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provide all_mo_integrals

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Anthony Scemama 2025-01-20 17:56:13 +01:00
parent 2865ff8a70
commit 09f6d338e8
9 changed files with 36 additions and 24 deletions
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2
src/davidson/diagonalization_h_dressed.irp.f
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@ -31,7 +31,7 @@ subroutine davidson_diag_h(dets_in,u_in,dim_in,energies,sze,N_st,N_st_diag,Nint,
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
PROVIDE mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
allocate(H_jj(sze))
H_jj(1) = diag_h_mat_elem(dets_in(1,1,1),Nint)

2
src/davidson/diagonalization_hcsf_dressed.irp.f
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@ -30,7 +30,7 @@ subroutine davidson_diag_h_csf(dets_in,u_in,dim_in,energies,sze,sze_csf,N_st,N_s
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
PROVIDE mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
allocate(H_jj(sze))
H_jj(1) = diag_h_mat_elem(dets_in(1,1,1),Nint)

2
src/davidson/diagonalization_hs2_dressed.irp.f
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@ -62,7 +62,7 @@ subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_d
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
PROVIDE mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
allocate(H_jj(sze))
H_jj(1) = diag_h_mat_elem(dets_in(1,1,1),Nint)

2
src/davidson/diagonalization_nonsym_h_dressed.irp.f
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@ -42,7 +42,7 @@ subroutine davidson_diag_nonsym_h(dets_in, u_in, dim_in, energies, sze, N_st, N_
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
PROVIDE mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
allocate(H_jj(sze))

2
src/determinants/h_apply_nozmq.template.f
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@ -17,7 +17,7 @@ subroutine $subroutine($params_main)
double precision, allocatable :: fock_diag_tmp(:,:)
$initialization
PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators
PROVIDE H_apply_buffer_allocated all_mo_integrals psi_det_generators psi_coef_generators
call wall_time(wall_0)

12
src/determinants/slater_rules.irp.f
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@ -521,7 +521,7 @@ subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2)
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem, phase
integer :: n_occ_ab(2)
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
PROVIDE all_mo_integrals
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
@ -623,7 +623,7 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem, phase
integer :: n_occ_ab(2)
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
PROVIDE all_mo_integrals
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
@ -724,7 +724,7 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase)
integer :: n_occ_ab(2)
logical :: has_mipi(Nint*bit_kind_size)
double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size)
PROVIDE mo_two_e_integrals_in_map mo_integrals_map
PROVIDE all_mo_integrals
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
@ -2227,7 +2227,7 @@ subroutine i_H_j_single_spin(key_i,key_j,Nint,spin,hij)
integer :: exc(0:2,2)
double precision :: phase
PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
call get_single_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint)
call get_single_excitation_from_fock(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij)
@ -2248,7 +2248,7 @@ subroutine i_H_j_double_spin(key_i,key_j,Nint,hij)
double precision :: phase
double precision, external :: get_two_e_integral
PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
call get_double_excitation_spin(key_i,key_j,exc,phase,Nint)
hij = phase*(get_two_e_integral( &
exc(1,1), &
@ -2277,7 +2277,7 @@ subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij)
double precision :: phase, phase2
double precision, external :: get_two_e_integral
PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
call get_single_excitation_spin(key_i(1,1),key_j(1,1),exc(0,1,1),phase,Nint)
call get_single_excitation_spin(key_i(1,2),key_j(1,2),exc(0,1,2),phase2,Nint)

4
src/determinants/slater_rules_wee_mono.irp.f
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@ -13,7 +13,7 @@ subroutine i_Wee_j_single(key_i,key_j,Nint,spin,hij)
integer :: exc(0:2,2)
double precision :: phase
PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
call get_single_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint)
call single_excitation_wee(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij)
@ -285,7 +285,7 @@ subroutine i_H_j_two_e(key_i,key_j,Nint,hij)
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem, phase,phase_2
integer :: n_occ_ab(2)
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals ref_bitmask_two_e_energy
PROVIDE all_mo_integrals ref_bitmask_two_e_energy
ASSERT (Nint > 0)
ASSERT (Nint == N_int)

