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Mono -> Single

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This commit is contained in:
Anthony Scemama 2019-02-04 23:51:09 +01:00
parent 37fe028626
commit 60255980e9
14 changed files with 82 additions and 68 deletions
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14
REPLACE
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@ -183,3 +183,17 @@ qp_name save_one_body_dm -r save_one_e_dm
qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo
qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo
qp_name two_electron_energy -r two_e_energy qp_name two_electron_energy -r two_e_energy
qp_name do_mono_excitation -r do_single_excitation
qp_name get_mono_excitation -r get_single_excitation
qp_name get_mono_excitation_from_fock -r get_single_excitation_from_fock
qp_name is_connected_to_by_mono -r is_connected_to_by_single
qp_name connected_to_ref_by_mono -r connected_to_ref_by_single
qp_name mono_excitation_wee -r single_excitation_wee
qp_name get_mono_excitation_spin
qp_name get_mono_excitation_spin -r get_single_excitation_spin
qp_name get_excitation_degree_vector_mono -r get_excitation_degree_vector_single
qp_name get_excitation_degree_vector_mono_or_exchange -r get_excitation_degree_vector_single_or_exchange_or_exchange
qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excitation_degree_vector_single_or_exchange
qp_name get_excitation_degree_vector_mono_or_exchange_verbose -r get_excitation_degree_vector_single_or_exchange_verbose
qp_name i_h_j_mono_spin -r i_h_j_single_spin
qp_name i_Wee_j_mono -r i_Wee_j_single

4
src/davidson/u0_h_u0.irp.f
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@ -483,7 +483,7 @@ compute_singles=.True.
ASSERT (lrow <= N_det_alpha_unique) ASSERT (lrow <= N_det_alpha_unique)
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow) tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
call i_H_j_mono_spin( tmp_det, tmp_det2, $N_int, 1, hij) call i_h_j_single_spin( tmp_det, tmp_det2, $N_int, 1, hij)
!DIR$ LOOP COUNT AVG(4) !DIR$ LOOP COUNT AVG(4)
do l=1,N_st do l=1,N_st
@ -568,7 +568,7 @@ compute_singles=.True.
ASSERT (lcol <= N_det_beta_unique) ASSERT (lcol <= N_det_beta_unique)
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol) tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
call i_H_j_mono_spin( tmp_det, tmp_det2, $N_int, 2, hij) call i_h_j_single_spin( tmp_det, tmp_det2, $N_int, 2, hij)
l_a = psi_bilinear_matrix_transp_order(l_b) l_a = psi_bilinear_matrix_transp_order(l_b)
ASSERT (l_a <= N_det) ASSERT (l_a <= N_det)
!DIR$ LOOP COUNT AVG(4) !DIR$ LOOP COUNT AVG(4)

4
src/davidson/u0_wee_u0.irp.f
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@ -304,7 +304,7 @@ subroutine H_S2_u_0_two_e_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart
ASSERT (lrow <= N_det_alpha_unique) ASSERT (lrow <= N_det_alpha_unique)
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow) tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
call i_Wee_j_mono( tmp_det, tmp_det2, $N_int, 1, hij) call i_Wee_j_single( tmp_det, tmp_det2, $N_int, 1, hij)
do l=1,N_st do l=1,N_st
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a) v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
@ -384,7 +384,7 @@ subroutine H_S2_u_0_two_e_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart
ASSERT (lcol <= N_det_beta_unique) ASSERT (lcol <= N_det_beta_unique)
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol) tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
call i_Wee_j_mono( tmp_det, tmp_det2, $N_int, 2, hij) call i_Wee_j_single( tmp_det, tmp_det2, $N_int, 2, hij)
l_a = psi_bilinear_matrix_transp_order(l_b) l_a = psi_bilinear_matrix_transp_order(l_b)
ASSERT (l_a <= N_det) ASSERT (l_a <= N_det)
do l=1,N_st do l=1,N_st

