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Code Issues Releases Wiki Activity

Removed aligns

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This commit is contained in:
Anthony Scemama 2017-11-27 10:58:32 +01:00
parent fc5f0b9745
commit 12295ce7c0
66 changed files with 649 additions and 1312 deletions
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6
plugins/DensityMatrix/density_matrix.irp.f
View File

@ -167,9 +167,9 @@ END_PROVIDER
END_TEMPLATE
BEGIN_PROVIDER [ double precision, two_body_dm_diag_aa, (mo_tot_num_align,mo_tot_num)]
&BEGIN_PROVIDER [ double precision, two_body_dm_diag_bb, (mo_tot_num_align,mo_tot_num)]
&BEGIN_PROVIDER [ double precision, two_body_dm_diag_ab, (mo_tot_num_align,mo_tot_num)]
BEGIN_PROVIDER [ double precision, two_body_dm_diag_aa, (mo_tot_num,mo_tot_num)]
&BEGIN_PROVIDER [ double precision, two_body_dm_diag_bb, (mo_tot_num,mo_tot_num)]
&BEGIN_PROVIDER [ double precision, two_body_dm_diag_ab, (mo_tot_num,mo_tot_num)]
implicit none
use bitmasks
BEGIN_DOC

4
plugins/FOBOCI/SC2_1h1p.irp.f
View File

@ -725,8 +725,8 @@ subroutine density_matrix_1h1p(dets_in,u_in,density_matrix_alpha,density_matrix_
integer, intent(in) :: dim_in, sze, N_st, Nint
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
double precision, intent(inout) :: u_in(dim_in,N_st)
double precision, intent(inout) :: density_matrix_alpha(mo_tot_num_align,mo_tot_num)
double precision, intent(inout) :: density_matrix_beta(mo_tot_num_align,mo_tot_num)
double precision, intent(inout) :: density_matrix_alpha(mo_tot_num,mo_tot_num)
double precision, intent(inout) :: density_matrix_beta(mo_tot_num,mo_tot_num)
double precision, intent(inout) :: norm
integer :: i,j,k,l

20
plugins/FOBOCI/density_matrix.irp.f
View File

@ -1,5 +1,5 @@
BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha_generators_restart, (mo_tot_num_align,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta_generators_restart, (mo_tot_num_align,mo_tot_num) ]
BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha_generators_restart, (mo_tot_num,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta_generators_restart, (mo_tot_num,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, norm_generators_restart]
implicit none
BEGIN_DOC
@ -40,9 +40,9 @@
!$OMP PRIVATE(j,k,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc, &
!$OMP tmp_a, tmp_b, n_occ_alpha)&
!$OMP SHARED(psi_det_generators_restart,psi_coef_generators_restart,N_int,elec_alpha_num,&
!$OMP elec_beta_num,one_body_dm_mo_alpha_generators_restart,one_body_dm_mo_beta_generators_restart,N_det_generators_restart,mo_tot_num_align,&
!$OMP elec_beta_num,one_body_dm_mo_alpha_generators_restart,one_body_dm_mo_beta_generators_restart,N_det_generators_restart,&
!$OMP mo_tot_num,N_states, state_average_weight)
allocate(tmp_a(mo_tot_num_align,mo_tot_num), tmp_b(mo_tot_num_align,mo_tot_num) )
allocate(tmp_a(mo_tot_num,mo_tot_num), tmp_b(mo_tot_num,mo_tot_num) )
tmp_a = 0.d0
tmp_b = 0.d0
!$OMP DO SCHEDULE(dynamic)
@ -98,7 +98,7 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, one_body_dm_mo_generators_restart, (mo_tot_num_align,mo_tot_num) ]
BEGIN_PROVIDER [ double precision, one_body_dm_mo_generators_restart, (mo_tot_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! One-body density matrix for the generators_restart
@ -106,7 +106,7 @@ BEGIN_PROVIDER [ double precision, one_body_dm_mo_generators_restart, (mo_tot_nu
one_body_dm_mo_generators_restart = one_body_dm_mo_alpha_generators_restart + one_body_dm_mo_beta_generators_restart
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_body_spin_density_mo_generators_restart, (mo_tot_num_align,mo_tot_num) ]
BEGIN_PROVIDER [ double precision, one_body_spin_density_mo_generators_restart, (mo_tot_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! rho(alpha) - rho(beta)
@ -115,16 +115,16 @@ BEGIN_PROVIDER [ double precision, one_body_spin_density_mo_generators_restart,
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha_osoci, (mo_tot_num_align,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta_osoci, (mo_tot_num_align,mo_tot_num) ]
BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha_osoci, (mo_tot_num,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta_osoci, (mo_tot_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! Alpha and beta one-body density matrix that will be used for the OSOCI approach
END_DOC
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha_1h1p, (mo_tot_num_align,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta_1h1p, (mo_tot_num_align,mo_tot_num) ]
BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha_1h1p, (mo_tot_num,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta_1h1p, (mo_tot_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! Alpha and beta one-body density matrix that will be used for the 1h1p approach

4
plugins/FOBOCI/diag_fock_inactiv_virt.irp.f
View File

@ -1,7 +1,7 @@
subroutine diag_inactive_virt_and_update_mos
implicit none
integer :: i,j,i_inact,j_inact,i_virt,j_virt
double precision :: tmp(mo_tot_num_align,mo_tot_num)
double precision :: tmp(mo_tot_num,mo_tot_num)
character*(64) :: label
print*,'Diagonalizing the occ and virt Fock operator'
tmp = 0.d0
@ -38,7 +38,7 @@ end
subroutine diag_inactive_virt_new_and_update_mos
implicit none
integer :: i,j,i_inact,j_inact,i_virt,j_virt,k,k_act
double precision :: tmp(mo_tot_num_align,mo_tot_num),accu,get_mo_bielec_integral
double precision :: tmp(mo_tot_num,mo_tot_num),accu,get_mo_bielec_integral
character*(64) :: label
tmp = 0.d0
do i = 1, mo_tot_num

10
plugins/Hartree_Fock_SlaterDressed/dressing.irp.f
View File

@ -1,4 +1,4 @@
BEGIN_PROVIDER [ double precision, ao_ortho_mono_elec_integral_dressing, (ao_num_align,ao_num) ]
BEGIN_PROVIDER [ double precision, ao_ortho_mono_elec_integral_dressing, (ao_num,ao_num) ]
implicit none
BEGIN_DOC
! Dressing of the core hamiltonian in the orthogonal AO basis set
@ -25,7 +25,7 @@ BEGIN_PROVIDER [ double precision, ao_ortho_mono_elec_integral_dressing, (ao_num
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_ortho_mono_elec_integral, (ao_num_align, ao_num) ]
BEGIN_PROVIDER [ double precision, ao_ortho_mono_elec_integral, (ao_num, ao_num) ]
implicit none
BEGIN_DOC
! h core in orthogonal AO basis
@ -53,7 +53,7 @@ BEGIN_PROVIDER [ double precision, ao_mono_elec_integral_dressing, (ao_num,ao_nu
ao_mono_elec_integral_dressing,size(ao_mono_elec_integral_dressing,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_mono_elec_integral_dressing, (mo_tot_num_align,mo_tot_num) ]
BEGIN_PROVIDER [ double precision, mo_mono_elec_integral_dressing, (mo_tot_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! Dressing of the core hamiltonian in the MO basis set
@ -73,14 +73,14 @@ BEGIN_PROVIDER [ integer, idx_dressing ]
END_PROVIDER
BEGIN_PROVIDER [ double precision, cusp_corrected_mos, (ao_num_align,mo_tot_num) ]
BEGIN_PROVIDER [ double precision, cusp_corrected_mos, (ao_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! Dressing core hamiltonian in the AO basis set
END_DOC
integer :: i,j
double precision, allocatable :: F(:,:), M(:,:)
allocate(F(mo_tot_num_align,mo_tot_num),M(ao_num,mo_tot_num))
allocate(F(mo_tot_num,mo_tot_num),M(ao_num,mo_tot_num))
logical :: oneshot

65
plugins/MRCC_Utils/davidson.irp.f
View File

@ -85,7 +85,6 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_s
double precision, intent(inout) :: u_in(dim_in,N_st_diag)
double precision, intent(out) :: energies(N_st_diag)
integer :: sze_8
integer :: iter
integer :: i,j,k,l,m
logical :: converged
@ -138,13 +137,10 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_s
enddo
write(iunit,'(A)') trim(write_buffer)
integer, external :: align_double
sze_8 = align_double(sze)
allocate( &
W(sze_8,N_st_diag,davidson_sze_max), &
U(sze_8,N_st_diag,davidson_sze_max), &
R(sze_8,N_st_diag), &
W(sze,N_st_diag,davidson_sze_max), &
U(sze,N_st_diag,davidson_sze_max), &
R(sze,N_st_diag), &
h(N_st_diag,davidson_sze_max,N_st_diag,davidson_sze_max), &
y(N_st_diag,davidson_sze_max,N_st_diag,davidson_sze_max), &
residual_norm(N_st_diag), &
@ -199,7 +195,7 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_s
! Compute |W_k> = \sum_i |i><i|H|u_k>
! -----------------------------------------
call H_u_0_mrcc_nstates(W(1,1,iter),U(1,1,iter),H_jj,sze,dets_in,Nint,istate,N_st_diag,sze_8)
call H_u_0_mrcc_nstates(W(1,1,iter),U(1,1,iter),H_jj,sze,dets_in,Nint,istate,N_st_diag,sze)
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
@ -320,7 +316,7 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_s
end
subroutine u_0_H_u_0_mrcc_nstates(e_0,u_0,n,keys_tmp,Nint,istate,N_st,sze_8)
subroutine u_0_H_u_0_mrcc_nstates(e_0,u_0,n,keys_tmp,Nint,istate,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
@ -329,16 +325,16 @@ subroutine u_0_H_u_0_mrcc_nstates(e_0,u_0,n,keys_tmp,Nint,istate,N_st,sze_8)
! n : number of determinants
!
END_DOC
integer, intent(in) :: n,Nint,N_st,sze_8
integer, intent(in) :: n,Nint,N_st,sze
double precision, intent(out) :: e_0(N_st)
double precision, intent(in) :: u_0(sze_8,N_st)
double precision, intent(in) :: u_0(sze,N_st)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
integer,intent(in) :: istate
double precision, allocatable :: v_0(:,:), H_jj(:)
double precision :: u_dot_u,u_dot_v,diag_H_mat_elem
integer :: i,j
allocate(H_jj(n), v_0(sze_8,N_st))
allocate(H_jj(n), v_0(sze,N_st))
do i = 1, n
H_jj(i) = diag_H_mat_elem(keys_tmp(1,1,i),Nint)
enddo
@ -347,7 +343,7 @@ subroutine u_0_H_u_0_mrcc_nstates(e_0,u_0,n,keys_tmp,Nint,istate,N_st,sze_8)
H_jj(idx_ref(i)) += delta_ii(istate,i)
enddo
call H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate,N_st,sze_8)
call H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate,N_st,sze)
do i=1,N_st
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n)
enddo
@ -355,7 +351,7 @@ subroutine u_0_H_u_0_mrcc_nstates(e_0,u_0,n,keys_tmp,Nint,istate,N_st,sze_8)
end
subroutine H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate_in,N_st,sze_8)
subroutine H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate_in,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
@ -365,9 +361,9 @@ subroutine H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate_in,N_st,sze_8)
!
! H_jj : array of <j|H|j>
END_DOC
integer, intent(in) :: n,Nint,istate_in,N_st,sze_8
double precision, intent(out) :: v_0(sze_8,N_st)
double precision, intent(in) :: u_0(sze_8,N_st)
integer, intent(in) :: n,Nint,istate_in,N_st,sze
double precision, intent(out) :: v_0(sze,N_st)
double precision, intent(in) :: u_0(sze,N_st)
double precision, intent(in) :: H_jj(n)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
double precision :: hij
@ -396,9 +392,9 @@ subroutine H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate_in,N_st,sze_8)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version,N_st,sze_8,&
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version,N_st,sze,&
!$OMP istate_in,delta_ij,N_det_ref,N_det_non_ref,idx_ref,idx_non_ref)
allocate(vt(sze_8,N_st))
allocate(vt(sze,N_st))
Vt = 0.d0
!$OMP DO SCHEDULE(static,1)
@ -590,7 +586,7 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
double precision, intent(inout) :: u_in(dim_in,N_st_diag)
double precision, intent(out) :: energies(N_st_diag)
integer :: sze_8
integer :: sze
integer :: iter
integer :: i,j,k,l,m
logical :: converged
@ -649,14 +645,11 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
enddo
write(iunit,'(A)') trim(write_buffer)
integer, external :: align_double
sze_8 = align_double(sze)
itermax = min(davidson_sze_max, sze/N_st_diag)
allocate( &
W(sze_8,N_st_diag*itermax), &
U(sze_8,N_st_diag*itermax), &
S(sze_8,N_st_diag*itermax), &
W(sze,N_st_diag*itermax), &
U(sze,N_st_diag*itermax), &
S(sze,N_st_diag*itermax), &
h(N_st_diag*itermax,N_st_diag*itermax), &
y(N_st_diag*itermax,N_st_diag*itermax), &
s_(N_st_diag*itermax,N_st_diag*itermax), &
@ -722,7 +715,7 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
! -----------------------------------------
call H_S2_u_0_mrcc_nstates(W(1,shift+1),S(1,shift+1),U(1,shift+1),H_jj,S2_jj,sze,dets_in,Nint,&
istate,N_st_diag,sze_8)
istate,N_st_diag,sze)
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
@ -960,7 +953,7 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
end
subroutine H_S2_u_0_mrcc_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,istate_in,N_st,sze_8)
subroutine H_S2_u_0_mrcc_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,istate_in,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
@ -972,9 +965,9 @@ subroutine H_S2_u_0_mrcc_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,istate_i
!
! S2_jj : array of <j|S^2|j>
END_DOC
integer, intent(in) :: N_st,n,Nint, sze_8, istate_in
double precision, intent(out) :: v_0(sze_8,N_st), s_0(sze_8,N_st)
double precision, intent(in) :: u_0(sze_8,N_st)
integer, intent(in) :: N_st,n,Nint, sze, istate_in
double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
double precision, intent(in) :: u_0(sze,N_st)
double precision, intent(in) :: H_jj(n), S2_jj(n)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
double precision :: hij,s2
@ -987,20 +980,16 @@ subroutine H_S2_u_0_mrcc_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,istate_i
integer(bit_kind) :: sorted_i(Nint)
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
integer :: N_st_8
integer, external :: align_double
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
N_st_8 = align_double(N_st)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
ASSERT (n>0)
PROVIDE ref_bitmask_energy
allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
allocate(ut(N_st_8,n))
allocate(ut(N_st,n))
v_0 = 0.d0
s_0 = 0.d0
@ -1017,9 +1006,9 @@ subroutine H_S2_u_0_mrcc_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,istate_i
PROVIDE delta_ij_s2
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
!$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8, &
!$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st, &
!$OMP N_det_ref, idx_ref, N_det_non_ref, idx_non_ref, delta_ij, delta_ij_s2,istate_in)
allocate(vt(N_st_8,n),st(N_st_8,n))
allocate(vt(N_st,n),st(N_st,n))
Vt = 0.d0
St = 0.d0

2
plugins/Perturbation/pt2_equations.irp.f
View File

@ -314,7 +314,7 @@ subroutine pt2_epstein_nesbet_SC2_projected ($arguments)
degree = popcnt(xor( ref_bitmask(1,1), det_pert(1,1))) + &
popcnt(xor( ref_bitmask(1,2), det_pert(1,2)))
!DEC$ NOUNROLL
!DIR$ NOUNROLL
do l=2,Nint
degree = degree+ popcnt(xor( ref_bitmask(l,1), det_pert(l,1))) + &
popcnt(xor( ref_bitmask(l,2), det_pert(l,2)))