9
src/determinants/utils.irp.f
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@ -4,12 +4,11 @@ BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(N_det,N_det) ]
BEGIN_DOC
! |H| matrix on the basis of the Slater determinants defined by psi_det
END_DOC
integer :: i,j,k
integer :: i,j
double precision :: hij
integer :: degree(N_det),idx(0:N_det)
call i_H_j(psi_det(1,1,1),psi_det(1,1,1),N_int,hij)
PROVIDE all_mo_integrals
print*,'Providing the H_matrix_all_dets ...'
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,hij,degree,idx,k) &
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,hij) &
!$OMP SHARED (N_det, psi_det, N_int,H_matrix_all_dets)
do i =1,N_det
do j = i, N_det
@ -31,7 +30,7 @@ BEGIN_PROVIDER [ double precision, H_matrix_diag_all_dets,(N_det) ]
integer :: i
double precision :: hij
integer :: degree(N_det)
call i_H_j(psi_det(1,1,1),psi_det(1,1,1),N_int,hij)
PROVIDE all_mo_integrals
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,hij,degree) &
!$OMP SHARED (N_det, psi_det, N_int,H_matrix_diag_all_dets)
do i =1,N_det

25
src/mo_two_e_ints/map_integrals.irp.f
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@ -1,5 +1,15 @@
use map_module
BEGIN_PROVIDER [ logical, all_mo_integrals ]
implicit none
BEGIN_DOC
! Used to provide everything needed before using MO integrals
! PROVIDE all_mo_integrals
END_DOC
PROVIDE mo_two_e_integrals_in_map mo_integrals_cache mo_two_e_integrals_jj_exchange mo_two_e_integrals_jj_anti mo_two_e_integrals_jj big_array_exchange_integrals big_array_coulomb_integrals
END_PROVIDER
!! MO Map
!! ======
@ -35,20 +45,24 @@ end
BEGIN_PROVIDER [ integer, mo_integrals_cache_min ]
&BEGIN_PROVIDER [ integer, mo_integrals_cache_max ]
&BEGIN_PROVIDER [ integer, mo_integrals_cache_size ]
&BEGIN_PROVIDER [ integer*8, mo_integrals_cache_size_8 ]
implicit none
BEGIN_DOC
! Min and max values of the MOs for which the integrals are in the cache
END_DOC
mo_integrals_cache_size = 2**mo_integrals_cache_shift
mo_integrals_cache_size = shiftl(1,mo_integrals_cache_shift)
mo_integrals_cache_size_8 = shiftl(1_8, mo_integrals_cache_shift*4)
mo_integrals_cache_min = max(1,elec_alpha_num - (mo_integrals_cache_size/2 - 1) )
mo_integrals_cache_max = min(mo_num, mo_integrals_cache_min + mo_integrals_cache_size - 1)
print *, 'MO integrals cache: (', mo_integrals_cache_min, ', ', mo_integrals_cache_max, ')'
print *, 'MO integrals cache: (', mo_integrals_cache_min, ', ', mo_integrals_cache_max, '), ', &
shiftr(mo_integrals_cache_size_8, 17), 'MiB'
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0_8:(1_8*mo_integrals_cache_size)**4) ]
BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0_8:mo_integrals_cache_size_8**4_8) ]
implicit none
BEGIN_DOC
! Cache of MO integrals for fast access
@ -67,8 +81,7 @@ BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0_8:(1_8*mo_integrals_ca
do k=mo_integrals_cache_min,mo_integrals_cache_max
ii = int(l-mo_integrals_cache_min,8)
ii = ior( shiftl(ii,mo_integrals_cache_shift), int(k-mo_integrals_cache_min,8))
ii = shiftl(ii,mo_integrals_cache_shift)
ii = shiftl(ii,mo_integrals_cache_shift)
ii = shiftl(ii,2*mo_integrals_cache_shift)
call dgemm('T','N', mo_integrals_cache_max-mo_integrals_cache_min+1, &
mo_integrals_cache_max-mo_integrals_cache_min+1, &
cholesky_mo_num, 1.d0, &
@ -328,7 +341,7 @@ double precision function mo_two_e_integral(i,j,k,l)
END_DOC
integer, intent(in) :: i,j,k,l
double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
PROVIDE all_mo_integrals
!DIR$ FORCEINLINE
mo_two_e_integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
return