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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-s…
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@scemama
scemama committed May 2, 2024
2 parents 425e7e4 + 0465a0f commit 944c41b
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Showing 43 changed files with 913 additions and 244 deletions.
2 changes: 1 addition & 1 deletion external/irpf90
Submodule irpf90 updated from beac61 to 4ab1b1
68 changes: 39 additions & 29 deletions plugins/local/bi_ort_ints/semi_num_ints_mo.irp.f
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Original file line number Diff line number Diff line change
Expand Up @@ -107,8 +107,8 @@
integer :: i, j, ipoint
double precision :: wall0, wall1

print *, ' providing int2_grad1_u12_ao_transp ...'
call wall_time(wall0)
!print *, ' providing int2_grad1_u12_ao_transp ...'
!call wall_time(wall0)

if(test_cycle_tc) then

Expand Down Expand Up @@ -142,15 +142,15 @@

endif

call wall_time(wall1)
print *, ' wall time for int2_grad1_u12_ao_transp ', wall1 - wall0
call print_memory_usage()
!call wall_time(wall1)
!print *, ' wall time for int2_grad1_u12_ao_transp (min) = ', (wall1 - wall0) / 60.d0
!call print_memory_usage()

END_PROVIDER

! ---

BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num, 3, n_points_final_grid)]
BEGIN_PROVIDER [double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num, 3, n_points_final_grid)]

implicit none
integer :: ipoint
Expand All @@ -159,41 +159,43 @@
PROVIDE mo_l_coef mo_r_coef
PROVIDE int2_grad1_u12_ao_transp

!print *, ' providing int2_grad1_u12_bimo_transp'
!print *, ' providing int2_grad1_u12_bimo_transp ...'
!call wall_time(wall0)

!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &
!$OMP SHARED (n_points_final_grid,int2_grad1_u12_ao_transp,int2_grad1_u12_bimo_transp)
!$OMP DO SCHEDULE (dynamic)
do ipoint = 1, n_points_final_grid
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,1,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,1,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,2,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,2,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,3,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,3,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
enddo
do ipoint = 1, n_points_final_grid
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,1,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,1,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,2,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,2,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,3,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,3,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
enddo
!$OMP END DO
!$OMP END PARALLEL

!FREE int2_grad1_u12_ao_transp

!call wall_time(wall1)
!print *, ' Wall time for providing int2_grad1_u12_bimo_transp',wall1 - wall0
!print *, ' wall time for int2_grad1_u12_bimo_transp (min) =', (wall1 - wall0) / 60.d0
!call print_memory_usage()

END_PROVIDER

! ---

BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid, 3, mo_num, mo_num)]
BEGIN_PROVIDER [double precision, int2_grad1_u12_bimo_t, (n_points_final_grid, 3, mo_num, mo_num)]

implicit none
integer :: i, j, ipoint
double precision :: wall0, wall1

!call wall_time(wall0)
!print *, ' Providing int2_grad1_u12_bimo_t ...'
!print *, ' providing int2_grad1_u12_bimo_t ...'

PROVIDE mo_l_coef mo_r_coef
PROVIDE int2_grad1_u12_bimo_transp
Expand All @@ -211,17 +213,21 @@
FREE int2_grad1_u12_bimo_transp

!call wall_time(wall1)
!print *, ' wall time for int2_grad1_u12_bimo_t,', wall1 - wall0
!print *, ' wall time for int2_grad1_u12_bimo_t (min) =', (wall1 - wall0) / 60.d0
!call print_memory_usage()

END_PROVIDER

! ---

BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_t, (n_points_final_grid, 3, ao_num, ao_num)]
BEGIN_PROVIDER [double precision, int2_grad1_u12_ao_t, (n_points_final_grid, 3, ao_num, ao_num)]

implicit none
integer :: i, j, ipoint
integer :: i, j, ipoint
double precision :: wall0, wall1

!call wall_time(wall0)
!print *, ' providing int2_grad1_u12_ao_t ...'

PROVIDE int2_grad1_u12_ao

Expand All @@ -235,6 +241,10 @@
enddo
enddo

!call wall_time(wall1)
!print *, ' wall time for int2_grad1_u12_ao_t (min) =', (wall1 - wall0) / 60.d0
!call print_memory_usage()

END_PROVIDER

! ---
Expand Down Expand Up @@ -275,8 +285,8 @@
double precision :: xyz
double precision :: wall0, wall1

print*, ' providing x_W_ki_bi_ortho_erf_rk ...'
call wall_time(wall0)
!print*, ' providing x_W_ki_bi_ortho_erf_rk ...'
!call wall_time(wall0)

!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
Expand All @@ -300,8 +310,8 @@
! FREE mo_v_ki_bi_ortho_erf_rk_cst_mu_transp
! FREE mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp

call wall_time(wall1)
print *, ' time to provide x_W_ki_bi_ortho_erf_rk = ', wall1 - wall0
!call wall_time(wall1)
!print *, ' time to provide x_W_ki_bi_ortho_erf_rk = ', wall1 - wall0

