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few modifs

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This commit is contained in:
Abdallah Ammar 2023-06-01 19:59:25 +02:00
parent 061b26767b
commit 5ab6a1d7fb
8 changed files with 80 additions and 3 deletions
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5
src/bi_ort_ints/semi_num_ints_mo.irp.f
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@ -138,10 +138,13 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3,
enddo
enddo
FREE int2_grad1_u12_ao
endif
call wall_time(wall1)
print *, ' wall time for int2_grad1_u12_ao_transp ', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -200,6 +203,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid,
enddo
enddo
FREE int2_grad1_u12_bimo_transp
END_PROVIDER
! ---

2
src/bi_ort_ints/three_body_ints_bi_ort.irp.f
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@ -79,7 +79,7 @@ subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
integer, intent(in) :: n, l, k, m, j, i
double precision, intent(out) :: integral
integer :: ipoint
double precision :: weight
double precision :: weight, tmp
PROVIDE mo_l_coef mo_r_coef
PROVIDE int2_grad1_u12_bimo_t

21
src/non_h_ints_mu/grad_squared.irp.f
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@ -231,6 +231,7 @@ BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_g
call wall_time(time0)
PROVIDE j1b_type
PROVIDE int2_grad1u2_grad2u2_j1b2
do ipoint = 1, n_points_final_grid
tmp1 = v_1b(ipoint)
@ -242,6 +243,8 @@ BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_g
enddo
enddo
FREE int2_grad1u2_grad2u2_j1b2
!if(j1b_type .eq. 0) then
! grad12_j12 = 0.d0
! do ipoint = 1, n_points_final_grid
@ -262,6 +265,7 @@ BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_g
call wall_time(time1)
print*, ' Wall time for grad12_j12 = ', time1 - time0
call print_memory_usage()
END_PROVIDER
@ -278,6 +282,9 @@ BEGIN_PROVIDER [double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_g
print*, ' providing u12sq_j1bsq ...'
call wall_time(time0)
! do not free here
PROVIDE int2_u2_j1b2
do ipoint = 1, n_points_final_grid
tmp_x = v_1b_grad(1,ipoint)
tmp_y = v_1b_grad(2,ipoint)
@ -292,6 +299,7 @@ BEGIN_PROVIDER [double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_g
call wall_time(time1)
print*, ' Wall time for u12sq_j1bsq = ', time1 - time0
call print_memory_usage()
END_PROVIDER
@ -310,6 +318,9 @@ BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num,
print*, ' providing u12_grad1_u12_j1b_grad1_j1b ...'
call wall_time(time0)
PROVIDE int2_u_grad1u_j1b2
PROVIDE int2_u_grad1u_x_j1b2
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
@ -340,14 +351,17 @@ BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num,
enddo
enddo
FREE int2_u_grad1u_j1b2
FREE int2_u_grad1u_x_j1b2
call wall_time(time1)
print*, ' Wall time for u12_grad1_u12_j1b_grad1_j1b = ', time1 - time0
call print_memory_usage()
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_DOC
@ -401,6 +415,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
, int2_grad1_u12_square_ao(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
, 0.d0, tc_grad_square_ao, ao_num*ao_num)
FREE int2_grad1_u12_square_ao
! ---
if(((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) .and. use_ipp) then
@ -442,6 +458,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, int2_u2_j1b2(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
, 1.d0, tc_grad_square_ao, ao_num*ao_num)
FREE int2_u2_j1b2
endif
! ---
@ -478,6 +496,7 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
call wall_time(time1)
print*, ' Wall time for tc_grad_square_ao = ', time1 - time0
call print_memory_usage()
END_PROVIDER

1
src/non_h_ints_mu/new_grad_tc.irp.f
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@ -284,6 +284,7 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
call wall_time(time1)
print*, ' Wall time for tc_grad_and_lapl_ao = ', time1 - time0
call print_memory_usage()
END_PROVIDER

