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updated default keywords in tc_keywords and ao_twoe_e_ints

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eginer 2024-05-08 17:26:48 +02:00
parent 22241d5b33
commit a38bf00975
7 changed files with 49 additions and 40 deletions
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34
plugins/local/cipsi_tc_bi_ortho/get_d1_transp.irp.f
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@ -16,7 +16,7 @@ subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask,
logical :: ok
logical, allocatable :: lbanned(:,:)
integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j, istate
integer :: hfix, pfix, h1, h2, p1, p2, ib, k, l, mm
integer, parameter :: turn2(2) = (/2,1/)
@ -65,10 +65,12 @@ subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask,
hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1)
hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,p2)
hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,p1)
do istate = 1,N_states
tmp_rowij(istate,mm) = 0.d0
tmp_rowji(istate,mm) = 0.d0
enddo
enddo
!! <alpha|H|psi>
tmp_rowij = 0.d0
tmp_rowji = 0.d0
do putj=1, hfix-1
if(lbanned(putj, ma)) cycle
if(banned(putj, puti,bant)) cycle
@ -119,13 +121,15 @@ subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask,
!MOVE MI
pfix = p(1,mi)
tmp_rowij = 0.d0
tmp_rowij2 = 0.d0
tmp_rowji = 0.d0
tmp_rowji2 = 0.d0
! call get_mo_two_e_integrals_complex(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
! call get_mo_two_e_integrals_complex(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
do mm = 1, mo_num
do istate = 1,N_states
tmp_rowij(istate,mm) = 0.d0
tmp_rowij2(istate,mm) = 0.d0
tmp_rowji(istate,mm) = 0.d0
tmp_rowji2(istate,mm) = 0.d0
enddo
hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p1)
hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p2)
hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,pfix,p1)
@ -200,10 +204,12 @@ subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask,
hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1)
hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,p2)
hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,p1)
do istate = 1, N_states
tmp_rowij(istate,mm) = 0.d0
tmp_rowji(istate,mm) = 0.d0
enddo
enddo
!! <alpha|H|psi>
tmp_rowij = 0.d0
tmp_rowji = 0.d0
do putj=1,hfix-1
if(banned(putj,puti,1)) cycle
if(lbanned(putj,ma)) cycle
@ -246,10 +252,6 @@ subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask,
pfix = p(1,mi)
p1 = p(1,ma)
p2 = p(2,ma)
tmp_rowij = 0.d0
tmp_rowij2 = 0.d0
tmp_rowji = 0.d0
tmp_rowji2 = 0.d0
! call get_mo_two_e_integrals_complex(hfix,p1,pfix,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
! call get_mo_two_e_integrals_complex(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
do mm = 1, mo_num
@ -257,6 +259,12 @@ subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask,
hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,pfix)
hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,pfix)
hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,pfix)
do istate = 1,N_states
tmp_rowij (istate,mm) = 0.d0
tmp_rowij2(istate,mm) = 0.d0
tmp_rowji (istate,mm) = 0.d0
tmp_rowji2(istate,mm) = 0.d0
enddo
enddo
putj = p2
!! <alpha|H|psi>

3
plugins/local/cipsi_tc_bi_ortho/pt2.irp.f
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@ -65,6 +65,9 @@ subroutine tc_pt2
call pt2_dealloc(pt2_data_err)
call pt2_alloc(pt2_data, N_states)
call pt2_alloc(pt2_data_err, N_states)
if(transpose_two_e_int)then
provide mo_bi_ortho_tc_two_e_transp tc_2e_3idx_coulomb_integrals_transp
endif
call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,0) ! Stochastic PT2 and selection
call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
call print_summary_tc(psi_energy_with_nucl_rep, pt2_data, pt2_data_err, N_det, N_configuration, N_states, psi_s2)

2
plugins/local/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f
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@ -89,7 +89,7 @@ subroutine run_stochastic_cipsi
call pt2_alloc(pt2_data, N_states)
call pt2_alloc(pt2_data_err, N_states)
if(transpose_two_e_int)then
provide mo_bi_ortho_tc_two_e_transp
provide mo_bi_ortho_tc_two_e_transp tc_2e_3idx_coulomb_integrals_transp
endif
call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection
! stop

