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DUMP for TCHint added

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This commit is contained in:
AbdAmmar 2023-06-28 18:57:41 +02:00
parent 6f0faaccdb
commit bd8218a876
9 changed files with 404 additions and 55 deletions
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64
src/non_h_ints_mu/debug_integ_jmu_modif.irp.f
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@ -27,12 +27,13 @@ program debug_integ_jmu_modif
! call test_int2_grad1_u12_ao()
!
! call test_grad12_j12()
call test_tchint_rsdft()
! call test_u12sq_j1bsq()
! call test_u12_grad1_u12_j1b_grad1_j1b()
! !call test_gradu_squared_u_ij_mu()
!call test_vect_overlap_gauss_r12_ao()
call test_vect_overlap_gauss_r12_ao_with1s()
!call test_vect_overlap_gauss_r12_ao_with1s()
end
@ -473,6 +474,65 @@ end subroutine test_gradu_squared_u_ij_mu
! ---
subroutine test_tchint_rsdft()
implicit none
integer :: i, j, m, ipoint, jpoint
double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
double precision :: x(3), y(3), dj_1(3), dj_2(3), dj_3(3)
print*, ' test rsdft_jastrow ...'
PROVIDE grad1_u12_num
eps_ij = 1d-4
acc_tot = 0.d0
normalz = 0.d0
do ipoint = 1, n_points_final_grid
x(1) = final_grid_points(1,ipoint)
x(2) = final_grid_points(2,ipoint)
x(3) = final_grid_points(3,ipoint)
do jpoint = 1, n_points_extra_final_grid
y(1) = final_grid_points_extra(1,jpoint)
y(2) = final_grid_points_extra(2,jpoint)
y(3) = final_grid_points_extra(3,jpoint)
dj_1(1) = grad1_u12_num(jpoint,ipoint,1)
dj_1(2) = grad1_u12_num(jpoint,ipoint,2)
dj_1(3) = grad1_u12_num(jpoint,ipoint,3)
call get_tchint_rsdft_jastrow(x, y, dj_2)
do m = 1, 3
i_exc = dj_1(m)
i_num = dj_2(m)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem on', ipoint, jpoint, m
print *, ' x = ', x
print *, ' y = ', y
print *, ' exc, num, diff = ', i_exc, i_num, acc_ij
call grad1_jmu_modif_num(x, y, dj_3)
print *, ' check = ', dj_3(m)
stop
endif
acc_tot += acc_ij
normalz += dabs(i_exc)
enddo
enddo
enddo
print*, ' acc_tot = ', acc_tot
print*, ' normalz = ', normalz
return
end subroutine test_tchint_rsdft
! ---
subroutine test_grad12_j12()
implicit none
@ -484,7 +544,7 @@ subroutine test_grad12_j12()
PROVIDE grad12_j12
eps_ij = 1d-3
eps_ij = 1d-6
acc_tot = 0.d0
normalz = 0.d0