6
src/non_h_ints_mu/tc_integ.irp.f
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@ -176,6 +176,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
call wall_time(time1)
print*, ' wall time for int2_grad1_u12_ao =', time1-time0
call print_memory_usage()
END_PROVIDER
@ -242,6 +243,8 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
!$OMP END DO
!$OMP END PARALLEL
FREE u12sq_j1bsq grad12_j12
else
PROVIDE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12
@ -262,6 +265,8 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
!$OMP END DO
!$OMP END PARALLEL
FREE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12
endif
elseif(j1b_type .ge. 100) then
@ -324,6 +329,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
call wall_time(time1)
print*, ' wall time for int2_grad1_u12_square_ao =', time1-time0
call print_memory_usage()
END_PROVIDER

5
src/non_h_ints_mu/total_tc_int.irp.f
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@ -84,8 +84,13 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist, (ao_num, ao_num, ao_num, ao
enddo
endif
FREE tc_grad_square_ao
FREE tc_grad_and_lapl_ao
FREE ao_two_e_coul
call wall_time(wall1)
print *, ' wall time for ao_tc_int_chemist ', wall1 - wall0
call print_memory_usage()
END_PROVIDER

39
src/tc_scf/rh_tcscf_diis.irp.f
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@ -11,6 +11,7 @@ subroutine rh_tcscf_diis()
integer :: i, j, it
integer :: dim_DIIS, index_dim_DIIS
logical :: converged
double precision :: etc_tot, etc_1e, etc_2e, etc_3e, e_save, e_delta
double precision :: tc_grad, g_save, g_delta, g_delta_th
double precision :: level_shift_save, rate_th
@ -92,8 +93,9 @@ subroutine rh_tcscf_diis()
PROVIDE FQS_SQF_ao Fock_matrix_tc_ao_tot
converged = .false.
!do while((tc_grad .gt. dsqrt(thresh_tcscf)) .and. (er_DIIS .gt. dsqrt(thresh_tcscf)))
do while(er_DIIS .gt. dsqrt(thresh_tcscf))
do while(.not. converged)
call wall_time(t0)
@ -218,21 +220,56 @@ subroutine rh_tcscf_diis()
!g_delta_th = dabs(tc_grad) ! g_delta)
er_delta_th = dabs(er_DIIS) !er_delta)
converged = er_DIIS .lt. dsqrt(thresh_tcscf)
call wall_time(t1)
!write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
! it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, tc_grad, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
! Write data in JSON file
call lock_io
if (it == 1) then
write(json_unit, json_dict_uopen_fmt)
else
write(json_unit, json_dict_close_uopen_fmt)
endif
write(json_unit, json_int_fmt) ' iteration ', it
write(json_unit, json_real_fmt) ' SCF TC Energy ', etc_tot
write(json_unit, json_real_fmt) ' E(1e) ', etc_1e
write(json_unit, json_real_fmt) ' E(2e) ', etc_2e
write(json_unit, json_real_fmt) ' E(3e) ', etc_3e
write(json_unit, json_real_fmt) ' delta Energy ', e_delta
write(json_unit, json_real_fmt) ' DIIS error ', er_DIIS
write(json_unit, json_real_fmt) ' level_shift ', level_shift_tcscf
write(json_unit, json_real_fmt) ' DIIS ', dim_DIIS
write(json_unit, json_real_fmt) ' Wall time (min)', (t1-t0)/60.d0
call unlock_io
if(er_delta .lt. 0.d0) then
call ezfio_set_tc_scf_bitc_energy(etc_tot)
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
write(json_unit, json_true_fmt) 'saved'
else
write(json_unit, json_false_fmt) 'saved'
endif
call lock_io
if (converged) then
write(json_unit, json_true_fmtx) 'converged'
else
write(json_unit, json_false_fmtx) 'converged'
endif
call unlock_io
if(qp_stop()) exit
enddo
write(json_unit, json_dict_close_fmtx)
! ---
print *, ' TCSCF DIIS converged !'

4
src/tc_scf/tc_scf.irp.f
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@ -8,6 +8,8 @@ program tc_scf
implicit none
write(json_unit,json_array_open_fmt) 'tc-scf'
print *, ' starting ...'
my_grid_becke = .True.
@ -57,6 +59,8 @@ program tc_scf
endif
write(json_unit,json_array_close_fmtx)
call json_close
end