END_PROVIDER

Expand All @@ -323,8 +333,8 @@
double precision :: xyz
double precision :: wall0, wall1

print*,'providing x_W_ki_bi_ortho_erf_rk_diag ...'
call wall_time(wall0)
!print*,'providing x_W_ki_bi_ortho_erf_rk_diag ...'
!call wall_time(wall0)

!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
Expand All @@ -343,8 +353,8 @@
!$OMP END DO
!$OMP END PARALLEL

call wall_time(wall1)
print*,'time to provide x_W_ki_bi_ortho_erf_rk_diag = ',wall1 - wall0
!call wall_time(wall1)
!print*,'time to provide x_W_ki_bi_ortho_erf_rk_diag = ',wall1 - wall0

END_PROVIDER

Expand Down
2 changes: 1 addition & 1 deletion plugins/local/bi_ort_ints/three_body_ints_bi_ort.irp.f
View file
Original file line number Diff line number Diff line change
Expand Up @@ -168,7 +168,7 @@ subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
integral = integral + tmp * final_weight_at_r_vector(ipoint)
enddo

end subroutine give_integrals_3_body_bi_ort
end

! ---

Expand Down
160 changes: 127 additions & 33 deletions plugins/local/bi_ort_ints/total_twoe_pot.irp.f
View file
Original file line number Diff line number Diff line change
Expand Up @@ -16,18 +16,18 @@ double precision function bi_ortho_mo_ints(l, k, j, i)
integer :: m, n, p, q

bi_ortho_mo_ints = 0.d0
do m = 1, ao_num
do p = 1, ao_num
do n = 1, ao_num
do q = 1, ao_num
do p = 1, ao_num
do m = 1, ao_num
do q = 1, ao_num
do n = 1, ao_num
! p1h1p2h2 l1 l2 r1 r2
bi_ortho_mo_ints += ao_two_e_tc_tot(n,q,m,p) * mo_l_coef(m,l) * mo_l_coef(n,k) * mo_r_coef(p,j) * mo_r_coef(q,i)
enddo
enddo
enddo
enddo

end function bi_ortho_mo_ints
end

! ---

Expand All @@ -40,38 +40,106 @@ end function bi_ortho_mo_ints
END_DOC

implicit none
integer :: i, j, k, l, m, n, p, q
integer :: i, j, k, l, m, n, p, q, s, r
double precision :: t1, t2, tt1, tt2
double precision, allocatable :: a1(:,:,:,:), a2(:,:,:,:)
double precision, allocatable :: a_jkp(:,:,:), a_kpq(:,:,:), ao_two_e_tc_tot_tmp(:,:,:)

PROVIDE mo_r_coef mo_l_coef

allocate(a2(ao_num,ao_num,ao_num,mo_num))

call dgemm( 'T', 'N', ao_num*ao_num*ao_num, mo_num, ao_num, 1.d0 &
, ao_two_e_tc_tot(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 0.d0 , a2(1,1,1,1), ao_num*ao_num*ao_num)

allocate(a1(ao_num,ao_num,mo_num,mo_num))

call dgemm( 'T', 'N', ao_num*ao_num*mo_num, mo_num, ao_num, 1.d0 &
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
, 0.d0, a1(1,1,1,1), ao_num*ao_num*mo_num)

deallocate(a2)
allocate(a2(ao_num,mo_num,mo_num,mo_num))
print *, ' PROVIDING mo_bi_ortho_tc_two_e_chemist ...'
call wall_time(t1)
call print_memory_usage()

call dgemm( 'T', 'N', ao_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
, a1(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 0.d0, a2(1,1,1,1), ao_num*mo_num*mo_num)

deallocate(a1)

call dgemm( 'T', 'N', mo_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
, 0.d0, mo_bi_ortho_tc_two_e_chemist(1,1,1,1), mo_num*mo_num*mo_num)

deallocate(a2)
PROVIDE mo_r_coef mo_l_coef

if(ao_to_mo_tc_n3) then

print*, ' memory scale of TC ao -> mo: O(N3) '

if(.not.read_tc_integ) then
stop 'read_tc_integ needs to be set to true'
endif

allocate(a_jkp(ao_num,ao_num,mo_num))
allocate(a_kpq(ao_num,mo_num,mo_num))
allocate(ao_two_e_tc_tot_tmp(ao_num,ao_num,ao_num))

open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="read")

call wall_time(tt1)

mo_bi_ortho_tc_two_e_chemist(:,:,:,:) = 0.d0
do l = 1, ao_num
read(11) ao_two_e_tc_tot_tmp(:,:,:)

do s = 1, mo_num

call dgemm( 'T', 'N', ao_num*ao_num, mo_num, ao_num, 1.d0 &
, ao_two_e_tc_tot_tmp(1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 0.d0, a_jkp(1,1,1), ao_num*ao_num)