18
src/determinants/connected_to_ref.irp.f
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@ -185,7 +185,7 @@ end
logical function is_connected_to_by_mono(key,keys,Nint,Ndet) logical function is_connected_to_by_single(key,keys,Nint,Ndet)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -202,7 +202,7 @@ logical function is_connected_to_by_mono(key,keys,Nint,Ndet)
ASSERT (Nint > 0) ASSERT (Nint > 0)
ASSERT (Nint == N_int) ASSERT (Nint == N_int)
is_connected_to_by_mono = .false. is_connected_to_by_single = .false.
do i=1,Ndet do i=1,Ndet
degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + & degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
@ -214,7 +214,7 @@ logical function is_connected_to_by_mono(key,keys,Nint,Ndet)
if (degree_x2 > 2) then if (degree_x2 > 2) then
cycle cycle
else else
is_connected_to_by_mono = .true. is_connected_to_by_single = .true.
return return
endif endif
enddo enddo
@ -333,7 +333,7 @@ end
integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet) integer function connected_to_ref_by_single(key,keys,Nint,N_past_in,Ndet)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -368,7 +368,7 @@ integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet)
ASSERT (Nint > 0) ASSERT (Nint > 0)
ASSERT (Nint == N_int) ASSERT (Nint == N_int)
connected_to_ref_by_mono = 0 connected_to_ref_by_single = 0
N_past = max(1,N_past_in) N_past = max(1,N_past_in)
if (Nint == 1) then if (Nint == 1) then
@ -380,7 +380,7 @@ integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet)
else if (degree_x2 == 4)then else if (degree_x2 == 4)then
cycle cycle
else if(degree_x2 == 2)then else if(degree_x2 == 2)then
connected_to_ref_by_mono = i connected_to_ref_by_single = i
return return
endif endif
enddo enddo
@ -400,7 +400,7 @@ integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet)
else if (degree_x2 == 4)then else if (degree_x2 == 4)then
cycle cycle
else if(degree_x2 == 2)then else if(degree_x2 == 2)then
connected_to_ref_by_mono = i connected_to_ref_by_single = i
return return
endif endif
enddo enddo
@ -421,7 +421,7 @@ integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet)
else if (degree_x2 == 4)then else if (degree_x2 == 4)then
cycle cycle
else if(degree_x2 == 2)then else if(degree_x2 == 2)then
connected_to_ref_by_mono = i connected_to_ref_by_single = i
return return
endif endif
enddo enddo
@ -442,7 +442,7 @@ integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet)
else if (degree_x2 == 4)then else if (degree_x2 == 4)then
cycle cycle
else if(degree_x2 == 2)then else if(degree_x2 == 2)then
connected_to_ref_by_mono = i connected_to_ref_by_single = i
return return
endif endif
enddo enddo

2
src/determinants/create_excitations.irp.f
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@ -1,4 +1,4 @@
subroutine do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok) subroutine do_single_excitation(key_in,i_hole,i_particle,ispin,i_ok)
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Apply the single excitation operator : a^{dager}_(i_particle) a_(i_hole) of spin = ispin ! Apply the single excitation operator : a^{dager}_(i_particle) a_(i_hole) of spin = ispin

