rdmtot)
print*,'rdmab,rdmaa,rdmbb'
print*, rdmab,rdmaa,rdmbb
endif
wee_ab(istate) += vijkl * rdmab
wee_aa(istate) += vijkl * rdmaa
@ -71,8 +116,8 @@ subroutine routine_active_only
enddo
enddo
wee_aa_st_av_2 += wee_aa(istate) * state_average_weight(istate)
wee_bb_st_av_2 += wee_aa(istate) * state_average_weight(istate)
wee_ab_st_av_2 += wee_aa(istate) * state_average_weight(istate)
wee_bb_st_av_2 += wee_bb(istate) * state_average_weight(istate)
wee_ab_st_av_2 += wee_ab(istate) * state_average_weight(istate)
wee_tot_st_av_2 += wee_tot(istate) * state_average_weight(istate)
wee_tot_st_av_3 += psi_energy_two_e(istate) * state_average_weight(istate)
print*,''
@ -87,7 +132,6 @@ subroutine routine_active_only
print*,'Full energy '
print*,'psi_energy_two_e(istate)= ',psi_energy_two_e(istate)
enddo
wee_aa_st_av = 0.d0
wee_bb_st_av = 0.d0
wee_ab_st_av = 0.d0
@ -103,10 +147,30 @@ subroutine routine_active_only
vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
if(dabs(state_av_act_2_rdm_spin_trace_mo(i,j,k,l) - state_av_act_2_rdm_spin_trace_mo(j,i,l,k)).gt.1.d-10)then
print*,'Error in state_av_act_2_rdm_spin_trace_mo'
print*,"dabs(state_av_act_2_rdm_spin_trace_mo(i,j,k,l) - state_av_act_2_rdm_spin_trace_mo(j,i,l,k)).gt.1.d-10"
print*,i,j,k,l
print*,state_av_act_2_rdm_spin_trace_mo(i,j,k,l),state_av_act_2_rdm_spin_trace_mo(j,i,l,k),dabs(state_av_act_2_rdm_spin_trace_mo(i,j,k,l) - state_av_act_2_rdm_spin_trace_mo(j,i,l,k))
endif
if(dabs(state_av_act_2_rdm_spin_trace_mo(i,j,k,l) - state_av_act_2_rdm_spin_trace_mo(k,l,i,j)).gt.1.d-10)then
print*,'Error in state_av_act_2_rdm_spin_trace_mo'
print*,"dabs(state_av_act_2_rdm_spin_trace_mo(i,j,k,l) - state_av_act_2_rdm_spin_trace_mo(k,l,i,j)).gt.1.d-10"
print*,i,j,k,l
print*,state_av_act_2_rdm_spin_trace_mo(i,j,k,l),state_av_act_2_rdm_spin_trace_mo(k,l,i,j),dabs(state_av_act_2_rdm_spin_trace_mo(i,j,k,l) - state_av_act_2_rdm_spin_trace_mo(k,l,i,j))
endif
rdm_aa_st_av = state_av_act_2_rdm_aa_mo(l,k,j,i)
rdm_bb_st_av = state_av_act_2_rdm_bb_mo(l,k,j,i)
rdm_ab_st_av = state_av_act_2_rdm_ab_mo(l,k,j,i)
spin_trace = rdm_aa_st_av + rdm_bb_st_av + rdm_ab_st_av
rdm_tot_st_av = state_av_act_2_rdm_spin_trace_mo(l,k,j,i)
if(dabs(spin_trace - rdm_tot_st_av).gt.1.d-10)then
print*,'Error !!!!'
print*,l,k,j,i
print*,spin_trace,rdm_tot_st_av,dabs(spin_trace - rdm_tot_st_av)
endif
wee_aa_st_av += vijkl * rdm_aa_st_av
wee_bb_st_av += vijkl * rdm_bb_st_av

6
src/two_body_rdm/state_av_act_2rdm.irp.f
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@ -119,7 +119,11 @@
call wall_time(wall_1)
double precision :: wall_1, wall_2
print*,'providing state_av_act_2_rdm_spin_trace_mo '
call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
state_av_act_2_rdm_spin_trace_mo = state_av_act_2_rdm_ab_mo &
+ state_av_act_2_rdm_aa_mo &
+ state_av_act_2_rdm_bb_mo
! call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
call wall_time(wall_2)
print*,'Time to provide state_av_act_2_rdm_spin_trace_mo',wall_2 - wall_1

30
src/two_rdm_routines/update_rdm.irp.f
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@ -61,14 +61,24 @@
! Therefore you don't necessayr have symmetry between electron 1 and 2
nkeys += 1
do istate = 1, N_st
values(istate,nkeys) = c_1(istate)
values(istate,nkeys) = 0.5d0 * c_1(istate)
enddo
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = h1
keys(4,nkeys) = h2
nkeys += 1
do istate = 1, N_st
values(istate,nkeys) = 0.5d0 * c_1(istate)
enddo
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = h2
keys(4,nkeys) = h1
enddo
enddo
else if (alpha_alpha)then
do i = 1, n_occ_ab(1)
i1 = occ(i,1)
@ -259,12 +269,20 @@
if(alpha_beta)then
nkeys += 1
do istate = 1, N_st
values(istate,nkeys) = c_1(istate) * phase
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
enddo
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p1
keys(4,nkeys) = p2
nkeys += 1
do istate = 1, N_st
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
enddo
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = p2
keys(4,nkeys) = p1
else if(spin_trace)then
nkeys += 1
do istate = 1, N_st
@ -278,10 +296,10 @@
do istate = 1, N_st
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
enddo
keys(1,nkeys) = p1
keys(2,nkeys) = p2
keys(3,nkeys) = h1
keys(4,nkeys) = h2
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = p2
keys(4,nkeys) = p1
endif
end

25
src/two_rdm_routines/update_state_av_rdm.irp.f
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@ -60,11 +60,18 @@
! If alpha/beta, electron 1 is alpha, electron 2 is beta
! Therefore you don't necessayr have symmetry between electron 1 and 2
nkeys += 1
values(nkeys) = c_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
else if (alpha_alpha)then
@ -236,11 +243,17 @@
p2 = list_orb_reverse(p2)
if(alpha_beta)then
nkeys += 1
values(nkeys) = c_1 * phase
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) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = p2
keys(4,nkeys) = p1
else if(spin_trace)then
nkeys += 1
values(nkeys) = 0.5d0 * c_1 * phase
@ -250,10 +263,10 @@
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
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = p2
keys(4,nkeys) = p1
endif
end

1
src/utils/constants.include.F
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@ -3,6 +3,7 @@ integer, parameter :: SIMD_vector = 32
integer, parameter :: N_int_max = 32
double precision, parameter :: pi = dacos(-1.d0)
double precision, parameter :: inv_pi = 1.d0/dacos(-1.d0)
double precision, parameter :: sqpi = dsqrt(dacos(-1.d0))
double precision, parameter :: pi_5_2 = 34.9868366552d0
double precision, parameter :: dfour_pi = 4.d0*dacos(-1.d0)

6
src/utils/linear_algebra.irp.f
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@ -1589,9 +1589,9 @@ subroutine restore_symmetry(m,n,A,LDA,thresh)
thresh2 = dsqrt(thresh)
call nullify_small_elements(m,n,A,LDA,thresh)
if (.not.restore_symm) then
return
endif
! if (.not.restore_symm) then
! return
! endif
! TODO: Costs O(n^4), but can be improved to (2 n^2 * log(n)):
! - copy all values in a 1D array