4
plugins/Properties/average.irp.f
View File

@ -1,7 +1,7 @@
subroutine get_average(array,density,average)
implicit none
double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
double precision, intent(in) :: density(mo_tot_num_align,mo_tot_num)
double precision, intent(in) :: array(mo_tot_num,mo_tot_num)
double precision, intent(in) :: density(mo_tot_num,mo_tot_num)
double precision, intent(out):: average
integer :: i,j
BEGIN_DOC

6
plugins/Properties/delta_rho.irp.f
View File

@ -73,7 +73,7 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_integrated_delta_rho_all_points, (ao_num_align, ao_num, N_z_pts)]
BEGIN_PROVIDER [ double precision, ao_integrated_delta_rho_all_points, (ao_num, ao_num, N_z_pts)]
BEGIN_DOC
! array of the overlap in x,y between the AO function and integrated between [z,z+dz] in the z axis
! for all the z points that are given (N_z_pts)
@ -148,7 +148,7 @@ BEGIN_PROVIDER [integer, i_unit_integrated_delta_rho]
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_integrated_delta_rho_one_point, (ao_num_align, ao_num )]
BEGIN_PROVIDER [ double precision, ao_integrated_delta_rho_one_point, (ao_num, ao_num )]
BEGIN_DOC
! array of the overlap in x,y between the AO function and integrated between [z,z+dz] in the z axis
! for one specific z point
@ -209,7 +209,7 @@ BEGIN_PROVIDER [ double precision, ao_integrated_delta_rho_one_point, (ao_num_al
!$OMP END PARALLEL DO
END_PROVIDER
BEGIN_PROVIDER [double precision, mo_integrated_delta_rho_one_point, (mo_tot_num_align,mo_tot_num)]
BEGIN_PROVIDER [double precision, mo_integrated_delta_rho_one_point, (mo_tot_num,mo_tot_num)]
BEGIN_DOC
!
! array of the integrals needed of integrated_rho(alpha,z) - integrated_rho(beta,z) for z = z_one_point

6
plugins/Properties/mulliken.irp.f
View File

@ -1,5 +1,5 @@
BEGIN_PROVIDER [double precision, spin_population, (ao_num_align,ao_num)]
BEGIN_PROVIDER [double precision, spin_population, (ao_num,ao_num)]
implicit none
integer :: i,j
BEGIN_DOC
@ -57,8 +57,8 @@ BEGIN_PROVIDER [double precision, mulliken_spin_densities, (nucl_num)]
END_PROVIDER
BEGIN_PROVIDER [double precision, electronic_population_alpha, (ao_num_align,ao_num)]
&BEGIN_PROVIDER [double precision, electronic_population_beta, (ao_num_align,ao_num)]
BEGIN_PROVIDER [double precision, electronic_population_alpha, (ao_num,ao_num)]
&BEGIN_PROVIDER [double precision, electronic_population_beta, (ao_num,ao_num)]
implicit none
integer :: i,j
BEGIN_DOC

4
plugins/Properties/routines_test.irp.f
View File

@ -2,7 +2,7 @@
subroutine test_average_value(array,value)
implicit none
double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
double precision, intent(in) :: array(mo_tot_num,mo_tot_num)
double precision, intent(in) :: value
double precision :: tmp,hij
integer :: i,j
@ -24,7 +24,7 @@ end
subroutine test_average_value_alpha_beta(array,value)
implicit none
double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
double precision, intent(in) :: array(mo_tot_num,mo_tot_num)
double precision, intent(in) :: value
double precision :: tmp,hij
integer :: i,j

22
plugins/Properties/slater_rules_mono_electronic.irp.f
View File

@ -10,7 +10,7 @@ subroutine i_O1_j(array,key_i,key_j,Nint,hij)
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: hij
double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
double precision, intent(in) :: array(mo_tot_num,mo_tot_num)
integer :: exc(0:2,2,2)
integer :: degree
@ -25,7 +25,7 @@ subroutine i_O1_j(array,key_i,key_j,Nint,hij)
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
hij = 0.d0
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call get_excitation_degree(key_i,key_j,degree,Nint)
select case (degree)
case (2)
@ -53,7 +53,7 @@ subroutine i_O1_psi(array,key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
use bitmasks
implicit none
integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate
double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
double precision, intent(in) :: array(mo_tot_num,mo_tot_num)
integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
integer(bit_kind), intent(in) :: key(Nint,2)
double precision, intent(in) :: coef(Ndet_max,Nstate)
@ -80,7 +80,7 @@ subroutine i_O1_psi(array,key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
call filter_connected_mono(keys,key,Nint,Ndet,idx)
do ii=1,idx(0)
i = idx(ii)
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call i_O1_j(array,keys(1,1,i),key,Nint,hij)
do j = 1, Nstate
i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij
@ -96,7 +96,7 @@ double precision function diag_O1_mat_elem(array,det_in,Nint)
END_DOC
integer,intent(in) :: Nint
integer(bit_kind),intent(in) :: det_in(Nint,2)
double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
double precision, intent(in) :: array(mo_tot_num,mo_tot_num)
integer :: i, ispin,tmp
integer :: occ_det(Nint*bit_kind_size,2)
@ -120,7 +120,7 @@ subroutine i_O1_psi_alpha_beta(array,key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H
use bitmasks
implicit none
integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate
double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
double precision, intent(in) :: array(mo_tot_num,mo_tot_num)
integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
integer(bit_kind), intent(in) :: key(Nint,2)
double precision, intent(in) :: coef(Ndet_max,Nstate)
@ -147,7 +147,7 @@ subroutine i_O1_psi_alpha_beta(array,key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H
call filter_connected_mono(keys,key,Nint,Ndet,idx)
do ii=1,idx(0)
i = idx(ii)
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call i_O1_j_alpha_beta(array,keys(1,1,i),key,Nint,hij)
do j = 1, Nstate
i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij
@ -167,7 +167,7 @@ subroutine i_O1_j_alpha_beta(array,key_i,key_j,Nint,hij)
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: hij
double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
double precision, intent(in) :: array(mo_tot_num,mo_tot_num)
integer :: exc(0:2,2,2)
integer :: degree
@ -182,7 +182,7 @@ subroutine i_O1_j_alpha_beta(array,key_i,key_j,Nint,hij)
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
hij = 0.d0
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call get_excitation_degree(key_i,key_j,degree,Nint)
select case (degree)
case (2)
@ -215,7 +215,7 @@ double precision function diag_O1_mat_elem_alpha_beta(array,det_in,Nint)
END_DOC
integer,intent(in) :: Nint
integer(bit_kind),intent(in) :: det_in(Nint,2)
double precision, intent(in) :: array(mo_tot_num_align,mo_tot_num)
double precision, intent(in) :: array(mo_tot_num,mo_tot_num)
integer :: i, ispin,tmp
integer :: occ_det(Nint*bit_kind_size,2)
@ -319,7 +319,7 @@ subroutine filter_connected_mono(key1,key2,Nint,sze,idx)
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = 0
!DEC$ LOOP COUNT MIN(4)
!DIR$ LOOP COUNT MIN(4)
do j=1,Nint
degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +&
popcnt(xor( key1(j,2,i), key2(j,2)))

2
plugins/Selectors_CASSD/NEEDED_CHILDREN_MODULES
View File

@ -1 +1 @@
Selectors_Utils

31
plugins/Selectors_CASSD/selectors.irp.f
View File

@ -1,10 +1,5 @@
use bitmasks
BEGIN_PROVIDER [ integer, psi_selectors_size ]
implicit none
psi_selectors_size = psi_det_size
END_PROVIDER
BEGIN_PROVIDER [ integer, N_det_selectors]
implicit none
BEGIN_DOC
@ -66,30 +61,4 @@ END_PROVIDER
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp, (N_states,psi_selectors_size) ]
implicit none
BEGIN_DOC
! Transposed psi_selectors
END_DOC
integer :: i,k
do i=1,N_det_selectors
do k=1,N_states
psi_selectors_coef_transp(k,i) = psi_selectors_coef(i,k)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_selectors_diag_h_mat, (psi_selectors_size) ]
implicit none
BEGIN_DOC
! Diagonal elements of the H matrix for each selectors
END_DOC
integer :: i
double precision :: diag_H_mat_elem
do i = 1, N_det_selectors
psi_selectors_diag_h_mat(i) = diag_H_mat_elem(psi_selectors(1,1,i),N_int)
enddo
END_PROVIDER

121
plugins/Selectors_CASSD/zmq.irp.f
View File

@ -1,121 +0,0 @@
subroutine zmq_put_psi(zmq_to_qp_run_socket,worker_id, energy, size_energy)
use f77_zmq
implicit none
BEGIN_DOC
! Put the wave function on the qp_run scheduler
END_DOC
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
integer, intent(in) :: worker_id
integer, intent(in) :: size_energy
double precision, intent(out) :: energy(size_energy)
integer :: rc
integer*8 :: rc8
character*(256) :: msg
write(msg,*) 'put_psi ', worker_id, N_states, N_det, psi_det_size, n_det_generators, n_det_selectors
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE)
if (rc /= len(trim(msg))) then
print *, 'f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE)'
stop 'error'
endif
rc8 = f77_zmq_send8(zmq_to_qp_run_socket,psi_det,N_int*2_8*N_det*bit_kind,ZMQ_SNDMORE)
if (rc8 /= N_int*2_8*N_det*bit_kind) then
print *, 'f77_zmq_send8(zmq_to_qp_run_socket,psi_det,N_int*2_8*N_det*bit_kind,ZMQ_SNDMORE)'
stop 'error'
endif
rc8 = f77_zmq_send8(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8_8,ZMQ_SNDMORE)
if (rc8 /= psi_det_size*N_states*8_8) then
print *, 'f77_zmq_send8(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8_8,ZMQ_SNDMORE)'
stop 'error'
endif
rc = f77_zmq_send(zmq_to_qp_run_socket,energy,size_energy*8,0)
if (rc /= size_energy*8) then
print *, 'f77_zmq_send(zmq_to_qp_run_socket,energy,size_energy*8,0)'
stop 'error'
endif
rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
if (msg(1:rc) /= 'put_psi_reply 1') then
print *, rc, trim(msg)
print *, 'Error in put_psi_reply'
stop 'error'
endif
end
subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id, energy, size_energy)
use f77_zmq
implicit none
BEGIN_DOC
! Get the wave function from the qp_run scheduler
END_DOC
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
integer, intent(in) :: worker_id
integer, intent(in) :: size_energy
double precision, intent(out) :: energy(size_energy)
integer :: rc
integer*8 :: rc8
character*(64) :: msg
write(msg,*) 'get_psi ', worker_id
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)
if (rc /= len(trim(msg))) then
print *, 'f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)'
stop 'error'
endif
rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
if (msg(1:13) /= 'get_psi_reply') then
print *, rc, trim(msg)
print *, 'Error in get_psi_reply'
stop 'error'
endif
integer :: N_states_read, N_det_read, psi_det_size_read
integer :: N_det_selectors_read, N_det_generators_read
read(msg(14:rc),*) N_states_read, N_det_read, psi_det_size_read, &
N_det_generators_read, N_det_selectors_read
N_states = N_states_read
N_det = N_det_read
psi_det_size = psi_det_size_read
TOUCH psi_det_size N_det N_states
rc8 = f77_zmq_recv8(zmq_to_qp_run_socket,psi_det,N_int*2_8*N_det*bit_kind,0)
if (rc8 /= N_int*2_8*N_det*bit_kind) then
print *, 'f77_zmq_recv(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE)'
stop 'error'
endif
rc8 = f77_zmq_recv8(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8_8,0)
if (rc8 /= psi_det_size*N_states*8_8) then
print *, '77_zmq_recv8(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8_8,ZMQ_SNDMORE)'
stop 'error'
endif
TOUCH psi_det psi_coef
rc = f77_zmq_recv(zmq_to_qp_run_socket,energy,size_energy*8,0)
if (rc /= size_energy*8) then
print *, '77_zmq_recv(zmq_to_qp_run_socket,energy,size_energy*8,0)'
stop 'error'
endif
if (N_det_generators_read > 0) then
N_det_generators = N_det_generators_read
TOUCH N_det_generators
endif
if (N_det_selectors_read > 0) then
N_det_selectors = N_det_selectors_read
TOUCH N_det_selectors
endif
end

2
plugins/Selectors_full/NEEDED_CHILDREN_MODULES
View File

@ -1 +1 @@
Determinants Hartree_Fock
Determinants Hartree_Fock Selectors_Utils

31
plugins/Selectors_full/selectors.irp.f
View File

@ -1,10 +1,5 @@
use bitmasks
BEGIN_PROVIDER [ integer, psi_selectors_size ]
implicit none
psi_selectors_size = psi_det_size
END_PROVIDER
BEGIN_PROVIDER [ integer, N_det_selectors]
implicit none
BEGIN_DOC
@ -50,30 +45,4 @@ END_PROVIDER
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp, (N_states,psi_selectors_size) ]
implicit none
BEGIN_DOC
! Transposed psi_selectors
END_DOC
integer :: i,k
do i=1,N_det_selectors
do k=1,N_states
psi_selectors_coef_transp(k,i) = psi_selectors_coef(i,k)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_selectors_diag_h_mat, (psi_selectors_size) ]
implicit none
BEGIN_DOC
! Diagonal elements of the H matrix for each selectors
END_DOC
integer :: i
double precision :: diag_H_mat_elem
do i = 1, N_det_selectors
psi_selectors_diag_h_mat(i) = diag_H_mat_elem(psi_selectors(1,1,i),N_int)
enddo
END_PROVIDER

2
plugins/Selectors_no_sorted/NEEDED_CHILDREN_MODULES
View File

@ -1 +1 @@
Determinants
Determinants Selectors_Utils

79
plugins/Selectors_no_sorted/e_corr_selectors.irp.f
View File

@ -1,79 +0,0 @@
use bitmasks
BEGIN_PROVIDER [integer, exc_degree_per_selectors, (N_det_selectors)]
&BEGIN_PROVIDER [integer, double_index_selectors, (N_det_selectors)]
&BEGIN_PROVIDER [integer, n_double_selectors]
implicit none
BEGIN_DOC
! degree of excitation respect to Hartree Fock for the wave function
!
! for the all the selectors determinants
!
! double_index_selectors = list of the index of the double excitations
!
! n_double_selectors = number of double excitations in the selectors determinants
END_DOC
integer :: i,degree
n_double_selectors = 0
do i = 1, N_det_selectors
call get_excitation_degree(psi_selectors(1,1,i),ref_bitmask,degree,N_int)
exc_degree_per_selectors(i) = degree
if(degree==2)then
n_double_selectors += 1
double_index_selectors(n_double_selectors) =i
endif
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, coef_hf_selector]
&BEGIN_PROVIDER[double precision, inv_selectors_coef_hf]
&BEGIN_PROVIDER[double precision, inv_selectors_coef_hf_squared]
&BEGIN_PROVIDER[double precision, E_corr_per_selectors, (N_det_selectors)]
&BEGIN_PROVIDER[double precision, i_H_HF_per_selectors, (N_det_selectors)]
&BEGIN_PROVIDER[double precision, Delta_E_per_selector, (N_det_selectors)]
&BEGIN_PROVIDER[double precision, E_corr_double_only ]
&BEGIN_PROVIDER[double precision, E_corr_second_order ]
implicit none
BEGIN_DOC
! energy of correlation per determinant respect to the Hartree Fock determinant
!
! for the all the double excitations in the selectors determinants
!
! E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
!
! E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
!
! coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
END_DOC
PROVIDE ref_bitmask_energy psi_selectors ref_bitmask N_int psi_selectors
integer :: i,degree
double precision :: hij,diag_H_mat_elem
E_corr_double_only = 0.d0
E_corr_second_order = 0.d0
do i = 1, N_det_selectors
if(exc_degree_per_selectors(i)==2)then
call i_H_j(ref_bitmask,psi_selectors(1,1,i),N_int,hij)
i_H_HF_per_selectors(i) = hij
E_corr_per_selectors(i) = psi_selectors_coef(i,1) * hij
E_corr_double_only += E_corr_per_selectors(i)
E_corr_second_order += hij * hij /(ref_bitmask_energy - diag_H_mat_elem(psi_selectors(1,1,i),N_int))
elseif(exc_degree_per_selectors(i) == 0)then
coef_hf_selector = psi_selectors_coef(i,1)
E_corr_per_selectors(i) = -1000.d0
Delta_E_per_selector(i) = 0.d0
else
E_corr_per_selectors(i) = -1000.d0
endif
enddo
if (dabs(coef_hf_selector) > 1.d-8) then
inv_selectors_coef_hf = 1.d0/coef_hf_selector
inv_selectors_coef_hf_squared = inv_selectors_coef_hf * inv_selectors_coef_hf
else
inv_selectors_coef_hf = 0.d0
inv_selectors_coef_hf_squared = 0.d0
endif
do i = 1,n_double_selectors
E_corr_per_selectors(double_index_selectors(i)) *=inv_selectors_coef_hf
enddo
E_corr_double_only = E_corr_double_only * inv_selectors_coef_hf
END_PROVIDER