4
src/determinants/density_matrix.irp.f
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@ -150,7 +150,7 @@ END_PROVIDER
call get_excitation_degree_spin(tmp_det(1,1),tmp_det2,degree,N_int) call get_excitation_degree_spin(tmp_det(1,1),tmp_det2,degree,N_int)
if (degree == 1) then if (degree == 1) then
exc = 0 exc = 0
call get_mono_excitation_spin(tmp_det(1,1),tmp_det2,exc,phase,N_int) call get_single_excitation_spin(tmp_det(1,1),tmp_det2,exc,phase,N_int)
call decode_exc_spin(exc,h1,p1,h2,p2) call decode_exc_spin(exc,h1,p1,h2,p2)
do m=1,N_states do m=1,N_states
ckl = psi_bilinear_matrix_values(k_a,m)*psi_bilinear_matrix_values(l,m) * phase ckl = psi_bilinear_matrix_values(k_a,m)*psi_bilinear_matrix_values(l,m) * phase
@ -206,7 +206,7 @@ END_PROVIDER
call get_excitation_degree_spin(tmp_det(1,2),tmp_det2,degree,N_int) call get_excitation_degree_spin(tmp_det(1,2),tmp_det2,degree,N_int)
if (degree == 1) then if (degree == 1) then
exc = 0 exc = 0
call get_mono_excitation_spin(tmp_det(1,2),tmp_det2,exc,phase,N_int) call get_single_excitation_spin(tmp_det(1,2),tmp_det2,exc,phase,N_int)
call decode_exc_spin(exc,h1,p1,h2,p2) call decode_exc_spin(exc,h1,p1,h2,p2)
do m=1,N_states do m=1,N_states
ckl = psi_bilinear_matrix_transp_values(k_b,m)*psi_bilinear_matrix_transp_values(l,m) * phase ckl = psi_bilinear_matrix_transp_values(k_b,m)*psi_bilinear_matrix_transp_values(l,m) * phase

4
src/determinants/example.irp.f
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@ -29,7 +29,7 @@ subroutine example_determinants
print*,'h1 --> p1 of spin s1' print*,'h1 --> p1 of spin s1'
print*,'i_ok == +1 : excitation is possible ' print*,'i_ok == +1 : excitation is possible '
print*,'i_ok == -1 : excitation is NOT possible ' print*,'i_ok == -1 : excitation is NOT possible '
call do_mono_excitation(det_i,h1,p1,s1,i_ok) call do_single_excitation(det_i,h1,p1,s1,i_ok)
print*,'h1,p1,s1,i_ok' print*,'h1,p1,s1,i_ok'
print*, h1,p1,s1,i_ok print*, h1,p1,s1,i_ok
if(i_ok == -1)then if(i_ok == -1)then
@ -54,7 +54,7 @@ subroutine example_determinants
h1 = elec_alpha_num h1 = elec_alpha_num
p1 = elec_alpha_num + 1 p1 = elec_alpha_num + 1
s1 = 2 s1 = 2
call do_mono_excitation(det_i,h1,p1,s1,i_ok) call do_single_excitation(det_i,h1,p1,s1,i_ok)
print*,'h1,p1,s1,i_ok' print*,'h1,p1,s1,i_ok'
print*, h1,p1,s1,i_ok print*, h1,p1,s1,i_ok
call i_H_j(det_i,det_i,N_int,h0i) call i_H_j(det_i,det_i,N_int,h0i)

4
src/determinants/h_apply.template.f
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@ -236,7 +236,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
call bitstring_to_list_ab(particle_tmp,occ_particle_tmp,N_elec_in_key_part_2,N_int) call bitstring_to_list_ab(particle_tmp,occ_particle_tmp,N_elec_in_key_part_2,N_int)
call bitstring_to_list_ab(hole_tmp,occ_hole_tmp,N_elec_in_key_hole_2,N_int) call bitstring_to_list_ab(hole_tmp,occ_hole_tmp,N_elec_in_key_hole_2,N_int)
! hole = a^(+)_j_a(ispin) a_i_a(ispin)|key_in> : mono exc :: orb(i_a,ispin) --> orb(j_a,ispin) ! hole = a^(+)_j_a(ispin) a_i_a(ispin)|key_in> : single exc :: orb(i_a,ispin) --> orb(j_a,ispin)
hole_save = hole hole_save = hole
! Build array of the non-zero integrals of second excitation ! Build array of the non-zero integrals of second excitation
@ -297,7 +297,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
enddo enddo
endif endif
! does all the mono excitations of the same spin ! does all the single excitations of the same spin
i=0 i=0
do kk = 1,N_elec_in_key_hole_2(ispin) do kk = 1,N_elec_in_key_hole_2(ispin)
i_b = occ_hole_tmp(kk,ispin) i_b = occ_hole_tmp(kk,ispin)