89
src/non_h_ints_mu/j12_nucl_utils.irp.f
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@ -668,7 +668,7 @@ subroutine grad1_jmu_modif_num(r1, r2, grad)
double precision, intent(in) :: r1(3), r2(3)
double precision, intent(out) :: grad(3)
double precision :: tmp0, tmp1, tmp2, tmp3, tmp4, grad_u12(3)
double precision :: tmp0, tmp1, tmp2, grad_u12(3)
double precision, external :: j12_mu
double precision, external :: j1b_nucl
@ -681,18 +681,93 @@ subroutine grad1_jmu_modif_num(r1, r2, grad)
tmp0 = j1b_nucl(r1)
tmp1 = j1b_nucl(r2)
tmp2 = j12_mu(r1, r2)
tmp3 = tmp0 * tmp1
tmp4 = tmp2 * tmp1
grad(1) = tmp3 * grad_u12(1) + tmp4 * grad_x_j1b_nucl_num(r1)
grad(2) = tmp3 * grad_u12(2) + tmp4 * grad_y_j1b_nucl_num(r1)
grad(3) = tmp3 * grad_u12(3) + tmp4 * grad_z_j1b_nucl_num(r1)
grad(1) = (tmp0 * grad_u12(1) + tmp2 * grad_x_j1b_nucl_num(r1)) * tmp1
grad(2) = (tmp0 * grad_u12(2) + tmp2 * grad_y_j1b_nucl_num(r1)) * tmp1
grad(3) = (tmp0 * grad_u12(3) + tmp2 * grad_z_j1b_nucl_num(r1)) * tmp1
return
end subroutine grad1_jmu_modif_num
! ---
subroutine get_tchint_rsdft_jastrow(x, y, dj)
implicit none
double precision, intent(in) :: x(3), y(3)
double precision, intent(out) :: dj(3)
integer :: at
double precision :: a, mu_tmp, inv_sq_pi_2
double precision :: tmp_x, tmp_y, tmp_z, tmp
double precision :: dx2, dy2, pos(3), dxy, dxy2
double precision :: v1b_x, v1b_y
double precision :: u2b, grad1_u2b(3), grad1_v1b(3)
PROVIDE mu_erf
inv_sq_pi_2 = 0.5d0 / dsqrt(dacos(-1.d0))
dj = 0.d0
! double precision, external :: j12_mu, j1b_nucl
! v1b_x = j1b_nucl(x)
! v1b_y = j1b_nucl(y)
! call grad1_j1b_nucl(x, grad1_v1b)
! u2b = j12_mu(x, y)
! call grad1_j12_mu(x, y, grad1_u2b)
! 1b terms
v1b_x = 1.d0
v1b_y = 1.d0
tmp_x = 0.d0
tmp_y = 0.d0
tmp_z = 0.d0
do at = 1, nucl_num
a = j1b_pen(at)
pos(1) = nucl_coord(at,1)
pos(2) = nucl_coord(at,2)
pos(3) = nucl_coord(at,3)
dx2 = sum((x-pos)**2)
dy2 = sum((y-pos)**2)
tmp = dexp(-a*dx2) * a
v1b_x = v1b_x - dexp(-a*dx2)
v1b_y = v1b_y - dexp(-a*dy2)
tmp_x = tmp_x + tmp * (x(1) - pos(1))
tmp_y = tmp_y + tmp * (x(2) - pos(2))
tmp_z = tmp_z + tmp * (x(3) - pos(3))
end do
grad1_v1b(1) = 2.d0 * tmp_x
grad1_v1b(2) = 2.d0 * tmp_y
grad1_v1b(3) = 2.d0 * tmp_z
! 2b terms
dxy2 = sum((x-y)**2)
dxy = dsqrt(dxy2)
mu_tmp = mu_erf * dxy
u2b = 0.5d0 * dxy * (1.d0 - derf(mu_tmp)) - inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / mu_erf
if(dxy .lt. 1d-8) then
grad1_u2b(1) = 0.d0
grad1_u2b(2) = 0.d0
grad1_u2b(3) = 0.d0
else
tmp = 0.5d0 * (1.d0 - derf(mu_tmp)) / dxy
grad1_u2b(1) = tmp * (x(1) - y(1))
grad1_u2b(2) = tmp * (x(2) - y(2))
grad1_u2b(3) = tmp * (x(3) - y(3))
endif
dj(1) = (grad1_u2b(1) * v1b_x + u2b * grad1_v1b(1)) * v1b_y
dj(2) = (grad1_u2b(2) * v1b_x + u2b * grad1_v1b(2)) * v1b_y
dj(3) = (grad1_u2b(3) * v1b_x + u2b * grad1_v1b(3)) * v1b_y
return
end subroutine get_tchint_rsdft_jastrow
! ---