20
plugins/Selectors_no_sorted/selectors.irp.f
View File

@ -1,12 +1,5 @@
use bitmasks
BEGIN_PROVIDER [ integer, psi_selectors_size ]
implicit none
psi_selectors_size = psi_det_size
END_PROVIDER
BEGIN_PROVIDER [ integer, N_det_selectors]
implicit none
BEGIN_DOC
@ -45,16 +38,3 @@ END_PROVIDER
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_selectors_diag_h_mat, (psi_selectors_size) ]
implicit none
BEGIN_DOC
! Diagonal elements of the H matrix for each selectors
END_DOC
integer :: i
double precision :: diag_H_mat_elem
do i = 1, N_det_selectors
psi_selectors_diag_h_mat(i) = diag_H_mat_elem(psi_selectors(1,1,i),N_int)
enddo
END_PROVIDER

2
plugins/read_integral/read_integrals_mo.irp.f
View File

@ -28,7 +28,7 @@ subroutine run
call ezfio_get_mo_basis_mo_tot_num(mo_tot_num)
allocate (A(mo_tot_num_align,mo_tot_num))
allocate (A(mo_tot_num,mo_tot_num))
A = 0.d0
iunit = getunitandopen('kinetic_mo','r')

16
src/AO_Basis/ao_overlap.irp.f
View File

@ -1,7 +1,7 @@
BEGIN_PROVIDER [ double precision, ao_overlap,(ao_num_align,ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_overlap_x,(ao_num_align,ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_overlap_y,(ao_num_align,ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_overlap_z,(ao_num_align,ao_num) ]
BEGIN_PROVIDER [ double precision, ao_overlap,(ao_num,ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_overlap_x,(ao_num,ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_overlap_y,(ao_num,ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_overlap_z,(ao_num,ao_num) ]
implicit none
BEGIN_DOC
! Overlap between atomic basis functions:
@ -34,8 +34,6 @@
power_A(1) = ao_power( j, 1 )
power_A(2) = ao_power( j, 2 )
power_A(3) = ao_power( j, 3 )
!DEC$ VECTOR ALIGNED
!DEC$ VECTOR ALWAYS
do i= 1,ao_num
ao_overlap(i,j)= 0.d0
ao_overlap_x(i,j)= 0.d0
@ -49,7 +47,6 @@
power_B(3) = ao_power( i, 3 )
do n = 1,ao_prim_num(j)
alpha = ao_expo_ordered_transp(n,j)
!DEC$ VECTOR ALIGNED
do l = 1, ao_prim_num(i)
beta = ao_expo_ordered_transp(l,i)
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
@ -72,7 +69,7 @@
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num_align,ao_num) ]
BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num,ao_num) ]
implicit none
BEGIN_DOC
! Overlap between absolute value of atomic basis functions:
@ -103,8 +100,6 @@ BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num_align,ao_num) ]
power_A(1) = ao_power( j, 1 )
power_A(2) = ao_power( j, 2 )
power_A(3) = ao_power( j, 3 )
!DEC$ VECTOR ALIGNED
!DEC$ VECTOR ALWAYS
do i= 1,ao_num
ao_overlap_abs(i,j)= 0.d0
B_center(1) = nucl_coord( ao_nucl(i), 1 )
@ -115,7 +110,6 @@ BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num_align,ao_num) ]
power_B(3) = ao_power( i, 3 )
do n = 1,ao_prim_num(j)
alpha = ao_expo_ordered_transp(n,j)
!DEC$ VECTOR ALIGNED
do l = 1, ao_prim_num(i)
beta = ao_expo_ordered_transp(l,i)
call overlap_x_abs(A_center(1),B_center(1),alpha,beta,power_A(1),power_B(1),overlap_x,lower_exp_val,dx,dim1)

31
src/AO_Basis/aos.irp.f
View File

@ -1,14 +1,3 @@
BEGIN_PROVIDER [ integer, ao_num_align ]
implicit none
BEGIN_DOC
! Number of atomic orbitals align
END_DOC
integer :: align_double
ao_num_align = align_double(ao_num)
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_prim_num_max ]
implicit none
ao_prim_num_max = 0
@ -16,7 +5,7 @@ BEGIN_PROVIDER [ integer, ao_prim_num_max ]
call ezfio_get_ao_basis_ao_prim_num_max(ao_prim_num_max)
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num_align,ao_prim_num_max) ]
BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num,ao_prim_num_max) ]
&BEGIN_PROVIDER [ double precision, ao_coef_normalization_factor, (ao_num) ]
implicit none
BEGIN_DOC
@ -86,8 +75,8 @@ BEGIN_PROVIDER [ double precision, ao_coef_normalization_libint_factor, (ao_num)
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered, (ao_num_align,ao_prim_num_max) ]
&BEGIN_PROVIDER [ double precision, ao_expo_ordered, (ao_num_align,ao_prim_num_max) ]
BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered, (ao_num,ao_prim_num_max) ]
&BEGIN_PROVIDER [ double precision, ao_expo_ordered, (ao_num,ao_prim_num_max) ]
implicit none
BEGIN_DOC
! Sorted primitives to accelerate 4 index MO transformation
@ -112,7 +101,7 @@ END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered_transp, (ao_prim_num_max_align,ao_num) ]
BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered_transp, (ao_prim_num_max,ao_num) ]
implicit none
BEGIN_DOC
! Transposed ao_coef_normalized_ordered
@ -126,7 +115,7 @@ BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered_transp, (ao_prim_n
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_expo_ordered_transp, (ao_prim_num_max_align,ao_num) ]
BEGIN_PROVIDER [ double precision, ao_expo_ordered_transp, (ao_prim_num_max,ao_num) ]
implicit none
BEGIN_DOC
! Transposed ao_expo_ordered
@ -155,16 +144,6 @@ END_PROVIDER
ao_l_max = maxval(ao_l)
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_prim_num_max_align ]
implicit none
BEGIN_DOC
! Number of primitives per atomic orbital aligned
END_DOC
integer :: align_double
ao_prim_num_max_align = align_double(ao_prim_num_max)
END_PROVIDER
integer function ao_power_index(nx,ny,nz)
implicit none
integer, intent(in) :: nx, ny, nz

44
src/Bitmask/mpi.irp.f Normal file
View File

@ -0,0 +1,44 @@
BEGIN_PROVIDER [ integer, mpi_bit_kind ]
use bitmasks
implicit none
BEGIN_DOC
! MPI bit kind type
END_DOC
IRP_IF MPI
include 'mpif.h'
if (bit_kind == 4) then
mpi_bit_kind = MPI_INTEGER4
else if (bit_kind == 8) then
mpi_bit_kind = MPI_INTEGER8
else
stop 'Wrong bit kind in mpi_bit_kind'
endif
IRP_ELSE
mpi_bit_kind = -1
IRP_ENDIF
END_PROVIDER
subroutine broadcast_chunks_bit_kind(A, LDA)
use bitmasks
implicit none
integer, intent(in) :: LDA
integer(bit_kind), intent(inout) :: A(LDA)
BEGIN_DOC
! Broadcast with chunks of ~2GB
END_DOC
IRP_IF MPI
include 'mpif.h'
integer :: i, sze, ierr
do i=1,LDA,200000000/bit_kind_size
sze = min(LDA-i+1, 200000000/bit_kind_size)
call MPI_BCAST (A(i), sze, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
print *, irp_here//': Unable to broadcast chunks bit_kind', i
stop -1
endif
enddo
IRP_ENDIF
end

66
src/Davidson/davidson_parallel.irp.f
View File

@ -371,3 +371,69 @@ BEGIN_PROVIDER [ integer, nthreads_davidson ]
call write_int(6,nthreads_davidson,'Number of threads for Diagonalization')
END_PROVIDER
subroutine zmq_put_N_states_diag(zmq_to_qp_run_socket,worker_id)
use f77_zmq
implicit none
BEGIN_DOC
! Put N_states_diag on the qp_run scheduler
END_DOC
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
integer, intent(in) :: worker_id
integer :: rc
character*(256) :: msg
write(msg,'(A8,1X,I8,1X,A230)') 'put_data', worker_id, 'N_states_diag'
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE)
if (rc /= len(trim(msg))) then
print *, irp_here, ': Error sending N_states_diag'
stop 'error'
endif
rc = f77_zmq_send(zmq_to_qp_run_socket,N_states_diag,4,0)
if (rc /= 4) then
print *, irp_here, ': Error sending N_states_diag'
stop 'error'
endif
rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
if (msg(1:rc) /= 'put_data_reply ok') then
print *, rc, trim(msg)
print *, irp_here, ': Error in put_data_reply'
stop 'error'
endif
end
subroutine zmq_get_N_states_diag(zmq_to_qp_run_socket, worker_id)
use f77_zmq
implicit none
BEGIN_DOC
! Get N_states_diag from the qp_run scheduler
END_DOC
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
integer, intent(in) :: worker_id
integer :: rc
character*(64) :: msg
write(msg,'(A8,1X,I8,1X,A230)') 'get_data', worker_id, 'N_states_diag'
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)
if (rc /= len(trim(msg))) then
print *, irp_here, ': Error getting N_states_diag'
stop 'error'
endif
rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
if (msg(1:14) /= 'get_data_reply') then
print *, rc, trim(msg)
print *, irp_here, ': Error in get_data_reply'
stop 'error'
endif
rc = f77_zmq_recv(zmq_to_qp_run_socket,N_states_diag,4,0)
if (rc /= 4) then
print *, irp_here, ': Error getting N_states_diag'
stop 'error'
endif
end

2
src/Davidson/diagonalization.irp.f
View File

@ -363,8 +363,6 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
enddo
write(iunit,'(A)') trim(write_buffer)
integer, external :: align_double
allocate( &
kl_pairs(2,N_st_diag*(N_st_diag+1)/2), &
W(sze,N_st_diag,davidson_sze_max), &

1
src/Davidson/diagonalization_hs2.irp.f
View File

@ -113,7 +113,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
stop -1
endif
integer, external :: align_double
itermax = max(3,min(davidson_sze_max, sze/N_st_diag))
PROVIDE nuclear_repulsion expected_s2 psi_bilinear_matrix_order psi_bilinear_matrix_order_reverse