8
src/determinants/mono_excitations_bielec.irp.f → src/determinants/single_excitation_two_e.irp.f
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@ -1,5 +1,5 @@
use bitmasks use bitmasks
subroutine mono_excitation_wee(det_1,det_2,h,p,spin,phase,hij) subroutine single_excitation_wee(det_1,det_2,h,p,spin,phase,hij)
use bitmasks use bitmasks
implicit none implicit none
integer,intent(in) :: h,p,spin integer,intent(in) :: h,p,spin
@ -79,7 +79,7 @@ BEGIN_PROVIDER [double precision, fock_wee_closed_shell, (mo_num, mo_num) ]
enddo enddo
double precision :: array_coulomb(mo_num),array_exchange(mo_num) double precision :: array_coulomb(mo_num),array_exchange(mo_num)
call bitstring_to_list_ab(key_virt, occ_virt, n_occ_ab_virt, N_int) call bitstring_to_list_ab(key_virt, occ_virt, n_occ_ab_virt, N_int)
! docc ---> virt mono excitations ! docc ---> virt single excitations
do i0 = 1, n_occ_ab(1) do i0 = 1, n_occ_ab(1)
i=occ(i0,1) i=occ(i0,1)
do j0 = 1, n_occ_ab_virt(1) do j0 = 1, n_occ_ab_virt(1)
@ -97,7 +97,7 @@ BEGIN_PROVIDER [double precision, fock_wee_closed_shell, (mo_num, mo_num) ]
enddo enddo
enddo enddo
! virt ---> virt mono excitations ! virt ---> virt single excitations
do i0 = 1, n_occ_ab_virt(1) do i0 = 1, n_occ_ab_virt(1)
i=occ_virt(i0,1) i=occ_virt(i0,1)
do j0 = 1, n_occ_ab_virt(1) do j0 = 1, n_occ_ab_virt(1)
@ -114,7 +114,7 @@ BEGIN_PROVIDER [double precision, fock_wee_closed_shell, (mo_num, mo_num) ]
enddo enddo
enddo enddo
! docc ---> docc mono excitations ! docc ---> docc single excitations
do i0 = 1, n_occ_ab(1) do i0 = 1, n_occ_ab(1)
i=occ(i0,1) i=occ(i0,1)
do j0 = 1, n_occ_ab(1) do j0 = 1, n_occ_ab(1)

8
src/determinants/single_excitations.irp.f
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@ -39,7 +39,7 @@ BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_nu
double precision, allocatable :: array_coulomb(:),array_exchange(:) double precision, allocatable :: array_coulomb(:),array_exchange(:)
allocate (array_coulomb(mo_num),array_exchange(mo_num)) allocate (array_coulomb(mo_num),array_exchange(mo_num))
call bitstring_to_list_ab(key_virt, occ_virt, n_occ_ab_virt, N_int) call bitstring_to_list_ab(key_virt, occ_virt, n_occ_ab_virt, N_int)
! docc ---> virt mono excitations ! docc ---> virt single excitations
do i0 = 1, n_occ_ab(1) do i0 = 1, n_occ_ab(1)
i=occ(i0,1) i=occ(i0,1)
do j0 = 1, n_occ_ab_virt(1) do j0 = 1, n_occ_ab_virt(1)
@ -57,7 +57,7 @@ BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_nu
enddo enddo
enddo enddo
! virt ---> virt mono excitations ! virt ---> virt single excitations
do i0 = 1, n_occ_ab_virt(1) do i0 = 1, n_occ_ab_virt(1)
i=occ_virt(i0,1) i=occ_virt(i0,1)
do j0 = 1, n_occ_ab_virt(1) do j0 = 1, n_occ_ab_virt(1)
@ -74,7 +74,7 @@ BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_nu
enddo enddo
enddo enddo
! docc ---> docc mono excitations ! docc ---> docc single excitations
do i0 = 1, n_occ_ab(1) do i0 = 1, n_occ_ab(1)
i=occ(i0,1) i=occ(i0,1)
do j0 = 1, n_occ_ab(1) do j0 = 1, n_occ_ab(1)
@ -94,7 +94,7 @@ BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_nu
END_PROVIDER END_PROVIDER
subroutine get_mono_excitation_from_fock(det_1,det_2,h,p,spin,phase,hij) subroutine get_single_excitation_from_fock(det_1,det_2,h,p,spin,phase,hij)
use bitmasks use bitmasks
implicit none implicit none
integer,intent(in) :: h,p,spin integer,intent(in) :: h,p,spin