2
src/non_h_ints_mu/jast_deriv.irp.f
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@ -70,6 +70,8 @@
elseif((j1b_type .gt. 100) .and. (j1b_type .lt. 200)) then
PROVIDE final_grid_points
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, jpoint, r1, r2, v1b_r1, v1b_r2, u2b_r12, grad1_v1b, grad1_u2b, dx, dy, dz) &

69
src/tc_bi_ortho/print_tc_dump.irp.f
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@ -8,6 +8,8 @@ program tc_bi_ortho
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
!my_n_pt_r_grid = 100
!my_n_pt_a_grid = 170
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call ERI_dump()
@ -22,25 +24,65 @@ subroutine KMat_tilde_dump()
implicit none
integer :: i, j, k, l
integer :: isym, ms2, st, iii
character(16) :: corb
double precision :: t1, t2
integer, allocatable :: orbsym(:)
print *, ' generating FCIDUMP'
call wall_time(t1)
PROVIDE mo_bi_ortho_tc_two_e_chemist
PROVIDE mo_bi_ortho_tc_one_e
print *, ' Kmat_tilde in chem notation'
isym = 1
ms2 = elec_alpha_num - elec_beta_num
st = 0
iii = 0
allocate(orbsym(mo_num))
orbsym(1:mo_num) = 1
open(33, file='FCIDUMP', action='write')
write(33,'("&",a)') 'FCI'
write(33,'(1x,a,"=",i0,",")') 'NORB', mo_num
write(33,'(1x,a,"=",i0,",")') 'NELEC', elec_num
write(33,'(1x,a,"=",i0,",")') 'MS2', ms2
write(33,'(1x,a,"=",i0,",")') 'ISYM', isym
write(corb,'(i0)') mo_num
write(33,'(1x,a,"=",'//corb//'(i0,","))') 'ORBSYM', orbsym
write(33,'(1x,a,"=",i0,",")') 'ST', st
write(33,'(1x,a,"=",i0,",")') 'III', iii
write(33,'(1x,a,"=",i0,",")') 'OCC', (elec_num-ms2)/2+ms2
write(33,'(1x,a,"=",i0,",")') 'CLOSED', 2*elec_alpha_num
write(33,'(1x,"/")')
open(33, file='Kmat_tilde.dat', action='write')
do l = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do i = 1, mo_num
write(33, '(4(I4, 2X), 4X, E15.7)') i, j, k, l, mo_bi_ortho_tc_two_e_chemist(i,j,k,l)
! TCHint convention
!write(33, '(4(I4, 2X), 4X, E15.7)') i, j, k, l, mo_bi_ortho_tc_two_e_chemist(j,i,l,k)
write(33, '(E15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_two_e_chemist(j,i,l,k), i, j, k, l
enddo
enddo
enddo
enddo
do j = 1, mo_num
do i = 1, mo_num
! TCHint convention
write(33, '(E15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_one_e(i,j), i, j, 0, 0
enddo
enddo
close(33)
deallocate(orbsym)
call wall_time(t2)
print *, ' end after (min)', (t2-t1)/60.d0
return
end subroutine KMat_tilde_dump
@ -106,12 +148,15 @@ subroutine LMat_tilde_dump()
implicit none
integer :: i, j, k, l, m, n
double precision :: integral
double precision :: t1, t2
PROVIDE mo_bi_ortho_tc_two_e_chemist
print *, ' generating TCDUMP'
call wall_time(t1)
print *, ' Lmat_tilde in phys notation'
PROVIDE mo_l_coef mo_r_coef
open(33, file='Lmat_tilde.dat', action='write')
open(33, file='TCDUMP', action='write')
write(33, '(4X, I4)') mo_num
do n = 1, mo_num
do m = 1, mo_num
do l = 1, mo_num
@ -120,7 +165,12 @@ subroutine LMat_tilde_dump()
do i = 1, mo_num
! < i j k | -L | l m n > with a BI-ORTHONORMAL MOLECULAR ORBITALS
call give_integrals_3_body_bi_ort(i, j, k, l, m, n, integral)
write(33, '(6(I4, 2X), 4X, E15.7)') i, j, k, l, m, n, integral
!write(33, '(6(I4, 2X), 4X, E15.7)') i, j, k, l, m, n, integral
! TCHint convention
if(dabs(integral).gt.1d-10) then
write(33, '(E15.7, 4X, 6(I4, 2X))') -integral/3.d0, i, j, k, l, m, n
!write(33, '(E15.7, 4X, 6(I4, 2X))') -integral/3.d0, l, m, n, i, j, k
endif
enddo
enddo
enddo
@ -129,6 +179,9 @@ subroutine LMat_tilde_dump()
enddo
close(33)
call wall_time(t2)
print *, ' end after (min)', (t2-t1)/60.d0
return
end subroutine LMat_tilde_dump