518
src/Davidson/u0Hu0_old.irp.f
View File

@ -1,518 +0,0 @@
subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
! Computes v_0 = H|u_0>
!
! n : number of determinants
!
! H_jj : array of <j|H|j>
!
END_DOC
integer, intent(in) :: N_st,n,Nint, sze
double precision, intent(out) :: v_0(sze,N_st)
double precision, intent(in) :: u_0(sze,N_st)
double precision, intent(in) :: H_jj(n)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
double precision :: hij,s2
double precision, allocatable :: vt(:,:), ut(:,:), st(:,:)
integer :: i,j,k,l, jj,ii
integer :: i0, j0
integer, allocatable :: shortcut(:,:), sort_idx(:,:)
integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
integer(bit_kind) :: sorted_i(Nint)
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
integer :: N_st_8
integer, external :: align_double
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut, st
N_st_8 = align_double(N_st)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
ASSERT (n>0)
PROVIDE ref_bitmask_energy
allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
allocate( ut(N_st_8,n))
v_0 = 0.d0
call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
!$OMP SHARED(n,keys_tmp,ut,Nint,u_0,v_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
allocate(vt(N_st_8,n),st(N_st_8,n))
Vt = 0.d0
St = 0.d0
!$OMP DO
do i=1,n
do istate=1,N_st
ut(istate,i) = u_0(sort_idx(i,2),istate)
enddo
enddo
!$OMP END DO
!$OMP DO SCHEDULE(static,1)
do sh=1,shortcut(0,2)
do i=shortcut(sh,2),shortcut(sh+1,2)-1
org_i = sort_idx(i,2)
do j=shortcut(sh,2),shortcut(sh+1,2)-1
org_j = sort_idx(j,2)
ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
if (ext > 4) exit
end do
if(ext == 4) then
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
end if
end do
end do
enddo
!$OMP END DO
!$OMP DO
do i=1,n
do istate=1,N_st
ut(istate,i) = u_0(sort_idx(i,1),istate)
enddo
enddo
!$OMP END DO
!$OMP DO SCHEDULE(static,1)
do sh=1,shortcut(0,1)
do sh2=1,shortcut(0,1)
if (sh==sh2) cycle
exa = 0
do ni=1,Nint
exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
end do
if(exa > 2) then
cycle
end if
do i=shortcut(sh,1),shortcut(sh+1,1)-1
org_i = sort_idx(i,1)
do ni=1,Nint
sorted_i(ni) = sorted(ni,i,1)
enddo
do j=shortcut(sh2,1),shortcut(sh2+1,1)-1
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
if (ext > 4) exit
end do
if(ext <= 4) then
org_j = sort_idx(j,1)
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
if (hij /= 0.d0) then
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
enddo
endif
if (ext /= 2) then
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
if (s2 /= 0.d0) then
do istate=1,n_st
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
endif
endif
endif
enddo
enddo
enddo
exa = 0
do i=shortcut(sh,1),shortcut(sh+1,1)-1
org_i = sort_idx(i,1)
do ni=1,Nint
sorted_i(ni) = sorted(ni,i,1)
enddo
do j=shortcut(sh,1),i-1
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
if (ext > 4) exit
end do
if(ext <= 4) then
org_j = sort_idx(j,1)
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
if (hij /= 0.d0) then
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
enddo
endif
if (ext /= 2) then
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
if (s2 /= 0.d0) then
do istate=1,n_st
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
endif
endif
endif
enddo
do j=i+1,shortcut(sh+1,1)-1
if (i==j) cycle
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
if (ext > 4) exit
end do
if(ext <= 4) then
org_j = sort_idx(j,1)
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
if (hij /= 0.d0) then
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
enddo
endif
if (ext /= 2) then
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
if (s2 /= 0.d0) then
do istate=1,n_st
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
endif
endif
endif
enddo
enddo
enddo
!$OMP END DO
do istate=1,N_st
do i=1,n
!$OMP ATOMIC
v_0(i,istate) = v_0(i,istate) + vt(istate,i)
enddo
enddo
deallocate(vt,st)
!$OMP END PARALLEL
do istate=1,N_st
do i=1,n
v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
enddo
enddo
deallocate (shortcut, sort_idx, sorted, version, ut)
end
subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
!
! n : number of determinants
!
! H_jj : array of <j|H|j>
!
! S2_jj : array of <j|S^2|j>
END_DOC
integer, intent(in) :: N_st,n,Nint, sze
double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
double precision, intent(in) :: u_0(sze,N_st)
double precision, intent(in) :: H_jj(n), S2_jj(n)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
double precision :: hij,s2
double precision, allocatable :: vt(:,:), ut(:,:), st(:,:)
integer :: i,j,k,l, jj,ii
integer :: i0, j0
integer, allocatable :: shortcut(:,:), sort_idx(:,:)
integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
integer(bit_kind) :: sorted_i(Nint)
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
integer :: N_st_8
integer, external :: align_double
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut, st
N_st_8 = align_double(N_st)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
ASSERT (n>0)
PROVIDE ref_bitmask_energy
allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
allocate( ut(N_st_8,n))
v_0 = 0.d0
s_0 = 0.d0
call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
!$OMP SHARED(n,keys_tmp,ut,Nint,u_0,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
allocate(vt(N_st_8,n),st(N_st_8,n))
Vt = 0.d0
St = 0.d0
!$OMP DO
do i=1,n
do istate=1,N_st
ut(istate,i) = u_0(sort_idx(i,2),istate)
enddo
enddo
!$OMP END DO
!$OMP DO SCHEDULE(static,4)
do sh=1,shortcut(0,2)
do i=shortcut(sh,2),shortcut(sh+1,2)-1
org_i = sort_idx(i,2)
do j=shortcut(sh,2),shortcut(sh+1,2)-1
org_j = sort_idx(j,2)
ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
if (ext > 4) exit
end do
if(ext == 4) then
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
end if
end do
end do
enddo
!$OMP END DO
!$OMP DO
do i=1,n
do istate=1,N_st
ut(istate,i) = u_0(sort_idx(i,1),istate)
enddo
enddo
!$OMP END DO
!$OMP DO SCHEDULE(static,4)
do sh=1,shortcut(0,1)
do sh2=1,shortcut(0,1)
if (sh==sh2) cycle
exa = 0
do ni=1,Nint
exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
end do
if(exa > 2) then
cycle
end if
do i=shortcut(sh,1),shortcut(sh+1,1)-1
org_i = sort_idx(i,1)
do ni=1,Nint
sorted_i(ni) = sorted(ni,i,1)
enddo
do j=shortcut(sh2,1),shortcut(sh2+1,1)-1
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
if (ext > 4) exit
end do
if(ext <= 4) then
org_j = sort_idx(j,1)
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
if (hij /= 0.d0) then
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
enddo
endif
if (ext /= 2) then
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
if (s2 /= 0.d0) then
do istate=1,n_st
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
endif
endif
endif
enddo
enddo
enddo
exa = 0
do i=shortcut(sh,1),shortcut(sh+1,1)-1
org_i = sort_idx(i,1)
do ni=1,Nint
sorted_i(ni) = sorted(ni,i,1)
enddo
do j=shortcut(sh,1),i-1
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
if (ext > 4) exit
end do
if(ext <= 4) then
org_j = sort_idx(j,1)
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
if (hij /= 0.d0) then
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
enddo
endif
if (ext /= 2) then
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
if (s2 /= 0.d0) then
do istate=1,n_st
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
endif
endif
endif
enddo
do j=i+1,shortcut(sh+1,1)-1
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
if (ext > 4) exit
end do
if(ext <= 4) then
org_j = sort_idx(j,1)
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
if (hij /= 0.d0) then
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
enddo
endif
if (ext /= 2) then
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
if (s2 /= 0.d0) then
do istate=1,n_st
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
endif
endif
endif
enddo
enddo
enddo
!$OMP END DO
do istate=1,N_st
do i=1,n
!$OMP ATOMIC
v_0(i,istate) = v_0(i,istate) + vt(istate,i)
!$OMP ATOMIC
s_0(i,istate) = s_0(i,istate) + st(istate,i)
enddo
enddo
deallocate(vt,st)
!$OMP END PARALLEL
do istate=1,N_st
do i=1,n
v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate)
enddo
enddo
deallocate (shortcut, sort_idx, sorted, version, ut)
end
subroutine H_S2_u_0_nstates_test(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze)
use bitmasks
implicit none
integer, intent(in) :: N_st,n,Nint, sze
integer(bit_kind), intent(in) :: keys_tmp(Nint,2,n)
double precision, intent(inout) :: v_0(sze,N_st), s_0(sze,N_st)
double precision, intent(in) :: u_0(sze,N_st)
double precision, intent(in) :: H_jj(n), S2_jj(n)
PROVIDE ref_bitmask_energy
double precision, allocatable :: vt(:,:)
integer, allocatable :: idx(:)
integer :: i,j, jj, l
double precision :: hij
do i=1,n
v_0(i,:) = H_jj(i) * u_0(i,:)
enddo
allocate(idx(0:n), vt(N_st,n))
Vt = 0.d0
!$OMP PARALLEL DO DEFAULT(shared) PRIVATE(i,idx,jj,j,degree,exc,phase,hij,l) SCHEDULE(static,1)
do i=2,n
idx(0) = i
call filter_connected(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
do jj=1,idx(0)
j = idx(jj)
double precision :: phase
integer :: degree
integer :: exc(0:2,2,2)
call get_excitation(keys_tmp(1,1,j),keys_tmp(1,1,i),exc,degree,phase,Nint)
! if ((degree == 2).and.(exc(0,1,1)==1)) then
! continue
! else
! cycle
! endif
! if ((degree == 2).and.(exc(0,1,1)==1)) cycle
! if ((degree > 1)) cycle
! if ((degree == 1)) cycle
! if (exc(0,1,2) /= 0) cycle
! if (exc(0,1,1) == 2) cycle
! if (exc(0,1,2) == 2) cycle
! if ((degree==1).and.(exc(0,1,1) == 1)) cycle
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
do l=1,N_st
!$OMP ATOMIC
vt (l,i) = vt (l,i) + hij*u_0(j,l)
!$OMP ATOMIC
vt (l,j) = vt (l,j) + hij*u_0(i,l)
enddo
enddo
enddo
!$OMP END PARALLEL DO
do i=1,n
v_0(i,:) = v_0(i,:) + vt(:,i)
enddo
end

12
src/Determinants/filter_connected.irp.f
View File

@ -78,7 +78,7 @@ subroutine filter_not_connected(key1,key2,Nint,sze,idx)
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = 0
!DEC$ LOOP COUNT MIN(4)
!DIR$ LOOP COUNT MIN(4)
do j=1,Nint
degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +&
popcnt(xor( key1(j,2,i), key2(j,2)))
@ -177,7 +177,7 @@ subroutine filter_connected(key1,key2,Nint,sze,idx)
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = 0
!DEC$ LOOP COUNT MIN(4)
!DIR$ LOOP COUNT MIN(4)
do j=1,Nint
degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +&
popcnt(xor( key1(j,2,i), key2(j,2)))
@ -404,7 +404,7 @@ subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
!DIR$ LOOP COUNT (1000)
outer: do i=1,sze
degree_x2 = 0
!DEC$ LOOP COUNT MIN(4)
!DIR$ LOOP COUNT MIN(4)
do m=1,Nint
if ( key1(m,1,i) /= key2(m,1)) then
degree_x2 = degree_x2+ popcnt(xor( key1(m,1,i), key2(m,1)))
@ -454,7 +454,7 @@ subroutine filter_connected_i_H_psi0_SC2(key1,key2,Nint,sze,idx,idx_repeat)
integer :: degree
degree = popcnt(xor( ref_bitmask(1,1), key2(1,1))) + &
popcnt(xor( ref_bitmask(1,2), key2(1,2)))
!DEC$ NOUNROLL
!DIR$ NOUNROLL
do m=2,Nint
degree = degree+ popcnt(xor( ref_bitmask(m,1), key2(m,1))) + &
popcnt(xor( ref_bitmask(m,2), key2(m,2)))
@ -526,7 +526,7 @@ subroutine filter_connected_i_H_psi0_SC2(key1,key2,Nint,sze,idx,idx_repeat)
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = 0
!DEC$ LOOP COUNT MIN(4)
!DIR$ LOOP COUNT MIN(4)
do m=1,Nint
degree_x2 = degree_x2+ popcnt(xor( key1(m,1,i), key2(m,1))) +&
popcnt(xor( key1(m,2,i), key2(m,2)))
@ -610,7 +610,7 @@ subroutine filter_connected_i_H_psi0_SC2(key1,key2,Nint,sze,idx,idx_repeat)
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = 0
!DEC$ LOOP COUNT MIN(4)
!DIR$ LOOP COUNT MIN(4)
do m=1,Nint
degree_x2 = degree_x2+ popcnt(xor( key1(m,1,i), key2(m,1))) +&
popcnt(xor( key1(m,2,i), key2(m,2)))

3
src/Determinants/two_body_dm_map.irp.f
View File

@ -141,8 +141,7 @@ subroutine add_values_to_two_body_dm_map(mask_ijkl)
n_elements += 1
contrib = psi_coef(i,1) * psi_coef(j,1) * phase
buffer_value(n_elements) = contrib
!DEC$ FORCEINLINE
! call mo_bielec_integrals_index(h1,p1,h2,p2,buffer_i(n_elements))
!DIR$ FORCEINLINE
call mo_bielec_integrals_index(h1,h2,p1,p2,buffer_i(n_elements))
! if (n_elements == size_buffer) then
! call insert_into_two_body_dm_ab_map(n_elements,buffer_i,buffer_value,&

70
src/Integrals_Bielec/ao_bi_integrals.irp.f
View File

@ -483,7 +483,6 @@ double precision function general_primitive_integral(dim, &
accu = 0.d0
iorder = iorder_p(1)+iorder_q(1)+iorder_p(1)+iorder_q(1)
!DIR$ VECTOR ALIGNED
do ix=0,iorder
Ix_pol(ix) = 0.d0
enddo
@ -494,9 +493,9 @@ double precision function general_primitive_integral(dim, &
do jx = 0, iorder_q(1)
d = a*Q_new(jx,1)
if (abs(d) < thresh) cycle
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call give_polynom_mult_center_x(P_center(1),Q_center(1),ix,jx,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dx,nx)
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call add_poly_multiply(dx,nx,d,Ix_pol,n_Ix)
enddo
enddo
@ -504,7 +503,6 @@ double precision function general_primitive_integral(dim, &
return
endif
iorder = iorder_p(2)+iorder_q(2)+iorder_p(2)+iorder_q(2)
!DIR$ VECTOR ALIGNED
do ix=0, iorder
Iy_pol(ix) = 0.d0
enddo
@ -515,9 +513,9 @@ double precision function general_primitive_integral(dim, &
do jy = 0, iorder_q(2)
e = b*Q_new(jy,2)
if (abs(e) < thresh) cycle
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call give_polynom_mult_center_x(P_center(2),Q_center(2),iy,jy,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dy,ny)
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call add_poly_multiply(dy,ny,e,Iy_pol,n_Iy)
enddo
endif
@ -537,9 +535,9 @@ double precision function general_primitive_integral(dim, &
do jz = 0, iorder_q(3)
f = c*Q_new(jz,3)
if (abs(f) < thresh) cycle
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call give_polynom_mult_center_x(P_center(3),Q_center(3),iz,jz,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dz,nz)
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call add_poly_multiply(dz,nz,f,Iz_pol,n_Iz)
enddo
endif
@ -559,7 +557,7 @@ double precision function general_primitive_integral(dim, &
d_poly(i)=0.d0
enddo
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call multiply_poly(Ix_pol,n_Ix,Iy_pol,n_Iy,d_poly,n_pt_tmp)
if (n_pt_tmp == -1) then
return
@ -569,7 +567,7 @@ double precision function general_primitive_integral(dim, &
d1(i)=0.d0
enddo
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call multiply_poly(d_poly ,n_pt_tmp ,Iz_pol,n_Iz,d1,n_pt_out)
double precision :: rint_sum
accu = accu + rint_sum(n_pt_out,const,d1)
@ -673,7 +671,6 @@ subroutine integrale_new(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q
sy = iy+jy
sz = iz+jz
!DIR$ VECTOR ALIGNED
do i = 1,n_pt
B10(i) = p10_1 - gauleg_t2(i,j)* p10_2
B01(i) = p01_1 - gauleg_t2(i,j)* p01_2
@ -682,27 +679,23 @@ subroutine integrale_new(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q
if (sx > 0) then
call I_x1_new(ix,jx,B10,B01,B00,t1,n_pt)
else
!DIR$ VECTOR ALIGNED
do i = 1,n_pt
t1(i) = 1.d0
enddo
endif
if (sy > 0) then
call I_x1_new(iy,jy,B10,B01,B00,t2,n_pt)
!DIR$ VECTOR ALIGNED
do i = 1,n_pt
t1(i) = t1(i)*t2(i)
enddo
endif
if (sz > 0) then
call I_x1_new(iz,jz,B10,B01,B00,t2,n_pt)
!DIR$ VECTOR ALIGNED
do i = 1,n_pt
t1(i) = t1(i)*t2(i)
enddo
endif
I_f= 0.d0
!DIR$ VECTOR ALIGNED
do i = 1,n_pt
I_f += gauleg_w(i,j)*t1(i)
enddo
@ -724,7 +717,6 @@ recursive subroutine I_x1_new(a,c,B_10,B_01,B_00,res,n_pt)
integer :: i
if(c<0)then
!DIR$ VECTOR ALIGNED
do i=1,n_pt
res(i) = 0.d0
enddo
@ -732,14 +724,12 @@ recursive subroutine I_x1_new(a,c,B_10,B_01,B_00,res,n_pt)
call I_x2_new(c,B_10,B_01,B_00,res,n_pt)
else if (a==1) then
call I_x2_new(c-1,B_10,B_01,B_00,res,n_pt)
!DIR$ VECTOR ALIGNED
do i=1,n_pt
res(i) = c * B_00(i) * res(i)
enddo
else
call I_x1_new(a-2,c,B_10,B_01,B_00,res,n_pt)
call I_x1_new(a-1,c-1,B_10,B_01,B_00,res2,n_pt)
!DIR$ VECTOR ALIGNED
do i=1,n_pt
res(i) = (a-1) * B_10(i) * res(i) &
+ c * B_00(i) * res2(i)
@ -759,18 +749,15 @@ recursive subroutine I_x2_new(c,B_10,B_01,B_00,res,n_pt)
integer :: i
if(c==1)then
!DIR$ VECTOR ALIGNED
do i=1,n_pt
res(i) = 0.d0
enddo
elseif(c==0) then
!DIR$ VECTOR ALIGNED
do i=1,n_pt
res(i) = 1.d0
enddo
else
call I_x1_new(0,c-2,B_10,B_01,B_00,res,n_pt)
!DIR$ VECTOR ALIGNED
do i=1,n_pt
res(i) = (c-1) * B_01(i) * res(i)
enddo
@ -906,7 +893,6 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
integer :: nx, ix,iy,ny
ASSERT (a>2)
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT(8)
do ix=0,n_pt_in
X(ix) = 0.d0
@ -921,17 +907,15 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
call I_x1_pol_mult_recurs(a-2,c,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in)
endif
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT(8)
do ix=0,nx
X(ix) *= dble(a-1)
enddo
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call multiply_poly(X,nx,B_10,2,d,nd)
nx = nd
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT(8)
do ix=0,n_pt_in
X(ix) = 0.d0
@ -945,19 +929,17 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
call I_x1_pol_mult_recurs(a-1,c-1,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in)
endif
if (c>1) then
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT(8)
do ix=0,nx
X(ix) *= c
enddo
endif
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call multiply_poly(X,nx,B_00,2,d,nd)
endif
ny=0
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT(8)
do ix=0,n_pt_in
Y(ix) = 0.d0
@ -970,7 +952,7 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
call I_x1_pol_mult_recurs(a-1,c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in)
endif
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call multiply_poly(Y,ny,C_00,2,d,nd)
end
@ -997,7 +979,6 @@ recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
endif
nx = nd
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT(8)
do ix=0,n_pt_in
X(ix) = 0.d0
@ -1005,26 +986,24 @@ recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
call I_x2_pol_mult(c-1,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in)
if (c>1) then
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT(8)
do ix=0,nx
X(ix) *= dble(c)
enddo
endif
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call multiply_poly(X,nx,B_00,2,d,nd)
ny=0
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT(8)
do ix=0,n_pt_in
Y(ix) = 0.d0
enddo
call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in)
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call multiply_poly(Y,ny,C_00,2,d,nd)
end
@ -1045,7 +1024,6 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X,Y
integer :: nx, ix,iy,ny
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT(8)
do ix=0,n_pt_in
X(ix) = 0.d0
@ -1053,11 +1031,10 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
nx = 0
call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in)
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call multiply_poly(X,nx,B_10,2,d,nd)
nx = nd
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT(8)
do ix=0,n_pt_in
X(ix) = 0.d0
@ -1067,26 +1044,24 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
call I_x1_pol_mult_a1(c-1,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in)
if (c>1) then
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT(8)
do ix=0,nx
X(ix) *= dble(c)
enddo
endif
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call multiply_poly(X,nx,B_00,2,d,nd)
ny=0
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT(8)
do ix=0,n_pt_in
Y(ix) = 0.d0
enddo
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in)
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call multiply_poly(Y,ny,C_00,2,d,nd)
end
@ -1104,7 +1079,7 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
double precision, intent(in) :: B_10(0:2),B_01(0:2),B_00(0:2),C_00(0:2),D_00(0:2)
integer :: nx, ix,ny
double precision :: X(0:max_dim),Y(0:max_dim)
!DEC$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X, Y
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X, Y
integer :: i
select case (c)
@ -1135,13 +1110,12 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
Y(1) = D_00(1)
Y(2) = D_00(2)
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call multiply_poly(Y,ny,D_00,2,d,nd)
return
case default
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT(6)
do ix=0,c+c
X(ix) = 0.d0
@ -1149,24 +1123,22 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
nx = 0
call I_x2_pol_mult(c-2,B_10,B_01,B_00,C_00,D_00,X,nx,dim)
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT(6)
do ix=0,nx
X(ix) *= dble(c-1)
enddo
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call multiply_poly(X,nx,B_01,2,d,nd)
ny = 0
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT(6)
do ix=0,c+c
Y(ix) = 0.d0
enddo
call I_x2_pol_mult(c-1,B_10,B_01,B_00,C_00,D_00,Y,ny,dim)
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call multiply_poly(Y,ny,D_00,2,d,nd)
end select