34
plugins/local/tc_bi_ortho/diagonalize_tc_h.irp.f
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@ -35,8 +35,8 @@ program tc_bi_ortho
print*, ' nb of det = ', N_det
call routine_diag()
call write_tc_energy()
call save_tc_bi_ortho_wavefunction()
! call write_tc_energy()
! call save_tc_bi_ortho_wavefunction()
end
@ -76,28 +76,26 @@ subroutine routine_diag()
PROVIDE noL_2e
endif
PROVIDE htilde_matrix_elmt_bi_ortho
return
if(N_states .eq. 1) then
print*,'eigval_right_tc_bi_orth = ',eigval_right_tc_bi_orth(1)
print*,'e_tc_left_right = ',e_tc_left_right
print*,'e_tilde_bi_orth_00 = ',e_tilde_bi_orth_00
print*,'e_pt2_tc_bi_orth = ',e_pt2_tc_bi_orth
print*,'e_pt2_tc_bi_orth_single = ',e_pt2_tc_bi_orth_single
print*,'e_pt2_tc_bi_orth_double = ',e_pt2_tc_bi_orth_double
print*,'***'
print*,'e_corr_bi_orth = ',e_corr_bi_orth
print*,'e_corr_bi_orth_proj = ',e_corr_bi_orth_proj
print*,'e_corr_bi_orth_proj_abs = ',e_corr_bi_orth_proj_abs
print*,'e_corr_single_bi_orth = ',e_corr_single_bi_orth
print*,'e_corr_double_bi_orth = ',e_corr_double_bi_orth
print*,'e_corr_single_bi_orth_abs = ',e_corr_single_bi_orth_abs
print*,'e_corr_double_bi_orth_abs = ',e_corr_double_bi_orth_abs
! print*,'e_tc_left_right = ',e_tc_left_right
! print*,'e_tilde_bi_orth_00 = ',e_tilde_bi_orth_00
! print*,'e_pt2_tc_bi_orth = ',e_pt2_tc_bi_orth
! print*,'e_pt2_tc_bi_orth_single = ',e_pt2_tc_bi_orth_single
! print*,'e_pt2_tc_bi_orth_double = ',e_pt2_tc_bi_orth_double
! print*,'***'
! print*,'e_corr_bi_orth = ',e_corr_bi_orth
! print*,'e_corr_bi_orth_proj = ',e_corr_bi_orth_proj
! print*,'e_corr_bi_orth_proj_abs = ',e_corr_bi_orth_proj_abs
! print*,'e_corr_single_bi_orth = ',e_corr_single_bi_orth
! print*,'e_corr_double_bi_orth = ',e_corr_double_bi_orth
! print*,'e_corr_single_bi_orth_abs = ',e_corr_single_bi_orth_abs
! print*,'e_corr_double_bi_orth_abs = ',e_corr_double_bi_orth_abs
print*,'Left/right eigenvectors'
do i = 1,N_det
write(*,'(I5,X,(100(F12.7,X)))')i,leigvec_tc_bi_orth(i,1),reigvec_tc_bi_orth(i,1),leigvec_tc_bi_orth(i,1)*reigvec_tc_bi_orth(i,1)
write(*,'(I6,X,(100(F12.7,X)))')i,leigvec_tc_bi_orth(i,1),reigvec_tc_bi_orth(i,1),leigvec_tc_bi_orth(i,1)*reigvec_tc_bi_orth(i,1)
enddo
else

4
plugins/local/tc_keywords/EZFIO.cfg
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@ -14,7 +14,7 @@ default: False
type: logical
doc: If |true|, three-body terms are included
interface: ezfio,provider,ocaml
default: True
default: False
[three_e_3_idx_term]
type: logical
@ -50,7 +50,7 @@ default: False
type: logical
doc: If |true|, standard normal-ordering for L (to be used with three_body_h_tc |false|)
interface: ezfio,provider,ocaml
default: False
default: True
[core_tc_op]
type: logical

6
src/ao_two_e_ints/EZFIO.cfg
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@ -25,16 +25,16 @@ default: 1.e-12
[do_direct_integrals]
type: logical
doc: Compute integrals on the fly (very slow, only for debugging)
doc: Compute integrals on the fly (Useful only for Cholesky decomposition)
interface: ezfio,provider,ocaml
default: False
default: True
ezfio_name: direct
[do_ao_cholesky]
type: logical
doc: Perform Cholesky decomposition of AO integrals
interface: ezfio,provider,ocaml
default: False
default: True
[io_ao_two_e_integrals_erf]
type: Disk_access