9
src/tc_bi_ortho/print_tc_energy.irp.f
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@ -8,11 +8,12 @@ program print_tc_energy
print *, 'Hello world'
my_grid_becke = .True.
!my_n_pt_r_grid = 30
!my_n_pt_a_grid = 50
my_n_pt_r_grid = 100
my_n_pt_a_grid = 170
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
!my_n_pt_r_grid = 100
!my_n_pt_a_grid = 170
!my_n_pt_r_grid = 100
!my_n_pt_a_grid = 266

58
src/tc_scf/print_tcscf_energy.irp.f Normal file
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@ -0,0 +1,58 @@
program print_tcscf_energy
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
implicit none
print *, 'Hello world'
my_grid_becke = .True.
!my_n_pt_r_grid = 30
!my_n_pt_a_grid = 50
my_n_pt_r_grid = 100
my_n_pt_a_grid = 170
!my_n_pt_r_grid = 100
!my_n_pt_a_grid = 266
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call main()
end
! ---
subroutine main()
implicit none
double precision :: etc_tot, etc_1e, etc_2e, etc_3e
PROVIDE mu_erf
PROVIDE j1b_type
print*, ' mu_erf = ', mu_erf
print*, ' j1b_type = ', j1b_type
etc_tot = TC_HF_energy
etc_1e = TC_HF_one_e_energy
etc_2e = TC_HF_two_e_energy
etc_3e = 0.d0
if(three_body_h_tc) then
!etc_3e = diag_three_elem_hf
etc_3e = tcscf_energy_3e_naive
endif
print *, " E_TC = ", etc_tot
print *, " E_1e = ", etc_1e
print *, " E_2e = ", etc_2e
print *, " E_3e = ", etc_3e
return
end subroutine main
! ---

9
src/tc_scf/tc_scf.irp.f
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@ -13,8 +13,13 @@ program tc_scf
print *, ' starting ...'
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
!my_n_pt_r_grid = 30
!my_n_pt_a_grid = 50
my_n_pt_r_grid = 100
my_n_pt_a_grid = 170
! my_n_pt_r_grid = 10 ! small grid for quick debug
! my_n_pt_a_grid = 26 ! small grid for quick debug
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid

80
src/tc_scf/tcscf_energy_naive.irp.f Normal file
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@ -0,0 +1,80 @@
! ---
BEGIN_PROVIDER [double precision, tcscf_energy_3e_naive]
implicit none
integer :: i, j, k
integer :: neu, ned, D(elec_num)
integer :: ii, jj, kk
integer :: si, sj, sk
double precision :: I_ijk, I_jki, I_kij, I_jik, I_ikj, I_kji
double precision :: I_tot
PROVIDE mo_l_coef mo_r_coef
neu = elec_alpha_num
ned = elec_beta_num
if (neu > 0) D(1:neu) = [(2*i-1, i = 1, neu)]
if (ned > 0) D(neu+1:neu+ned) = [(2*i, i = 1, ned)]
!print*, "D = "
!do i = 1, elec_num
! ii = (D(i) - 1) / 2 + 1
! si = mod(D(i), 2)
! print*, i, D(i), ii, si
!enddo
tcscf_energy_3e_naive = 0.d0
do i = 1, elec_num - 2
ii = (D(i) - 1) / 2 + 1
si = mod(D(i), 2)
do j = i + 1, elec_num - 1
jj = (D(j) - 1) / 2 + 1
sj = mod(D(j), 2)
do k = j + 1, elec_num
kk = (D(k) - 1) / 2 + 1
sk = mod(D(k), 2)
call give_integrals_3_body_bi_ort(ii, jj, kk, ii, jj, kk, I_ijk)
I_tot = I_ijk
if(sj==si .and. sk==sj) then
call give_integrals_3_body_bi_ort(ii, jj, kk, jj, kk, ii, I_jki)
I_tot += I_jki
endif
if(sk==si .and. si==sj) then
call give_integrals_3_body_bi_ort(ii, jj, kk, kk, ii, jj, I_kij)
I_tot += I_kij
endif
if(sj==si) then
call give_integrals_3_body_bi_ort(ii, jj, kk, jj, ii, kk, I_jik)
I_tot -= I_jik
endif
if(sk==sj) then
call give_integrals_3_body_bi_ort(ii, jj, kk, ii, kk, jj, I_ikj)
I_tot -= I_ikj
endif
if(sk==si) then
call give_integrals_3_body_bi_ort(ii, jj, kk, kk, jj, ii, I_kji)
I_tot -= I_kji
endif
tcscf_energy_3e_naive += I_tot
enddo
enddo
enddo
tcscf_energy_3e_naive = -tcscf_energy_3e_naive
END_PROVIDER
! ---

27
src/tc_scf/three_e_energy_bi_ortho.irp.f
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@ -1,24 +1,32 @@
subroutine contrib_3e_diag_sss(i,j,k,integral)
implicit none
integer, intent(in) :: i,j,k
subroutine contrib_3e_diag_sss(i, j, k, integral)
BEGIN_DOC
! returns the pure same spin contribution to diagonal matrix element of 3e term
END_DOC
implicit none
integer, intent(in) :: i, j, k
double precision, intent(out) :: integral
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
call give_integrals_3_body_bi_ort(i, k, j, i, k, j, direct_int )!!! < i k j | i k j >
call give_integrals_3_body_bi_ort(i, k, j, j, i, k, c_3_int) ! < i k j | j i k >
call give_integrals_3_body_bi_ort(i, k, j, k, j, i, c_minus_3_int)! < i k j | k j i >
integral = direct_int + c_3_int + c_minus_3_int
! negative terms :: exchange contrib
call give_integrals_3_body_bi_ort(i, k, j, j, k, i, exch_13_int)!!! < i k j | j k i > : E_13
call give_integrals_3_body_bi_ort(i, k, j, i, j, k, exch_23_int)!!! < i k j | i j k > : E_23
call give_integrals_3_body_bi_ort(i, k, j, k, i, j, exch_12_int)!!! < i k j | k i j > : E_12
integral += - exch_13_int - exch_23_int - exch_12_int
integral = -integral
end
! ---
subroutine contrib_3e_diag_soo(i,j,k,integral)
implicit none
integer, intent(in) :: i,j,k
@ -51,23 +59,30 @@ subroutine give_aaa_contrib_bis(integral_aaa)
end
! ---
subroutine give_aaa_contrib(integral_aaa)
implicit none
double precision, intent(out) :: integral_aaa
integer :: i, j, k
double precision :: integral
integer :: i,j,k
double precision, intent(out) :: integral_aaa
integral_aaa = 0.d0
do i = 1, elec_alpha_num
do j = 1, elec_alpha_num
do k = 1, elec_alpha_num
call contrib_3e_diag_sss(i,j,k,integral)
call contrib_3e_diag_sss(i, j, k, integral)
integral_aaa += integral
enddo
enddo
enddo
integral_aaa *= 1.d0/6.d0
return
end
! ---
subroutine give_aab_contrib(integral_aab)
implicit none