13
src/Integrals_Bielec/gauss_legendre.irp.f
View File

@ -1,14 +1,5 @@
BEGIN_PROVIDER [ integer, n_pt_max_integrals_16 ]
implicit none
BEGIN_DOC
! Aligned n_pt_max_integrals
END_DOC
integer, external :: align_double
n_pt_max_integrals_16 = align_double(n_pt_max_integrals)
END_PROVIDER
BEGIN_PROVIDER [ double precision, gauleg_t2, (n_pt_max_integrals_16,n_pt_max_integrals/2) ]
&BEGIN_PROVIDER [ double precision, gauleg_w, (n_pt_max_integrals_16,n_pt_max_integrals/2) ]
BEGIN_PROVIDER [ double precision, gauleg_t2, (n_pt_max_integrals,n_pt_max_integrals/2) ]
&BEGIN_PROVIDER [ double precision, gauleg_w, (n_pt_max_integrals,n_pt_max_integrals/2) ]
implicit none
BEGIN_DOC
! t_w(i,1,k) = w(i)

4
src/Integrals_Bielec/integrals_3_index.irp.f
View File

@ -1,5 +1,5 @@
BEGIN_PROVIDER [double precision, big_array_coulomb_integrals, (mo_tot_num_align,mo_tot_num, mo_tot_num)]
&BEGIN_PROVIDER [double precision, big_array_exchange_integrals,(mo_tot_num_align,mo_tot_num, mo_tot_num)]
BEGIN_PROVIDER [double precision, big_array_coulomb_integrals, (mo_tot_num,mo_tot_num, mo_tot_num)]
&BEGIN_PROVIDER [double precision, big_array_exchange_integrals,(mo_tot_num,mo_tot_num, mo_tot_num)]
implicit none
integer :: i,j,k,l
double precision :: get_mo_bielec_integral

97
src/Integrals_Bielec/mo_bi_integrals.irp.f
View File

@ -207,7 +207,7 @@ subroutine add_integrals_to_map(mask_ijkl)
double precision, allocatable :: bielec_tmp_1(:)
double precision, allocatable :: bielec_tmp_2(:,:)
double precision, allocatable :: bielec_tmp_3(:,:,:)
!DEC$ ATTRIBUTES ALIGN : 64 :: bielec_tmp_1, bielec_tmp_2, bielec_tmp_3
!DIR$ ATTRIBUTES ALIGN : 64 :: bielec_tmp_1, bielec_tmp_2, bielec_tmp_3
integer :: n_integrals
integer :: size_buffer
@ -276,7 +276,7 @@ subroutine add_integrals_to_map(mask_ijkl)
size_buffer = min(ao_num*ao_num*ao_num,16000000)
print*, 'Providing the molecular integrals '
print*, 'Buffers : ', 8.*(mo_tot_num_align*(n_j)*(n_k+1) + mo_tot_num_align +&
print*, 'Buffers : ', 8.*(mo_tot_num*(n_j)*(n_k+1) + mo_tot_num+&
ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'
call wall_time(wall_1)
@ -289,18 +289,18 @@ subroutine add_integrals_to_map(mask_ijkl)
!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
!$OMP wall_0,thread_num,accu_bis) &
!$OMP DEFAULT(NONE) &
!$OMP SHARED(size_buffer,ao_num,mo_tot_num,n_i,n_j,n_k,n_l,mo_tot_num_align,&
!$OMP SHARED(size_buffer,ao_num,mo_tot_num,n_i,n_j,n_k,n_l, &
!$OMP mo_coef_transp, &
!$OMP mo_coef_transp_is_built, list_ijkl, &
!$OMP mo_coef_is_built, wall_1, &
!$OMP mo_coef,mo_integrals_threshold,mo_integrals_map)
n_integrals = 0
wall_0 = wall_1
allocate(bielec_tmp_3(mo_tot_num_align, n_j, n_k), &
bielec_tmp_1(mo_tot_num_align), &
allocate(bielec_tmp_3(mo_tot_num, n_j, n_k), &
bielec_tmp_1(mo_tot_num), &
bielec_tmp_0(ao_num,ao_num), &
bielec_tmp_0_idx(ao_num), &
bielec_tmp_2(mo_tot_num_align, n_j), &
bielec_tmp_2(mo_tot_num, n_j), &
buffer_i(size_buffer), &
buffer_value(size_buffer) )
@ -308,10 +308,8 @@ subroutine add_integrals_to_map(mask_ijkl)
!$ thread_num = omp_get_thread_num()
!$OMP DO SCHEDULE(guided)
do l1 = 1,ao_num
!DEC$ VECTOR ALIGNED
bielec_tmp_3 = 0.d0
do k1 = 1,ao_num
!DEC$ VECTOR ALIGNED
bielec_tmp_2 = 0.d0
do j1 = 1,ao_num
call get_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1))
@ -333,7 +331,6 @@ subroutine add_integrals_to_map(mask_ijkl)
cycle
endif
!DEC$ VECTOR ALIGNED
bielec_tmp_1 = 0.d0
ii1=1
do ii1 = 1,kmax-4,4
@ -443,7 +440,7 @@ subroutine add_integrals_to_map(mask_ijkl)
endif
n_integrals += 1
buffer_value(n_integrals) = bielec_tmp_1(i)
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call mo_bielec_integrals_index(i,j,k,l,buffer_i(n_integrals))
if (n_integrals == size_buffer) then
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
@ -514,7 +511,7 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
double precision, allocatable :: bielec_tmp_1(:)
double precision, allocatable :: bielec_tmp_2(:,:)
double precision, allocatable :: bielec_tmp_3(:,:,:)
!DEC$ ATTRIBUTES ALIGN : 64 :: bielec_tmp_1, bielec_tmp_2, bielec_tmp_3
!DIR$ ATTRIBUTES ALIGN : 64 :: bielec_tmp_1, bielec_tmp_2, bielec_tmp_3
integer :: n_integrals
integer :: size_buffer
@ -571,7 +568,7 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
size_buffer = min(ao_num*ao_num*ao_num,16000000)
print*, 'Providing the molecular integrals '
print*, 'Buffers : ', 8.*(mo_tot_num_align*(n_j)*(n_k+1) + mo_tot_num_align +&
print*, 'Buffers : ', 8.*(mo_tot_num*(n_j)*(n_k+1) + mo_tot_num+&
ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'
call wall_time(wall_1)
@ -583,18 +580,18 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
!$OMP wall_0,thread_num,accu_bis) &
!$OMP DEFAULT(NONE) &
!$OMP SHARED(size_buffer,ao_num,mo_tot_num,n_i,n_j,n_k,mo_tot_num_align,&
!$OMP SHARED(size_buffer,ao_num,mo_tot_num,n_i,n_j,n_k, &
!$OMP mo_coef_transp, &
!$OMP mo_coef_transp_is_built, list_ijkl, &
!$OMP mo_coef_is_built, wall_1, &
!$OMP mo_coef,mo_integrals_threshold,mo_integrals_map)
n_integrals = 0
wall_0 = wall_1
allocate(bielec_tmp_3(mo_tot_num_align, n_j, n_k), &
bielec_tmp_1(mo_tot_num_align), &
allocate(bielec_tmp_3(mo_tot_num, n_j, n_k), &
bielec_tmp_1(mo_tot_num), &
bielec_tmp_0(ao_num,ao_num), &
bielec_tmp_0_idx(ao_num), &
bielec_tmp_2(mo_tot_num_align, n_j), &
bielec_tmp_2(mo_tot_num, n_j), &
buffer_i(size_buffer), &
buffer_value(size_buffer) )
@ -602,10 +599,8 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
!$ thread_num = omp_get_thread_num()
!$OMP DO SCHEDULE(guided)
do l1 = 1,ao_num
!DEC$ VECTOR ALIGNED
bielec_tmp_3 = 0.d0
do k1 = 1,ao_num
!DEC$ VECTOR ALIGNED
bielec_tmp_2 = 0.d0
do j1 = 1,ao_num
call get_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1))
@ -626,7 +621,6 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
cycle
endif
!DEC$ VECTOR ALIGNED
bielec_tmp_1 = 0.d0
ii1=1
do ii1 = 1,kmax-4,4
@ -728,7 +722,7 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
if(i==k .and. j==l .and. i.ne.j)then
buffer_value(n_integrals) = buffer_value(n_integrals) *0.5d0
endif
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call mo_bielec_integrals_index(i,j,k,l,buffer_i(n_integrals))
if (n_integrals == size_buffer) then
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
@ -760,7 +754,7 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
n_integrals += 1
buffer_value(n_integrals) = bielec_tmp_1(i)
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call mo_bielec_integrals_index(i,j,k,l,buffer_i(n_integrals))
if (n_integrals == size_buffer) then
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
@ -828,7 +822,7 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
double precision, allocatable :: bielec_tmp_1(:)
double precision, allocatable :: bielec_tmp_2(:,:)
double precision, allocatable :: bielec_tmp_3(:,:,:)
!DEC$ ATTRIBUTES ALIGN : 64 :: bielec_tmp_1, bielec_tmp_2, bielec_tmp_3
!DIR$ ATTRIBUTES ALIGN : 64 :: bielec_tmp_1, bielec_tmp_2, bielec_tmp_3
integer :: n_integrals
integer :: size_buffer
@ -853,7 +847,7 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
size_buffer = min(ao_num*ao_num*ao_num,16000000)
print*, 'Providing the molecular integrals '
print*, 'Buffers : ', 8.*(mo_tot_num_align*(n_j)*(n_k+1) + mo_tot_num_align +&
print*, 'Buffers : ', 8.*(mo_tot_num*(n_j)*(n_k+1) + mo_tot_num+&
ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'
call wall_time(wall_1)
@ -864,18 +858,18 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
!$OMP wall_0,thread_num) &
!$OMP DEFAULT(NONE) &
!$OMP SHARED(size_buffer,ao_num,mo_tot_num,n_i,n_j,n_k,n_l,mo_tot_num_align,&
!$OMP SHARED(size_buffer,ao_num,mo_tot_num,n_i,n_j,n_k,n_l, &
!$OMP mo_coef_transp, &
!$OMP mo_coef_transp_is_built, list_ijkl, &
!$OMP mo_coef_is_built, wall_1, &
!$OMP mo_coef,mo_integrals_threshold,mo_integrals_map)
n_integrals = 0
wall_0 = wall_1
allocate(bielec_tmp_3(mo_tot_num_align, n_j, n_k), &
bielec_tmp_1(mo_tot_num_align), &
allocate(bielec_tmp_3(mo_tot_num, n_j, n_k), &
bielec_tmp_1(mo_tot_num), &
bielec_tmp_0(ao_num,ao_num), &
bielec_tmp_0_idx(ao_num), &
bielec_tmp_2(mo_tot_num_align, n_j), &
bielec_tmp_2(mo_tot_num, n_j), &
buffer_i(size_buffer), &
buffer_value(size_buffer) )
@ -888,10 +882,8 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
! cycle
! endif
!IRP_ENDIF
!DEC$ VECTOR ALIGNED
bielec_tmp_3 = 0.d0
do k1 = 1,ao_num
!DEC$ VECTOR ALIGNED
bielec_tmp_2 = 0.d0
do j1 = 1,ao_num
call get_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1))
@ -913,7 +905,6 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
cycle
endif
!DEC$ VECTOR ALIGNED
bielec_tmp_1 = 0.d0
ii1=1
do ii1 = 1,kmax-4,4
@ -1018,7 +1009,7 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
endif
n_integrals += 1
buffer_value(n_integrals) = bielec_tmp_1(i)
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call mo_bielec_integrals_index(i,j,k,l,buffer_i(n_integrals))
if (n_integrals == size_buffer) then
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
@ -1071,9 +1062,9 @@ end
BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_from_ao, (mo_tot_num_align,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_exchange_from_ao, (mo_tot_num_align,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_anti_from_ao, (mo_tot_num_align,mo_tot_num) ]
BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_from_ao, (mo_tot_num,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_exchange_from_ao, (mo_tot_num,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_anti_from_ao, (mo_tot_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! mo_bielec_integral_jj_from_ao(i,j) = J_ij
@ -1103,20 +1094,19 @@ end
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE (i,j,p,q,r,s,integral,c,n,pp,int_value,int_idx, &
!$OMP iqrs, iqsr,iqri,iqis) &
!$OMP SHARED(mo_tot_num,mo_coef_transp,mo_tot_num_align,ao_num,&
!$OMP SHARED(mo_tot_num,mo_coef_transp,ao_num, &
!$OMP ao_integrals_threshold,do_direct_integrals) &
!$OMP REDUCTION(+:mo_bielec_integral_jj_from_ao,mo_bielec_integral_jj_exchange_from_ao)
allocate( int_value(ao_num), int_idx(ao_num), &
iqrs(mo_tot_num_align,ao_num), iqis(mo_tot_num), iqri(mo_tot_num),&
iqsr(mo_tot_num_align,ao_num) )
iqrs(mo_tot_num,ao_num), iqis(mo_tot_num), iqri(mo_tot_num),&
iqsr(mo_tot_num,ao_num) )
!$OMP DO SCHEDULE (guided)
do s=1,ao_num
do q=1,ao_num
do j=1,ao_num
!DIR$ VECTOR ALIGNED
do i=1,mo_tot_num
iqrs(i,j) = 0.d0
iqsr(i,j) = 0.d0
@ -1130,7 +1120,6 @@ end
do p=1,ao_num
integral = int_value(p)
if (abs(integral) > ao_integrals_threshold) then
!DIR$ VECTOR ALIGNED
do i=1,mo_tot_num
iqrs(i,r) += mo_coef_transp(i,p) * integral
enddo
@ -1140,7 +1129,6 @@ end
do p=1,ao_num
integral = int_value(p)
if (abs(integral) > ao_integrals_threshold) then
!DIR$ VECTOR ALIGNED
do i=1,mo_tot_num
iqsr(i,r) += mo_coef_transp(i,p) * integral
enddo
@ -1156,7 +1144,6 @@ end
p = int_idx(pp)
integral = int_value(pp)
if (abs(integral) > ao_integrals_threshold) then
!DIR$ VECTOR ALIGNED
do i=1,mo_tot_num
iqrs(i,r) += mo_coef_transp(i,p) * integral
enddo
@ -1167,7 +1154,6 @@ end
p = int_idx(pp)
integral = int_value(pp)
if (abs(integral) > ao_integrals_threshold) then
!DIR$ VECTOR ALIGNED
do i=1,mo_tot_num
iqsr(i,r) += mo_coef_transp(i,p) * integral
enddo
@ -1178,14 +1164,12 @@ end
iqis = 0.d0
iqri = 0.d0
do r=1,ao_num
!DIR$ VECTOR ALIGNED
do i=1,mo_tot_num
iqis(i) += mo_coef_transp(i,r) * iqrs(i,r)
iqri(i) += mo_coef_transp(i,r) * iqsr(i,r)
enddo
enddo
do i=1,mo_tot_num
!DIR$ VECTOR ALIGNED
do j=1,mo_tot_num
c = mo_coef_transp(j,q)*mo_coef_transp(j,s)
mo_bielec_integral_jj_from_ao(j,i) += c * iqis(i)
@ -1204,9 +1188,9 @@ end
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_bielec_integral_vv_from_ao, (mo_tot_num_align,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_vv_exchange_from_ao, (mo_tot_num_align,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_vv_anti_from_ao, (mo_tot_num_align,mo_tot_num) ]
BEGIN_PROVIDER [ double precision, mo_bielec_integral_vv_from_ao, (mo_tot_num,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_vv_exchange_from_ao, (mo_tot_num,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_vv_anti_from_ao, (mo_tot_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! mo_bielec_integral_vv_from_ao(i,j) = J_ij
@ -1238,20 +1222,19 @@ END_PROVIDER
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE (i0,j0,i,j,p,q,r,s,integral,c,n,pp,int_value,int_idx,&
!$OMP iqrs, iqsr,iqri,iqis) &
!$OMP SHARED(n_virt_orb,mo_tot_num,list_virt,mo_coef_transp,mo_tot_num_align,ao_num,&
!$OMP SHARED(n_virt_orb,mo_tot_num,list_virt,mo_coef_transp,ao_num,&
!$OMP ao_integrals_threshold,do_direct_integrals) &
!$OMP REDUCTION(+:mo_bielec_integral_vv_from_ao,mo_bielec_integral_vv_exchange_from_ao)
allocate( int_value(ao_num), int_idx(ao_num), &
iqrs(mo_tot_num_align,ao_num), iqis(mo_tot_num), iqri(mo_tot_num),&
iqsr(mo_tot_num_align,ao_num) )
iqrs(mo_tot_num,ao_num), iqis(mo_tot_num), iqri(mo_tot_num),&
iqsr(mo_tot_num,ao_num) )
!$OMP DO SCHEDULE (guided)
do s=1,ao_num
do q=1,ao_num
do j=1,ao_num
!DIR$ VECTOR ALIGNED
do i0=1,n_virt_orb
i = list_virt(i0)
iqrs(i,j) = 0.d0
@ -1266,7 +1249,6 @@ END_PROVIDER
do p=1,ao_num
integral = int_value(p)
if (abs(integral) > ao_integrals_threshold) then
!DIR$ VECTOR ALIGNED
do i0=1,n_virt_orb
i = list_virt(i0)
iqrs(i,r) += mo_coef_transp(i,p) * integral
@ -1277,7 +1259,6 @@ END_PROVIDER
do p=1,ao_num
integral = int_value(p)
if (abs(integral) > ao_integrals_threshold) then
!DIR$ VECTOR ALIGNED
do i0=1,n_virt_orb
i =list_virt(i0)
iqsr(i,r) += mo_coef_transp(i,p) * integral
@ -1294,7 +1275,6 @@ END_PROVIDER
p = int_idx(pp)
integral = int_value(pp)
if (abs(integral) > ao_integrals_threshold) then
!DIR$ VECTOR ALIGNED
do i0=1,n_virt_orb
i =list_virt(i0)
iqrs(i,r) += mo_coef_transp(i,p) * integral
@ -1306,7 +1286,6 @@ END_PROVIDER
p = int_idx(pp)
integral = int_value(pp)
if (abs(integral) > ao_integrals_threshold) then
!DIR$ VECTOR ALIGNED
do i0=1,n_virt_orb
i = list_virt(i0)
iqsr(i,r) += mo_coef_transp(i,p) * integral
@ -1318,7 +1297,6 @@ END_PROVIDER
iqis = 0.d0
iqri = 0.d0
do r=1,ao_num
!DIR$ VECTOR ALIGNED
do i0=1,n_virt_orb
i = list_virt(i0)
iqis(i) += mo_coef_transp(i,r) * iqrs(i,r)
@ -1327,7 +1305,6 @@ END_PROVIDER
enddo
do i0=1,n_virt_orb
i= list_virt(i0)
!DIR$ VECTOR ALIGNED
do j0=1,n_virt_orb
j = list_virt(j0)
c = mo_coef_transp(j,q)*mo_coef_transp(j,s)
@ -1354,9 +1331,9 @@ END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj, (mo_tot_num_align,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_exchange, (mo_tot_num_align,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_anti, (mo_tot_num_align,mo_tot_num) ]
BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj, (mo_tot_num,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_exchange, (mo_tot_num,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_anti, (mo_tot_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! mo_bielec_integral_jj(i,j) = J_ij