56
src/determinants/slater_rules.irp.f
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@ -93,7 +93,7 @@ subroutine get_excitation(det1,det2,exc,degree,phase,Nint)
return return
case (1) case (1)
call get_mono_excitation(det1,det2,exc,phase,Nint) call get_single_excitation(det1,det2,exc,phase,Nint)
return return
case(0) case(0)
@ -336,7 +336,7 @@ end
subroutine get_mono_excitation(det1,det2,exc,phase,Nint) subroutine get_single_excitation(det1,det2,exc,phase,Nint)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -499,7 +499,7 @@ subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2)
select case (degree) select case (degree)
case (2) case (2)
call get_double_excitation(key_i,key_j,exc,phase,Nint) call get_double_excitation(key_i,key_j,exc,phase,Nint)
! Mono alpha, mono beta ! Single alpha, single beta
if (exc(0,1,1) == 1) then if (exc(0,1,1) == 1) then
if ( (exc(1,1,1) == exc(1,2,2)).and.(exc(1,1,2) == exc(1,2,1)) ) then if ( (exc(1,1,1) == exc(1,2,2)).and.(exc(1,1,2) == exc(1,2,1)) ) then
s2 = -phase s2 = -phase
@ -541,21 +541,21 @@ subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2)
exc(1,2,2) ,mo_integrals_map) ) exc(1,2,2) ,mo_integrals_map) )
endif endif
case (1) case (1)
call get_mono_excitation(key_i,key_j,exc,phase,Nint) call get_single_excitation(key_i,key_j,exc,phase,Nint)
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
! Mono alpha ! Single alpha
if (exc(0,1,1) == 1) then if (exc(0,1,1) == 1) then
m = exc(1,1,1) m = exc(1,1,1)
p = exc(1,2,1) p = exc(1,2,1)
spin = 1 spin = 1
! Mono beta ! Single beta
else else
m = exc(1,1,2) m = exc(1,1,2)
p = exc(1,2,2) p = exc(1,2,2)
spin = 2 spin = 2
endif endif
call get_mono_excitation_from_fock(key_i,key_j,p,m,spin,phase,hij) call get_single_excitation_from_fock(key_i,key_j,p,m,spin,phase,hij)
case (0) case (0)
double precision, external :: diag_S_mat_elem double precision, external :: diag_S_mat_elem
@ -602,7 +602,7 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
case (2) case (2)
call get_double_excitation(key_i,key_j,exc,phase,Nint) call get_double_excitation(key_i,key_j,exc,phase,Nint)
if (exc(0,1,1) == 1) then if (exc(0,1,1) == 1) then
! Mono alpha, mono beta ! Single alpha, single beta
if(exc(1,1,1) == exc(1,2,2) )then if(exc(1,1,1) == exc(1,2,2) )then
hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1)) hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
else if (exc(1,2,1) ==exc(1,1,2))then else if (exc(1,2,1) ==exc(1,1,2))then
@ -640,21 +640,21 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
exc(1,2,2) ,mo_integrals_map) ) exc(1,2,2) ,mo_integrals_map) )
endif endif
case (1) case (1)
call get_mono_excitation(key_i,key_j,exc,phase,Nint) call get_single_excitation(key_i,key_j,exc,phase,Nint)
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