call dgemm( 'T', 'N', ao_num*mo_num, mo_num, ao_num, 1.d0 &
, a_jkp(1,1,1), ao_num, mo_r_coef(1,1), ao_num &
, 0.d0, a_kpq(1,1,1), ao_num*mo_num)

call dgemm( 'T', 'N', mo_num*mo_num, mo_num, ao_num, mo_r_coef(l,s) &
, a_kpq(1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 1.d0, mo_bi_ortho_tc_two_e_chemist(1,1,1,s), mo_num*mo_num)

enddo ! s

if(l == 2) then
call wall_time(tt2)
print*, ' 1 / mo_num done in (min)', (tt2-tt1)/60.d0
print*, ' estimated time required (min)', dble(mo_num-1)*(tt2-tt1)/60.d0
elseif(l == 11) then
call wall_time(tt2)
print*, ' 10 / mo_num done in (min)', (tt2-tt1)/60.d0
print*, ' estimated time required (min)', dble(mo_num-10)*(tt2-tt1)/(60.d0*10.d0)
elseif(l == 101) then
call wall_time(tt2)
print*, ' 100 / mo_num done in (min)', (tt2-tt1)/60.d0
print*, ' estimated time required (min)', dble(mo_num-100)*(tt2-tt1)/(60.d0*100.d0)
endif
enddo ! l

close(11)

deallocate(a_jkp, a_kpq, ao_two_e_tc_tot_tmp)

else

print*, ' memory scale of TC ao -> mo: O(N4) '

allocate(a2(ao_num,ao_num,ao_num,mo_num))

call dgemm( 'T', 'N', ao_num*ao_num*ao_num, mo_num, ao_num, 1.d0 &
, ao_two_e_tc_tot(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 0.d0, a2(1,1,1,1), ao_num*ao_num*ao_num)

FREE ao_two_e_tc_tot

allocate(a1(ao_num,ao_num,mo_num,mo_num))

call dgemm( 'T', 'N', ao_num*ao_num*mo_num, mo_num, ao_num, 1.d0 &
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
, 0.d0, a1(1,1,1,1), ao_num*ao_num*mo_num)

deallocate(a2)
allocate(a2(ao_num,mo_num,mo_num,mo_num))

call dgemm( 'T', 'N', ao_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
, a1(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 0.d0, a2(1,1,1,1), ao_num*mo_num*mo_num)

deallocate(a1)

call dgemm( 'T', 'N', mo_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
, 0.d0, mo_bi_ortho_tc_two_e_chemist(1,1,1,1), mo_num*mo_num*mo_num)

deallocate(a2)

endif

!allocate(a1(mo_num,ao_num,ao_num,ao_num))
!a1 = 0.d0
Expand Down Expand Up @@ -135,6 +203,10 @@ end function bi_ortho_mo_ints
!enddo
!deallocate(a1)

call wall_time(t2)
print *, ' WALL TIME for PROVIDING mo_bi_ortho_tc_two_e_chemist (min)', (t2-t1)/60.d0
call print_memory_usage()

END_PROVIDER

! ---
Expand Down Expand Up @@ -176,6 +248,28 @@ end function bi_ortho_mo_ints

END_PROVIDER

BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_transp, (mo_num, mo_num, mo_num, mo_num)]
implicit none
BEGIN_DOC
!
! mo_bi_ortho_tc_two_e_transp(i,j,k,l) = <k l| V(r_12) |i j> = transpose of mo_bi_ortho_tc_two_e
!
! the potential V(r_12) contains ALL TWO-E CONTRIBUTION OF THE TC-HAMILTONIAN
!
END_DOC

integer :: i,j,k,l
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
mo_bi_ortho_tc_two_e_transp(i,j,k,l) = mo_bi_ortho_tc_two_e_transp(k,l,i,j)
enddo
enddo
enddo
enddo

END_PROVIDER
! ---

BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj, (mo_num,mo_num)]
Expand Down
8 changes: 4 additions & 4 deletions plugins/local/bi_ortho_mos/overlap.irp.f
View file
Original file line number Diff line number Diff line change
Expand Up @@ -56,10 +56,10 @@
print*,'Average trace of overlap_bi_ortho is different from 1 by ', dabs(accu_d-1.d0)
print*,'And bi orthogonality is off by an average of ',accu_nd
print*,'****************'
print*,'Overlap matrix betwee mo_l_coef and mo_r_coef '
do i = 1, mo_num
write(*,'(100(F16.10,X))')overlap_bi_ortho(i,:)
enddo
!print*,'Overlap matrix betwee mo_l_coef and mo_r_coef '
!do i = 1, mo_num
! write(*,'(100(F16.10,X))')overlap_bi_ortho(i,:)
!enddo
endif
print*,'Average trace of overlap_bi_ortho (should be 1.)'
print*,'accu_d = ',accu_d
Expand Down
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