3
src/Integrals_Monoelec/ao_mono_ints.irp.f
View File

@ -1,4 +1,4 @@
BEGIN_PROVIDER [ double precision, ao_mono_elec_integral,(ao_num_align,ao_num)]
BEGIN_PROVIDER [ double precision, ao_mono_elec_integral,(ao_num,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_mono_elec_integral_diag,(ao_num)]
implicit none
integer :: i,j,n,l
@ -7,7 +7,6 @@
! : sum of the kinetic and nuclear electronic potential
END_DOC
do j = 1, ao_num
!DIR$ VECTOR ALIGNED
do i = 1, ao_num
ao_mono_elec_integral(i,j) = ao_nucl_elec_integral(i,j) + ao_kinetic_integral(i,j) + ao_pseudo_integral(i,j)
enddo

2
src/Integrals_Monoelec/kin_mo_ints.irp.f
View File

@ -1,4 +1,4 @@
BEGIN_PROVIDER [double precision, mo_kinetic_integral, (mo_tot_num_align,mo_tot_num)]
BEGIN_PROVIDER [double precision, mo_kinetic_integral, (mo_tot_num,mo_tot_num)]
implicit none
BEGIN_DOC
! Kinetic energy integrals in the MO basis

2
src/Integrals_Monoelec/mo_mono_ints.irp.f
View File

@ -1,4 +1,4 @@
BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_tot_num)]
BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num,mo_tot_num)]
implicit none
integer :: i,j,n,l
BEGIN_DOC

6
src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f
View File

@ -1,4 +1,4 @@
BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num_align,ao_num)]
BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num,ao_num)]
implicit none
BEGIN_DOC
! Pseudo-potential integrals
@ -29,7 +29,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num_align,ao_num)]
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_num)]
BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num,ao_num)]
implicit none
BEGIN_DOC
! Local pseudo-potential
@ -128,7 +128,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_pseudo_integral_non_local, (ao_num_align,ao_num)]
BEGIN_PROVIDER [ double precision, ao_pseudo_integral_non_local, (ao_num,ao_num)]
implicit none
BEGIN_DOC
! Local pseudo-potential

4
src/Integrals_Monoelec/pot_mo_ints.irp.f
View File

@ -1,4 +1,4 @@
BEGIN_PROVIDER [double precision, mo_nucl_elec_integral, (mo_tot_num_align,mo_tot_num)]
BEGIN_PROVIDER [double precision, mo_nucl_elec_integral, (mo_tot_num,mo_tot_num)]
implicit none
BEGIN_DOC
! interaction nuclear electron on the MO basis
@ -25,7 +25,7 @@ BEGIN_PROVIDER [double precision, mo_nucl_elec_integral, (mo_tot_num_align,mo_to
END_PROVIDER
BEGIN_PROVIDER [double precision, mo_nucl_elec_integral_per_atom, (mo_tot_num_align,mo_tot_num,nucl_num)]
BEGIN_PROVIDER [double precision, mo_nucl_elec_integral_per_atom, (mo_tot_num,mo_tot_num,nucl_num)]
implicit none
BEGIN_DOC
! mo_nucl_elec_integral_per_atom(i,j,k) = -<MO(i)|1/|r-Rk|MO(j)>

2
src/Integrals_Monoelec/pot_mo_pseudo_ints.irp.f
View File

@ -1,4 +1,4 @@
BEGIN_PROVIDER [double precision, mo_pseudo_integral, (mo_tot_num_align,mo_tot_num)]
BEGIN_PROVIDER [double precision, mo_pseudo_integral, (mo_tot_num,mo_tot_num)]
implicit none
BEGIN_DOC
! interaction nuclear electron on the MO basis

27
src/Integrals_Monoelec/spread_dipole_ao.irp.f
View File

@ -1,6 +1,6 @@
BEGIN_PROVIDER [ double precision, ao_spread_x, (ao_num_align,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_spread_y, (ao_num_align,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_spread_z, (ao_num_align,ao_num)]
BEGIN_PROVIDER [ double precision, ao_spread_x, (ao_num,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_spread_y, (ao_num,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_spread_z, (ao_num,ao_num)]
BEGIN_DOC
! array of the integrals of AO_i * x^2 AO_j
! array of the integrals of AO_i * y^2 AO_j
@ -35,8 +35,6 @@
power_A(1) = ao_power( j, 1 )
power_A(2) = ao_power( j, 2 )
power_A(3) = ao_power( j, 3 )
!DEC$ VECTOR ALIGNED
!DEC$ VECTOR ALWAYS
do i= 1,ao_num
B_center(1) = nucl_coord( ao_nucl(i), 1 )
B_center(2) = nucl_coord( ao_nucl(i), 2 )
@ -49,7 +47,6 @@
accu_z = 0.d0
do n = 1,ao_prim_num(j)
alpha = ao_expo_ordered_transp(n,j)
!DEC$ VECTOR ALIGNED
do l = 1, ao_prim_num(i)
c = ao_coef_normalized_ordered_transp(n,j)*ao_coef_normalized_ordered_transp(l,i)
beta = ao_expo_ordered_transp(l,i)
@ -72,9 +69,9 @@
BEGIN_PROVIDER [ double precision, ao_dipole_x, (ao_num_align,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_dipole_y, (ao_num_align,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_dipole_z, (ao_num_align,ao_num)]
BEGIN_PROVIDER [ double precision, ao_dipole_x, (ao_num,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_dipole_y, (ao_num,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_dipole_z, (ao_num,ao_num)]
BEGIN_DOC
! array of the integrals of AO_i * x AO_j
! array of the integrals of AO_i * y AO_j
@ -109,8 +106,6 @@
power_A(1) = ao_power( j, 1 )
power_A(2) = ao_power( j, 2 )
power_A(3) = ao_power( j, 3 )
!DEC$ VECTOR ALIGNED
!DEC$ VECTOR ALWAYS
do i= 1,ao_num
B_center(1) = nucl_coord( ao_nucl(i), 1 )
B_center(2) = nucl_coord( ao_nucl(i), 2 )
@ -123,7 +118,6 @@
accu_z = 0.d0
do n = 1,ao_prim_num(j)
alpha = ao_expo_ordered_transp(n,j)
!DEC$ VECTOR ALIGNED
do l = 1, ao_prim_num(i)
beta = ao_expo_ordered_transp(l,i)
c = ao_coef_normalized_ordered_transp(l,i)*ao_coef_normalized_ordered_transp(n,j)
@ -145,9 +139,9 @@
!$OMP END PARALLEL DO
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_deriv_1_x, (ao_num_align,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_deriv_1_y, (ao_num_align,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_deriv_1_z, (ao_num_align,ao_num)]
BEGIN_PROVIDER [ double precision, ao_deriv_1_x, (ao_num,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_deriv_1_y, (ao_num,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_deriv_1_z, (ao_num,ao_num)]
BEGIN_DOC
! array of the integrals of AO_i * d/dx AO_j
! array of the integrals of AO_i * d/dy AO_j
@ -183,8 +177,6 @@
power_A(1) = ao_power( j, 1 )
power_A(2) = ao_power( j, 2 )
power_A(3) = ao_power( j, 3 )
!DEC$ VECTOR ALIGNED
!DEC$ VECTOR ALWAYS
do i= 1,ao_num
B_center(1) = nucl_coord( ao_nucl(i), 1 )
B_center(2) = nucl_coord( ao_nucl(i), 2 )
@ -197,7 +189,6 @@
accu_z = 0.d0
do n = 1,ao_prim_num(j)
alpha = ao_expo_ordered_transp(n,j)
!DEC$ VECTOR ALIGNED
do l = 1, ao_prim_num(i)
beta = ao_expo_ordered_transp(l,i)
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)

12
src/Integrals_Monoelec/spread_dipole_mo.irp.f
View File

@ -1,6 +1,6 @@
BEGIN_PROVIDER [double precision, mo_dipole_x , (mo_tot_num_align,mo_tot_num)]
&BEGIN_PROVIDER [double precision, mo_dipole_y , (mo_tot_num_align,mo_tot_num)]
&BEGIN_PROVIDER [double precision, mo_dipole_z , (mo_tot_num_align,mo_tot_num)]
BEGIN_PROVIDER [double precision, mo_dipole_x , (mo_tot_num,mo_tot_num)]
&BEGIN_PROVIDER [double precision, mo_dipole_y , (mo_tot_num,mo_tot_num)]
&BEGIN_PROVIDER [double precision, mo_dipole_z , (mo_tot_num,mo_tot_num)]
BEGIN_DOC
! array of the integrals of MO_i * x MO_j
! array of the integrals of MO_i * y MO_j
@ -29,9 +29,9 @@
END_PROVIDER
BEGIN_PROVIDER [double precision, mo_spread_x , (mo_tot_num_align,mo_tot_num)]
&BEGIN_PROVIDER [double precision, mo_spread_y , (mo_tot_num_align,mo_tot_num)]
&BEGIN_PROVIDER [double precision, mo_spread_z , (mo_tot_num_align,mo_tot_num)]
BEGIN_PROVIDER [double precision, mo_spread_x , (mo_tot_num,mo_tot_num)]
&BEGIN_PROVIDER [double precision, mo_spread_y , (mo_tot_num,mo_tot_num)]
&BEGIN_PROVIDER [double precision, mo_spread_z , (mo_tot_num,mo_tot_num)]
BEGIN_DOC
! array of the integrals of MO_i * x^2 MO_j
! array of the integrals of MO_i * y^2 MO_j

8
src/MOGuess/mo_ortho_lowdin.irp.f
View File

@ -1,4 +1,4 @@
BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)]
BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num,ao_num)]
implicit none
BEGIN_DOC
! matrix of the coefficients of the mos generated by the
@ -8,12 +8,12 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)]
integer :: i,j,k,l
double precision :: accu
double precision, allocatable :: tmp_matrix(:,:)
allocate (tmp_matrix(ao_num_align,ao_num))
allocate (tmp_matrix(ao_num,ao_num))
tmp_matrix(:,:) = 0.d0
do j=1, ao_num
tmp_matrix(j,j) = 1.d0
enddo
call ortho_lowdin(ao_overlap,ao_num_align,ao_num,tmp_matrix,ao_num_align,ao_num)
call ortho_lowdin(ao_overlap,ao_num,ao_num,tmp_matrix,ao_num,ao_num)
do i=1, ao_num
do j=1, ao_num
ao_ortho_lowdin_coef(j,i) = tmp_matrix(i,j)
@ -22,7 +22,7 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)]
deallocate(tmp_matrix)
END_PROVIDER
BEGIN_PROVIDER [double precision, ao_ortho_lowdin_overlap, (ao_num_align,ao_num)]
BEGIN_PROVIDER [double precision, ao_ortho_lowdin_overlap, (ao_num,ao_num)]
implicit none
BEGIN_DOC
! overlap matrix of the ao_ortho_lowdin

2
src/MOGuess/pot_mo_ortho_canonical_ints.irp.f
View File

@ -1,4 +1,4 @@
BEGIN_PROVIDER [double precision, ao_ortho_canonical_nucl_elec_integral, (mo_tot_num_align,mo_tot_num)]
BEGIN_PROVIDER [double precision, ao_ortho_canonical_nucl_elec_integral, (mo_tot_num,mo_tot_num)]
implicit none
integer :: i1,j1,i,j
double precision :: c_i1,c_j1