if (exc(0,1,1) == 1) then if (exc(0,1,1) == 1) then
! Mono alpha ! Single alpha
m = exc(1,1,1) m = exc(1,1,1)
p = exc(1,2,1) p = exc(1,2,1)
spin = 1 spin = 1
else else
! Mono beta ! Single beta
m = exc(1,1,2) m = exc(1,1,2)
p = exc(1,2,2) p = exc(1,2,2)
spin = 2 spin = 2
endif endif
call get_mono_excitation_from_fock(key_i,key_j,p,m,spin,phase,hij) call get_single_excitation_from_fock(key_i,key_j,p,m,spin,phase,hij)
case (0) case (0)
hij = diag_H_mat_elem(key_i,Nint) hij = diag_H_mat_elem(key_i,Nint)
@ -703,7 +703,7 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase)
case (2) case (2)
call get_double_excitation(key_i,key_j,exc,phase,Nint) call get_double_excitation(key_i,key_j,exc,phase,Nint)
if (exc(0,1,1) == 1) then if (exc(0,1,1) == 1) then
! Mono alpha, mono beta ! Single alpha, single beta
hij = phase*get_two_e_integral( & hij = phase*get_two_e_integral( &
exc(1,1,1), & exc(1,1,1), &
exc(1,1,2), & exc(1,1,2), &
@ -736,12 +736,12 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase)
exc(1,2,2) ,mo_integrals_map) ) exc(1,2,2) ,mo_integrals_map) )
endif endif
case (1) case (1)
call get_mono_excitation(key_i,key_j,exc,phase,Nint) call get_single_excitation(key_i,key_j,exc,phase,Nint)
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
has_mipi = .False. has_mipi = .False.
if (exc(0,1,1) == 1) then if (exc(0,1,1) == 1) then
! Mono alpha ! Single alpha
m = exc(1,1,1) m = exc(1,1,1)
p = exc(1,2,1) p = exc(1,2,1)
do k = 1, elec_alpha_num do k = 1, elec_alpha_num
@ -768,7 +768,7 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase)
enddo enddo
else else
! Mono beta ! Single beta
m = exc(1,1,2) m = exc(1,1,2)
p = exc(1,2,2) p = exc(1,2,2)
do k = 1, elec_beta_num do k = 1, elec_beta_num
@ -1060,7 +1060,7 @@ end
subroutine get_excitation_degree_vector_mono(key1,key2,degree,Nint,sze,idx) subroutine get_excitation_degree_vector_single(key1,key2,degree,Nint,sze,idx)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -1154,7 +1154,7 @@ subroutine get_excitation_degree_vector_mono(key1,key2,degree,Nint,sze,idx)
end end
subroutine get_excitation_degree_vector_mono_or_exchange(key1,key2,degree,Nint,sze,idx) subroutine get_excitation_degree_vector_single_or_exchange(key1,key2,degree,Nint,sze,idx)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -1202,7 +1202,7 @@ subroutine get_excitation_degree_vector_mono_or_exchange(key1,key2,degree,Nint,s
enddo enddo
else else
print*, 'get_excitation_degree_vector_mono_or_exchange not yet implemented for N_int > 1 ...' print*, 'get_excitation_degree_vector_single_or_exchange not yet implemented for N_int > 1 ...'
stop stop
endif endif
@ -1322,7 +1322,7 @@ subroutine get_excitation_degree_vector_double_alpha_beta(key1,key2,degree,Nint,
end end