2
src/MOGuess/pot_mo_ortho_lowdin_ints.irp.f
View File

@ -1,4 +1,4 @@
BEGIN_PROVIDER [double precision, ao_ortho_lowdin_nucl_elec_integral, (mo_tot_num_align,mo_tot_num)]
BEGIN_PROVIDER [double precision, ao_ortho_lowdin_nucl_elec_integral, (mo_tot_num,mo_tot_num)]
implicit none
integer :: i1,j1,i,j
double precision :: c_i1,c_j1

6
src/MO_Basis/ao_ortho_canonical.irp.f
View File

@ -1,4 +1,4 @@
BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_coef, (ao_num_align,ao_num)]
BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_coef, (ao_num,ao_num)]
&BEGIN_PROVIDER [ integer, ao_cart_to_sphe_num ]
implicit none
BEGIN_DOC
@ -83,7 +83,7 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_ortho_canonical_coef_inv, (ao_num_align,ao_num)]
BEGIN_PROVIDER [ double precision, ao_ortho_canonical_coef_inv, (ao_num,ao_num)]
implicit none
BEGIN_DOC
! ao_ortho_canonical_coef^(-1)
@ -92,7 +92,7 @@ BEGIN_PROVIDER [ double precision, ao_ortho_canonical_coef_inv, (ao_num_align,ao
ao_num, ao_ortho_canonical_coef_inv, size(ao_ortho_canonical_coef_inv,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_ortho_canonical_coef, (ao_num_align,ao_num)]
BEGIN_PROVIDER [ double precision, ao_ortho_canonical_coef, (ao_num,ao_num)]
&BEGIN_PROVIDER [ integer, ao_ortho_canonical_num ]
implicit none
BEGIN_DOC

4
src/MO_Basis/mo_overlap.irp.f
View File

@ -1,5 +1,5 @@
BEGIN_PROVIDER [ double precision, mo_overlap,(mo_tot_num_align,mo_tot_num)]
BEGIN_PROVIDER [ double precision, mo_overlap,(mo_tot_num,mo_tot_num)]
implicit none
integer :: i,j,n,l
double precision :: f
@ -13,7 +13,6 @@ BEGIN_PROVIDER [ double precision, mo_overlap,(mo_tot_num_align,mo_tot_num)]
do i= 1,mo_tot_num
mo_overlap(i,j) = 0.d0
do n = 1, lmax,4
!DIR$ VECTOR ALIGNED
do l = 1, ao_num
mo_overlap(i,j) = mo_overlap(i,j) + mo_coef(l,i) * &
( mo_coef(n ,j) * ao_overlap(l,n ) &
@ -23,7 +22,6 @@ BEGIN_PROVIDER [ double precision, mo_overlap,(mo_tot_num_align,mo_tot_num)]
enddo
enddo
do n = lmax+1, ao_num
!DIR$ VECTOR ALIGNED
do l = 1, ao_num
mo_overlap(i,j) = mo_overlap(i,j) + mo_coef(n,j) * mo_coef(l,i) * ao_overlap(l,n)
enddo

2
src/MO_Basis/mo_permutation.irp.f
View File

@ -2,7 +2,7 @@ program permut_mos
implicit none
integer :: mo1,mo2
integer :: i,j,k,l
double precision :: mo_coef_tmp(ao_num_align,2)
double precision :: mo_coef_tmp(ao_num,2)
print*,'Which MOs would you like to change ?'
read(5,*)mo1,mo2
print*,''

51
src/MO_Basis/mos.irp.f
View File

@ -16,17 +16,7 @@ BEGIN_PROVIDER [ integer, mo_tot_num ]
END_PROVIDER
BEGIN_PROVIDER [ integer, mo_tot_num_align ]
implicit none
BEGIN_DOC
! Aligned variable for dimensioning of arrays
END_DOC
integer :: align_double
mo_tot_num_align = align_double(mo_tot_num)
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_coef, (ao_num_align,mo_tot_num) ]
BEGIN_PROVIDER [ double precision, mo_coef, (ao_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! Molecular orbital coefficients on AO basis set
@ -42,32 +32,18 @@ END_PROVIDER
! Coefs
call ezfio_has_mo_basis_mo_coef(exists)
if (exists) then
allocate(buffer(ao_num,mo_tot_num))
buffer = 0.d0
call ezfio_get_mo_basis_mo_coef(buffer)
do i=1,mo_tot_num
do j=1,ao_num
mo_coef(j,i) = buffer(j,i)
enddo
do j=ao_num+1,ao_num_align
mo_coef(j,i) = 0.d0
enddo
enddo
deallocate(buffer)
call ezfio_get_mo_basis_mo_coef(mo_coef)
else
! Orthonormalized AO basis
do i=1,mo_tot_num
do j=1,ao_num
mo_coef(j,i) = ao_ortho_canonical_coef(j,i)
enddo
do j=ao_num+1,ao_num_align
mo_coef(j,i) = 0.d0
enddo
enddo
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_coef_in_ao_ortho_basis, (ao_num_align, mo_tot_num) ]
BEGIN_PROVIDER [ double precision, mo_coef_in_ao_ortho_basis, (ao_num, mo_tot_num) ]
implicit none
BEGIN_DOC
! MO coefficients in orthogonalized AO basis
@ -99,7 +75,7 @@ BEGIN_PROVIDER [ character*(64), mo_label ]
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_coef_transp, (mo_tot_num_align,ao_num) ]
BEGIN_PROVIDER [ double precision, mo_coef_transp, (mo_tot_num,ao_num) ]
implicit none
BEGIN_DOC
! Molecular orbital coefficients on AO basis set
@ -110,14 +86,11 @@ BEGIN_PROVIDER [ double precision, mo_coef_transp, (mo_tot_num_align,ao_num) ]
do i=1,mo_tot_num
mo_coef_transp(i,j) = mo_coef(j,i)
enddo
do i=mo_tot_num+1,mo_tot_num_align
mo_coef_transp(i,j) = 0.d0
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, S_mo_coef, (ao_num_align, mo_tot_num) ]
BEGIN_PROVIDER [ double precision, S_mo_coef, (ao_num, mo_tot_num) ]
implicit none
BEGIN_DOC
! Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
@ -165,18 +138,18 @@ subroutine ao_to_mo(A_ao,LDA_ao,A_mo,LDA_mo)
double precision, intent(out) :: A_mo(LDA_mo,mo_tot_num)
double precision, allocatable :: T(:,:)
allocate ( T(ao_num_align,mo_tot_num) )
allocate ( T(ao_num,mo_tot_num) )
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
1.d0, A_ao,LDA_ao, &
mo_coef, size(mo_coef,1), &
0.d0, T, ao_num_align)
0.d0, T, size(T,1))
call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, &
1.d0, mo_coef,size(mo_coef,1), &
T, ao_num_align, &
0.d0, A_mo, LDA_mo)
T, ao_num, &
0.d0, A_mo, size(A_mo,1))
deallocate(T)
end
@ -193,7 +166,7 @@ subroutine mo_to_ao(A_mo,LDA_mo,A_ao,LDA_ao)
double precision, intent(out) :: A_ao(LDA_ao,ao_num)
double precision, allocatable :: T(:,:)
allocate ( T(mo_tot_num_align,ao_num) )
allocate ( T(mo_tot_num,ao_num) )
call dgemm('N','T', mo_tot_num, ao_num, mo_tot_num, &
1.d0, A_mo,size(A_mo,1), &
@ -219,7 +192,7 @@ subroutine mo_to_ao_no_overlap(A_mo,LDA_mo,A_ao,LDA_ao)
double precision, intent(out) :: A_ao(LDA_ao,ao_num)
double precision, allocatable :: T(:,:)
allocate ( T(mo_tot_num_align,ao_num) )
allocate ( T(mo_tot_num,ao_num) )
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
call dgemm('N','T', mo_tot_num, ao_num, mo_tot_num, &
@ -281,7 +254,7 @@ subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA)
double precision, intent(out) :: A(LDA,*)
double precision, allocatable :: T(:,:)
allocate ( T(ao_num_align,ao_num) )
allocate ( T(ao_num,ao_num) )
call dgemm('T','N', ao_num, ao_num, ao_num, &
1.d0, &

2
src/MO_Basis/swap_mos.irp.f
View File

@ -4,7 +4,7 @@ program swap_mos
double precision :: x
print *, 'MOs to swap?'
read(*,*) i1, i2
do i=1,ao_num_align
do i=1,ao_num
x = mo_coef(i,i1)
mo_coef(i,i1) = mo_coef(i,i2)
mo_coef(i,i2) = x

10
src/MO_Basis/utils.irp.f
View File

@ -60,7 +60,7 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign,output)
print *, irp_here, ': Error : m/= mo_tot_num'
stop 1
endif
allocate(A(n,m),R(n,m),mo_coef_new(ao_num_align,m),eigvalues(m))
allocate(A(n,m),R(n,m),mo_coef_new(ao_num,m),eigvalues(m))
if (sign == -1) then
do j=1,m
do i=1,n
@ -121,7 +121,7 @@ subroutine mo_as_svd_vectors_of_mo_matrix(matrix,lda,m,n,label)
stop 1
endif
allocate(A(lda,n),U(lda,n),mo_coef_new(ao_num_align,m),D(m),Vt(lda,n))
allocate(A(lda,n),U(lda,n),mo_coef_new(ao_num,m),D(m),Vt(lda,n))
do j=1,n
do i=1,m
@ -167,7 +167,7 @@ subroutine mo_as_eigvectors_of_mo_matrix_sort_by_observable(matrix,observable,n,
print *, irp_here, ': Error : m/= mo_tot_num'
stop 1
endif
allocate(R(n,m),mo_coef_new(ao_num_align,m),eigvalues(m),value(m),iorder(m))
allocate(R(n,m),mo_coef_new(ao_num,m),eigvalues(m),value(m),iorder(m))
mo_coef_new = mo_coef
call lapack_diag(eigvalues,R,matrix,size(matrix,1),size(matrix,2))
@ -242,7 +242,7 @@ subroutine mo_sort_by_observable(observable,label)
double precision, allocatable :: mo_coef_new(:,:),value(:)
integer,allocatable :: iorder(:)
allocate(mo_coef_new(ao_num_align,mo_tot_num),value(mo_tot_num),iorder(mo_tot_num))
allocate(mo_coef_new(ao_num,mo_tot_num),value(mo_tot_num),iorder(mo_tot_num))
print*,'allocate !'
mo_coef_new = mo_coef
@ -283,7 +283,7 @@ end
subroutine give_specific_mos_at_r(r,mos_array, mo_coef_specific)
implicit none
double precision, intent(in) :: r(3)
double precision, intent(in) :: mo_coef_specific(ao_num_align, mo_tot_num)
double precision, intent(in) :: mo_coef_specific(ao_num, mo_tot_num)
double precision, intent(out) :: mos_array(mo_tot_num)
double precision :: aos_array(ao_num),accu
integer :: i,j

0
plugins/MPI/.gitignore → src/MPI/.gitignore vendored
View File

0
plugins/MPI/NEEDED_CHILDREN_MODULES → src/MPI/NEEDED_CHILDREN_MODULES
View File

0
plugins/MPI/README.rst → src/MPI/README.rst
View File

24
plugins/MPI/mpi.irp.f → src/MPI/mpi.irp.f
View File

@ -1,23 +1,3 @@
BEGIN_PROVIDER [ integer, mpi_bit_kind ]
use bitmasks
implicit none
BEGIN_DOC
! MPI bit kind type
END_DOC
IRP_IF MPI
include 'mpif.h'
if (bit_kind == 4) then
mpi_bit_kind = MPI_INTEGER4
else if (bit_kind == 8) then
mpi_bit_kind = MPI_INTEGER8
else
stop 'Wrong bit kind in mpi_bit_kind'
endif
IRP_ELSE
mpi_bit_kind = -1
IRP_ENDIF
END_PROVIDER
BEGIN_PROVIDER [ logical, mpi_initialized ]
implicit none
BEGIN_DOC
@ -88,7 +68,6 @@ subroutine broadcast_chunks_$double(A, LDA)
implicit none
integer, intent(in) :: LDA
$type, intent(inout) :: A(LDA)
use bitmasks
BEGIN_DOC
! Broadcast with chunks of ~2GB
END_DOC
@ -99,7 +78,7 @@ subroutine broadcast_chunks_$double(A, LDA)
sze = min(LDA-i+1, 200000000/$8)
call MPI_BCAST (A(i), sze, MPI_$DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
print *, irp_here//': Unable to broadcast chuks $double ', i
print *, irp_here//': Unable to broadcast chunks $double ', i
stop -1
endif
enddo
@ -108,7 +87,6 @@ end
SUBST [ double, type, 8, DOUBLE_PRECISION ]
double ; double precision ; 8 ; DOUBLE_PRECISION ;;
bit_kind ; integer(bit_kind) ; bit_kind_size ; BIT_KIND ;;
integer ; integer ; 4 ; INTEGER4 ;;
integer8 ; integer*8 ; 8 ; INTEGER8 ;;

31
src/Nuclei/nuclei.irp.f
View File

@ -1,15 +1,4 @@
BEGIN_PROVIDER [ integer, nucl_num_aligned ]
implicit none
BEGIN_DOC
! Number of nuclei algined
END_DOC
PROVIDE ezfio_filename
integer :: align_double
nucl_num_aligned = align_double(nucl_num)
END_PROVIDER
BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num_aligned,3) ]
BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num,3) ]
implicit none
BEGIN_DOC
@ -79,11 +68,11 @@ BEGIN_PROVIDER [ double precision, nucl_coord_transp, (3,nucl_num) ]
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, nucl_dist_2, (nucl_num_aligned,nucl_num) ]
&BEGIN_PROVIDER [ double precision, nucl_dist_vec_x, (nucl_num_aligned,nucl_num) ]
&BEGIN_PROVIDER [ double precision, nucl_dist_vec_y, (nucl_num_aligned,nucl_num) ]
&BEGIN_PROVIDER [ double precision, nucl_dist_vec_z, (nucl_num_aligned,nucl_num) ]
&BEGIN_PROVIDER [ double precision, nucl_dist, (nucl_num_aligned,nucl_num) ]
BEGIN_PROVIDER [ double precision, nucl_dist_2, (nucl_num,nucl_num) ]
&BEGIN_PROVIDER [ double precision, nucl_dist_vec_x, (nucl_num,nucl_num) ]
&BEGIN_PROVIDER [ double precision, nucl_dist_vec_y, (nucl_num,nucl_num) ]
&BEGIN_PROVIDER [ double precision, nucl_dist_vec_z, (nucl_num,nucl_num) ]
&BEGIN_PROVIDER [ double precision, nucl_dist, (nucl_num,nucl_num) ]
implicit none
BEGIN_DOC
! nucl_dist : Nucleus-nucleus distances
@ -105,16 +94,12 @@ END_PROVIDER
endif
do ie2 = 1,nucl_num
!DEC$ VECTOR ALWAYS
!DEC$ VECTOR ALIGNED
do ie1 = 1,nucl_num_aligned
do ie1 = 1,nucl_num
nucl_dist_vec_x(ie1,ie2) = nucl_coord(ie1,1) - nucl_coord(ie2,1)
nucl_dist_vec_y(ie1,ie2) = nucl_coord(ie1,2) - nucl_coord(ie2,2)
nucl_dist_vec_z(ie1,ie2) = nucl_coord(ie1,3) - nucl_coord(ie2,3)
enddo
!DEC$ VECTOR ALWAYS
!DEC$ VECTOR ALIGNED
do ie1 = 1,nucl_num_aligned
do ie1 = 1,nucl_num
nucl_dist_2(ie1,ie2) = nucl_dist_vec_x(ie1,ie2)*nucl_dist_vec_x(ie1,ie2) +&
nucl_dist_vec_y(ie1,ie2)*nucl_dist_vec_y(ie1,ie2) + &
nucl_dist_vec_z(ie1,ie2)*nucl_dist_vec_z(ie1,ie2)

1
src/Selectors_Utils/NEEDED_CHILDREN_MODULES Normal file
View File

@ -0,0 +1 @@
Determinants

190
src/Selectors_Utils/README.rst Normal file
View File

@ -0,0 +1,190 @@
=====================
Selectors_full Module
=====================
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
`coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L28>`_
energy of correlation per determinant respect to the Hartree Fock determinant
.br
for the all the double excitations in the selectors determinants
.br
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
.br
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
.br
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
`delta_e_per_selector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L33>`_
energy of correlation per determinant respect to the Hartree Fock determinant
.br
for the all the double excitations in the selectors determinants
.br
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
.br
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
.br
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
`double_index_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L4>`_
degree of excitation respect to Hartree Fock for the wave function
.br
for the all the selectors determinants
.br
double_index_selectors = list of the index of the double excitations
.br
n_double_selectors = number of double excitations in the selectors determinants
`e_corr_double_only <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L34>`_
energy of correlation per determinant respect to the Hartree Fock determinant
.br
for the all the double excitations in the selectors determinants
.br
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
.br
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
.br
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
`e_corr_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L31>`_
energy of correlation per determinant respect to the Hartree Fock determinant
.br
for the all the double excitations in the selectors determinants
.br
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
.br
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
.br
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
`e_corr_second_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L35>`_
energy of correlation per determinant respect to the Hartree Fock determinant
.br
for the all the double excitations in the selectors determinants
.br
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
.br
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
.br
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
`exc_degree_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L3>`_
degree of excitation respect to Hartree Fock for the wave function
.br
for the all the selectors determinants
.br
double_index_selectors = list of the index of the double excitations
.br
n_double_selectors = number of double excitations in the selectors determinants
`i_h_hf_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L32>`_
energy of correlation per determinant respect to the Hartree Fock determinant
.br
for the all the double excitations in the selectors determinants
.br
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
.br
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
.br
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
`inv_selectors_coef_hf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L29>`_
energy of correlation per determinant respect to the Hartree Fock determinant
.br
for the all the double excitations in the selectors determinants
.br
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
.br
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
.br
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
`inv_selectors_coef_hf_squared <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L30>`_
energy of correlation per determinant respect to the Hartree Fock determinant
.br
for the all the double excitations in the selectors determinants
.br
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
.br
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
.br
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L8>`_
For Single reference wave functions, the number of selectors is 1 : the
Hartree-Fock determinant
`n_double_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L5>`_
degree of excitation respect to Hartree Fock for the wave function
.br
for the all the selectors determinants
.br
double_index_selectors = list of the index of the double excitations
.br
n_double_selectors = number of double excitations in the selectors determinants
`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L32>`_
Determinants on which we apply <i|H|psi> for perturbation.
`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L33>`_
Determinants on which we apply <i|H|psi> for perturbation.
`psi_selectors_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L53>`_
Transposed psi_selectors
`psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L67>`_
Diagonal elements of the H matrix for each selectors
`psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L3>`_
Undocumented
`zmq_get_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/zmq.irp.f#L51>`_
Get the wave function from the qp_run scheduler
`zmq_put_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/zmq.irp.f#L1>`_
Put the wave function on the qp_run scheduler

1
plugins/Selectors_full/e_corr_selectors.irp.f → src/Selectors_Utils/e_corr_selectors.irp.f
View File

@ -1,4 +1,3 @@
use bitmasks
BEGIN_PROVIDER [integer, exc_degree_per_selectors, (N_det_selectors)]
&BEGIN_PROVIDER [integer, double_index_selectors, (N_det_selectors)]

34
src/Selectors_Utils/selectors.irp.f Normal file
View File

@ -0,0 +1,34 @@
use bitmasks
BEGIN_PROVIDER [ integer, psi_selectors_size ]
implicit none
psi_selectors_size = psi_det_size
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp, (N_states,psi_selectors_size) ]
implicit none
BEGIN_DOC
! Transposed psi_selectors
END_DOC
integer :: i,k
do i=1,N_det_selectors
do k=1,N_states
psi_selectors_coef_transp(k,i) = psi_selectors_coef(i,k)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_selectors_diag_h_mat, (psi_selectors_size) ]
implicit none
BEGIN_DOC
! Diagonal elements of the H matrix for each selectors
END_DOC
integer :: i
double precision :: diag_H_mat_elem
do i = 1, N_det_selectors
psi_selectors_diag_h_mat(i) = diag_H_mat_elem(psi_selectors(1,1,i),N_int)
enddo
END_PROVIDER

88
plugins/Selectors_full/zmq.irp.f → src/Selectors_Utils/zmq.irp.f
View File

@ -19,43 +19,6 @@ subroutine zmq_put_psi(zmq_to_qp_run_socket,worker_id)
end
subroutine zmq_put_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x)
use f77_zmq
implicit none
BEGIN_DOC
! Put the X vector on the qp_run scheduler
END_DOC
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
integer, intent(in) :: worker_id
character*(*) :: name
integer, intent(in) :: size_x
double precision, intent(out) :: x(size_x)
integer :: rc
character*(256) :: msg
write(msg,'(A,X,I,X,A)') 'put_data', worker_id, name
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE)
if (rc /= len(trim(msg))) then
print *, irp_here, ': Error sending '//name
stop 'error'
endif
rc = f77_zmq_send(zmq_to_qp_run_socket,x,size_x*8,0)
if (rc /= size_x*8) then
print *, irp_here, ': Error sending '//name
stop 'error'
endif
rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
if (msg(1:rc) /= 'put_data_reply ok') then
print *, rc, trim(msg)
print *, irp_here, ': Error in put_data_reply'
stop 'error'
endif
end
BEGIN_TEMPLATE
@ -70,7 +33,7 @@ subroutine zmq_put_$X(zmq_to_qp_run_socket,worker_id)
integer :: rc
character*(256) :: msg
write(msg,'(A,X,I,X,A)') 'put_data', worker_id, '$X'
write(msg,'(A8,1X,I8,1X,A230)') 'put_data', worker_id, '$X'
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE)
if (rc /= len(trim(msg))) then
print *, irp_here, ': Error sending $X'
@ -103,7 +66,7 @@ subroutine zmq_get_$X(zmq_to_qp_run_socket, worker_id)
integer :: rc
character*(64) :: msg
write(msg,'(A,X,I,X,A)') 'get_data', worker_id, '$X'
write(msg,'(A8,1X,I8,1X,A230)') 'get_data', worker_id, '$X'
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)
if (rc /= len(trim(msg))) then
print *, irp_here, ': Error getting $X'
@ -132,7 +95,6 @@ N_det ;;
psi_det_size ;;
N_det_generators ;;
N_det_selectors ;;
N_states_diag ;;
END_TEMPLATE
@ -147,7 +109,7 @@ subroutine zmq_put_psi_det(zmq_to_qp_run_socket,worker_id)
integer :: rc, rc8
character*(256) :: msg
write(msg,'(A,X,I,X,A)') 'put_data', worker_id, 'psi_det'
write(msg,'(A8,1X,I8,1X,A230)') 'put_data', worker_id, 'psi_det'
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE)
if (rc /= len(trim(msg))) then
print *, irp_here, ': Error sending psi_det'
@ -179,7 +141,7 @@ subroutine zmq_put_psi_coef(zmq_to_qp_run_socket,worker_id)
integer :: rc, rc8
character*(256) :: msg
write(msg,'(A,X,I,X,A)') 'put_data', worker_id, 'psi_coef'
write(msg,'(A8,1X,I8,1X,A230)') 'put_data', worker_id, 'psi_coef'
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE)
if (rc /= len(trim(msg))) then
print *, irp_here, ': Error sending psi_coef'
@ -244,7 +206,7 @@ subroutine zmq_get_psi_det(zmq_to_qp_run_socket, worker_id)
character*(64) :: msg
write(msg,'(A,X,I,X,A)') 'get_data', worker_id, 'psi_det'
write(msg,'(A8,1X,I8,1X,A230)') 'get_data', worker_id, 'psi_det'
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)
if (rc /= len(trim(msg))) then
print *, irp_here, ': Error getting psi_det'
@ -279,7 +241,7 @@ subroutine zmq_get_psi_coef(zmq_to_qp_run_socket, worker_id)
character*(64) :: msg
write(msg,'(A,X,I,X,A)') 'get_data', worker_id, 'psi_coef'
write(msg,'(A8,1X,I8,1X,A230)') 'get_data', worker_id, 'psi_coef'
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)
if (rc /= len(trim(msg))) then
print *, irp_here, ': Error getting psi_coef'
@ -302,41 +264,3 @@ subroutine zmq_get_psi_coef(zmq_to_qp_run_socket, worker_id)
end
subroutine zmq_get_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x)
use f77_zmq
implicit none
BEGIN_DOC
! Get psi_coef from the qp_run scheduler
END_DOC
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
integer, intent(in) :: worker_id
integer, intent(in) :: size_x
character*(*), intent(in) :: name
double precision, intent(out) :: x(size_x)
integer :: rc
integer*8 :: rc8
character*(64) :: msg
write(msg,'(A,X,I,X,A)') 'get_data', worker_id, name
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)
if (rc /= len(trim(msg))) then
print *, irp_here, ': Error getting '//name
stop 'error'
endif
rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
if (msg(1:14) /= 'get_data_reply') then
print *, rc, trim(msg)
print *, irp_here, ': Error in get_data_reply'
stop 'error'
endif
rc = f77_zmq_recv(zmq_to_qp_run_socket,x,size_x*8,0)
if (rc /= size_x*8) then
print *, irp_here, ': Error getting '//name
stop 'error'
endif
end

2
src/Utils/LinearAlgebra.irp.f
View File

@ -70,7 +70,7 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
double precision, allocatable :: Vt(:,:)
double precision, allocatable :: D(:)
double precision, allocatable :: S(:,:)
!DEC$ ATTRIBUTES ALIGN : 64 :: U, Vt, D
!DIR$ ATTRIBUTES ALIGN : 64 :: U, Vt, D
integer :: info, i, j
if (n < 2) then

22
src/Utils/integration.irp.f
View File

@ -37,7 +37,7 @@ subroutine give_explicit_poly_and_gaussian_x(P_new,P_center,p,fact_k,iorder,alph
call recentered_poly2(P_a(0),A_center,P_center,a,P_b(0),B_center,P_center,b)
n_new = 0
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call multiply_poly(P_a(0),a,P_b(0),b,P_new(0),n_new)
iorder = a + b
end
@ -76,44 +76,41 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
P_new(0,2) = 0.d0
P_new(0,3) = 0.d0
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call gaussian_product(alpha,A_center,beta,B_center,fact_k,p,P_center)
if (fact_k < thresh) then
fact_k = 0.d0
return
endif
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call recentered_poly2(P_a(0,1),A_center(1),P_center(1),a(1),P_b(0,1),B_center(1),P_center(1),b(1))
iorder(1) = a(1) + b(1)
!DIR$ VECTOR ALIGNED
do i=0,iorder(1)
P_new(i,1) = 0.d0
enddo
n_new=0
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call multiply_poly(P_a(0,1),a(1),P_b(0,1),b(1),P_new(0,1),n_new)
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call recentered_poly2(P_a(0,2),A_center(2),P_center(2),a(2),P_b(0,2),B_center(2),P_center(2),b(2))
iorder(2) = a(2) + b(2)
!DIR$ VECTOR ALIGNED
do i=0,iorder(2)
P_new(i,2) = 0.d0
enddo
n_new=0
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call multiply_poly(P_a(0,2),a(2),P_b(0,2),b(2),P_new(0,2),n_new)
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call recentered_poly2(P_a(0,3),A_center(3),P_center(3),a(3),P_b(0,3),B_center(3),P_center(3),b(3))
iorder(3) = a(3) + b(3)
!DIR$ VECTOR ALIGNED
do i=0,iorder(3)
P_new(i,3) = 0.d0
enddo
n_new=0
!DEC$ FORCEINLINE
!DIR$ FORCEINLINE
call multiply_poly(P_a(0,3),a(3),P_b(0,3),b(3),P_new(0,3),n_new)
end
@ -200,7 +197,7 @@ subroutine gaussian_product(a,xa,b,xb,k,p,xp)
ASSERT (b>0.)
double precision :: xab(3), ab
!DEC$ ATTRIBUTES ALIGN : $IRP_ALIGN :: xab
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: xab
p = a+b
p_inv = 1.d0/(a+b)
@ -282,7 +279,6 @@ subroutine multiply_poly(b,nb,c,nc,d,nd)
endif
ndtmp = nb+nc
!DIR$ VECTOR ALIGNED
do ic = 0,nc
d(ic) = d(ic) + c(ic) * b(0)
enddo

4
src/Utils/transpose.irp.f
View File

@ -8,7 +8,7 @@ recursive subroutine transpose(A,LDA,B,LDB,d1,d2)
real, intent(in) :: A(LDA,d2)
real, intent(out) :: B(LDB,d1)
integer :: i,j,k, mod_align
integer :: i,j,k
if ( d2 < 32 ) then
do j=1,d1
!DIR$ LOOP COUNT (16)
@ -55,7 +55,7 @@ recursive subroutine dtranspose(A,LDA,B,LDB,d1,d2)
! enddo
! return
integer :: i,j,k, mod_align
integer :: i,j,k
if ( d2 < 32 ) then
do j=1,d1
!DIR$ LOOP COUNT (16)

17
src/Utils/util.irp.f
View File

@ -10,7 +10,7 @@ double precision function binom_func(i,j)
double precision :: logfact
integer, save :: ifirst
double precision, save :: memo(0:15,0:15)
!DEC$ ATTRIBUTES ALIGN : $IRP_ALIGN :: memo
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: memo
integer :: k,l
if (ifirst == 0) then
ifirst = 1
@ -45,20 +45,6 @@ end
END_PROVIDER
integer function align_double(n)
implicit none
BEGIN_DOC
! Compute 1st dimension such that it is aligned for vectorization.
END_DOC
integer :: n
include 'constants.include.F'
if (mod(n,SIMD_vector/4) /= 0) then
align_double= n + SIMD_vector/4 - mod(n,SIMD_vector/4)
else
align_double= n
endif
end
double precision function fact(n)
implicit none
@ -333,7 +319,6 @@ subroutine normalize(u,sze)
implicit none
BEGIN_DOC
! Normalizes vector u
! u is expected to be aligned in memory.
END_DOC
integer, intent(in) :: sze
double precision, intent(inout):: u(sze)

76
src/ZMQ/put_get.irp.f Normal file
View File

@ -0,0 +1,76 @@
subroutine zmq_put_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x)
use f77_zmq
implicit none
BEGIN_DOC
! Put the X vector on the qp_run scheduler
END_DOC
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
integer, intent(in) :: worker_id
character*(*) :: name
integer, intent(in) :: size_x
double precision, intent(out) :: x(size_x)
integer :: rc
character*(256) :: msg
write(msg,'(A8,1X,I8,1X,A230)') 'put_data', worker_id, name
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE)
if (rc /= len(trim(msg))) then
print *, irp_here, ': Error sending '//name
stop 'error'
endif
rc = f77_zmq_send(zmq_to_qp_run_socket,x,size_x*8,0)
if (rc /= size_x*8) then
print *, irp_here, ': Error sending '//name
stop 'error'
endif
rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
if (msg(1:rc) /= 'put_data_reply ok') then
print *, rc, trim(msg)
print *, irp_here, ': Error in put_data_reply'
stop 'error'
endif
end
subroutine zmq_get_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x)
use f77_zmq
implicit none
BEGIN_DOC
! Get psi_coef from the qp_run scheduler
END_DOC
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
integer, intent(in) :: worker_id
integer, intent(in) :: size_x
character*(*), intent(in) :: name
double precision, intent(out) :: x(size_x)
integer :: rc
integer*8 :: rc8
character*(64) :: msg
write(msg,'(A8,1X,I8,1X,A230)') 'get_data', worker_id, name
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)
if (rc /= len(trim(msg))) then
print *, irp_here, ': Error getting '//name
stop 'error'
endif
rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
if (msg(1:14) /= 'get_data_reply') then
print *, rc, trim(msg)
print *, irp_here, ': Error in get_data_reply'
stop 'error'
endif
rc = f77_zmq_recv(zmq_to_qp_run_socket,x,size_x*8,0)
if (rc /= size_x*8) then
print *, irp_here, ': Error getting '//name
stop 'error'
endif
end