subroutine get_excitation_degree_vector_mono_or_exchange_verbose(key1,key2,degree,Nint,sze,idx) subroutine get_excitation_degree_vector_single_or_exchange_verbose(key1,key2,degree,Nint,sze,idx)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -1635,7 +1635,7 @@ double precision function diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Ni
endif endif
else if (degree == 1) then else if (degree == 1) then
call get_mono_excitation(det_ref,det_pert,exc,phase,Nint) call get_single_excitation(det_ref,det_pert,exc,phase,Nint)
call decode_exc(exc,1,h1,p1,h2,p2,s1,s2) call decode_exc(exc,1,h1,p1,h2,p2,s1,s2)
if (s1 == 1) then if (s1 == 1) then
diag_H_mat_elem_fock = E0 - fock_diag_tmp(1,h1) & diag_H_mat_elem_fock = E0 - fock_diag_tmp(1,h1) &
@ -1926,7 +1926,7 @@ subroutine get_excitation_spin(det1,det2,exc,degree,phase,Nint)
return return
case (1) case (1)
call get_mono_excitation_spin(det1,det2,exc,phase,Nint) call get_single_excitation_spin(det1,det2,exc,phase,Nint)
return return
case(0) case(0)
@ -2098,7 +2098,7 @@ subroutine get_double_excitation_spin(det1,det2,exc,phase,Nint)
end end
subroutine get_mono_excitation_spin(det1,det2,exc,phase,Nint) subroutine get_single_excitation_spin(det1,det2,exc,phase,Nint)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -2174,7 +2174,7 @@ subroutine get_mono_excitation_spin(det1,det2,exc,phase,Nint)
enddo enddo
end end
subroutine i_H_j_mono_spin(key_i,key_j,Nint,spin,hij) subroutine i_H_j_single_spin(key_i,key_j,Nint,spin,hij)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -2190,8 +2190,8 @@ subroutine i_H_j_mono_spin(key_i,key_j,Nint,spin,hij)
PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map
call get_mono_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint) call get_single_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint)
call get_mono_excitation_from_fock(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij) call get_single_excitation_from_fock(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij)
end end
subroutine i_H_j_double_spin(key_i,key_j,Nint,hij) subroutine i_H_j_double_spin(key_i,key_j,Nint,hij)
@ -2240,8 +2240,8 @@ subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij)
PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map
call get_mono_excitation_spin(key_i(1,1),key_j(1,1),exc(0,1,1),phase,Nint) call get_single_excitation_spin(key_i(1,1),key_j(1,1),exc(0,1,1),phase,Nint)
call get_mono_excitation_spin(key_i(1,2),key_j(1,2),exc(0,1,2),phase2,Nint) call get_single_excitation_spin(key_i(1,2),key_j(1,2),exc(0,1,2),phase2,Nint)
phase = phase*phase2 phase = phase*phase2
if (exc(1,1,1) == exc(1,2,2)) then if (exc(1,1,1) == exc(1,2,2)) then
hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1)) hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))

14
src/determinants/slater_rules_wee_mono.irp.f
View File

@ -1,5 +1,5 @@
subroutine i_Wee_j_mono(key_i,key_j,Nint,spin,hij) subroutine i_Wee_j_single(key_i,key_j,Nint,spin,hij)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -15,8 +15,8 @@ subroutine i_Wee_j_mono(key_i,key_j,Nint,spin,hij)
PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map
call get_mono_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint) call get_single_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint)
call mono_excitation_wee(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij) call single_excitation_wee(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij)
end end
@ -188,7 +188,7 @@ subroutine i_H_j_mono_spin_one_e(key_i,key_j,Nint,spin,hij)
integer :: exc(0:2,2) integer :: exc(0:2,2)
double precision :: phase double precision :: phase
call get_mono_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint) call get_single_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint)
integer :: m,p integer :: m,p
m = exc(1,1) m = exc(1,1)
p = exc(1,2) p = exc(1,2)
@ -252,7 +252,7 @@ subroutine i_H_j_one_e(key_i,key_j,Nint,hij)
if(degree==0)then if(degree==0)then
hij = diag_H_mat_elem_one_e(key_i,N_int) hij = diag_H_mat_elem_one_e(key_i,N_int)
else else
call get_mono_excitation(key_i,key_j,exc,phase,Nint) call get_single_excitation(key_i,key_j,exc,phase,Nint)
if (exc(0,1,1) == 1) then if (exc(0,1,1) == 1) then
! Mono alpha ! Mono alpha
m = exc(1,1,1) m = exc(1,1,1)
@ -340,7 +340,7 @@ subroutine i_H_j_two_e(key_i,key_j,Nint,hij)
exc(1,2,2) ,mo_integrals_map) ) exc(1,2,2) ,mo_integrals_map) )
endif endif
case (1) case (1)
call get_mono_excitation(key_i,key_j,exc,phase,Nint) call get_single_excitation(key_i,key_j,exc,phase,Nint)
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
if (exc(0,1,1) == 1) then if (exc(0,1,1) == 1) then
@ -354,7 +354,7 @@ subroutine i_H_j_two_e(key_i,key_j,Nint,hij)
p = exc(1,2,2) p = exc(1,2,2)
spin = 2 spin = 2
endif endif
call mono_excitation_wee(key_i,key_j,p,m,spin,phase,hij) call single_excitation_wee(key_i,key_j,p,m,spin,phase,hij)
case (0) case (0)
double precision :: diag_wee_mat_elem double precision :: diag_wee_mat_elem
hij = diag_wee_mat_elem(key_i,Nint) hij = diag_wee_mat_elem(key_i,Nint)

6
src/mo_one_e_ints/mo_one_e_ints.irp.f
View File

@ -2,10 +2,10 @@ BEGIN_PROVIDER [ double precision, mo_one_e_integrals,(mo_num,mo_num)]
implicit none implicit none
integer :: i,j,n,l integer :: i,j,n,l
BEGIN_DOC BEGIN_DOC
! array of the mono electronic hamiltonian on the MOs basis : ! array of the one-electron Hamiltonian on the |MO| basis :
! sum of the kinetic and nuclear electronic potential (and pseudo potential if needed) ! sum of the kinetic and nuclear electronic potentials (and pseudo potential if needed)
END_DOC END_DOC
print*,'Providing the mono electronic integrals' print*,'Providing the one-electron integrals'
IF (read_mo_one_e_integrals) THEN IF (read_mo_one_e_integrals) THEN
call ezfio_get_mo_one_e_ints_mo_one_e_integrals(mo_one_e_integrals) call ezfio_get_mo_one_e_ints_mo_one_e_integrals(mo_one_e_integrals)

4
src/perturbation/perturbation.template.f
View File

@ -198,7 +198,7 @@ subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_
double precision, intent(inout) :: coef_pert_buffer(N_st,buffer_size),e_2_pert_buffer(N_st,buffer_size),sum_H_pert_diag(N_st) double precision, intent(inout) :: coef_pert_buffer(N_st,buffer_size),e_2_pert_buffer(N_st,buffer_size),sum_H_pert_diag(N_st)
double precision :: c_pert(N_st), e_2_pert(N_st), H_pert_diag(N_st) double precision :: c_pert(N_st), e_2_pert(N_st), H_pert_diag(N_st)
integer :: i,k, c_ref, ni, ex integer :: i,k, c_ref, ni, ex
integer, external :: connected_to_ref_by_mono integer, external :: connected_to_ref_by_single
logical, external :: is_in_wavefunction logical, external :: is_in_wavefunction
integer(bit_kind), allocatable :: minilist(:,:,:) integer(bit_kind), allocatable :: minilist(:,:,:)
@ -232,7 +232,7 @@ subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_
do i=1,buffer_size do i=1,buffer_size
c_ref = connected_to_ref_by_mono(buffer(1,1,i),psi_det_generators,Nint,i_generator,N_det) c_ref = connected_to_ref_by_single(buffer(1,1,i),psi_det_generators,Nint,i_generator,N_det)
if (c_ref /= 0) then if (c_ref /= 0) then
cycle cycle