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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf

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eginer 2023-05-02 10:48:09 +02:00
commit 24ec7f4847
13 changed files with 481 additions and 131 deletions
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12
src/non_h_ints_mu/jast_deriv.irp.f
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@ -272,9 +272,9 @@ subroutine grad1_j1b_nucl(r, grad)
fact_z += e * z
enddo
grad(1) = -2.d0 * fact_x
grad(2) = -2.d0 * fact_y
grad(3) = -2.d0 * fact_z
grad(1) = 2.d0 * fact_x
grad(2) = 2.d0 * fact_y
grad(3) = 2.d0 * fact_z
else if(j1b_type .eq. 105) then
@ -294,9 +294,9 @@ subroutine grad1_j1b_nucl(r, grad)
fact_z += e * z
enddo
grad(1) = -4.d0 * fact_x
grad(2) = -4.d0 * fact_y
grad(3) = -4.d0 * fact_z
grad(1) = 4.d0 * fact_x
grad(2) = 4.d0 * fact_y
grad(3) = 4.d0 * fact_z
else

23
src/non_h_ints_mu/tc_integ.irp.f
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@ -46,15 +46,20 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
PROVIDE v_1b_grad v_ij_erf_rk_cst_mu_j1b v_ij_u_cst_mu_j1b x_v_ij_erf_rk_cst_mu_j1b
int2_grad1_u12_ao = 0.d0
! TODO OPENMP
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, x, y, z, tmp0, tmp1, tmp2, tmp_x, tmp_y, tmp_z) &
!$OMP SHARED ( ao_num, n_points_final_grid, final_grid_points, v_1b, v_1b_grad &
!$OMP , v_ij_erf_rk_cst_mu_j1b, v_ij_u_cst_mu_j1b, x_v_ij_erf_rk_cst_mu_j1b, int2_grad1_u12_ao)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
tmp0 = 0.5d0 * v_1b(ipoint)
tmp_x = v_1b_grad(1,ipoint)
tmp_y = v_1b_grad(2,ipoint)
tmp_z = v_1b_grad(3,ipoint)
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
tmp0 = 0.5d0 * v_1b(ipoint)
tmp_x = v_1b_grad(1,ipoint)
tmp_y = v_1b_grad(2,ipoint)
tmp_z = v_1b_grad(3,ipoint)
do j = 1, ao_num
do i = 1, ao_num
tmp1 = tmp0 * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint)
@ -65,6 +70,8 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
endif

20
src/tc_bi_ortho/print_tc_var.irp.f Normal file
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@ -0,0 +1,20 @@
program print_tc_var
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
read_wf = .True.
touch read_wf
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call write_tc_var()
end

26
src/tc_bi_ortho/tc_utils.irp.f
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@ -32,3 +32,29 @@ subroutine write_tc_energy()
end
! ---
subroutine write_tc_var()
implicit none
integer :: i, j, k
double precision :: hmono, htwoe, hthree, htot
double precision :: SIGMA_TC
do k = 1, n_states
SIGMA_TC = 0.d0
do j = 2, N_det
call htilde_mu_mat_bi_ortho(psi_det(1,1,1), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
SIGMA_TC = SIGMA_TC + htot * htot
enddo
print *, " state : ", k
print *, " SIGMA_TC = ", SIGMA_TC
enddo
end
! ---

14
src/tc_scf/diis_tcscf.irp.f
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@ -87,9 +87,13 @@ BEGIN_PROVIDER [double precision, FQS_SQF_ao, (ao_num, ao_num)]
implicit none
integer :: i, j
double precision :: t0, t1
double precision, allocatable :: tmp(:,:)
double precision, allocatable :: F(:,:)
!print *, ' Providing FQS_SQF_ao ...'
!call wall_time(t0)
allocate(F(ao_num,ao_num))
if(var_tc) then
@ -136,6 +140,9 @@ BEGIN_PROVIDER [double precision, FQS_SQF_ao, (ao_num, ao_num)]
deallocate(tmp)
deallocate(F)
!call wall_time(t1)
!print *, ' Wall time for FQS_SQF_ao =', t1-t0
END_PROVIDER
! ---
@ -143,6 +150,10 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, FQS_SQF_mo, (mo_num, mo_num)]
implicit none
double precision :: t0, t1
!print*, ' Providing FQS_SQF_mo ...'
!call wall_time(t0)
PROVIDE mo_r_coef mo_l_coef
PROVIDE FQS_SQF_ao
@ -150,6 +161,9 @@ BEGIN_PROVIDER [double precision, FQS_SQF_mo, (mo_num, mo_num)]
call ao_to_mo_bi_ortho( FQS_SQF_ao, size(FQS_SQF_ao, 1) &
, FQS_SQF_mo, size(FQS_SQF_mo, 1) )
!call wall_time(t1)
!print*, ' Wall time for FQS_SQF_mo =', t1-t0
END_PROVIDER
! ---

203
src/tc_scf/fock_3e_bi_ortho_uhf.irp.f
View File

@ -4,17 +4,27 @@
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
implicit none
integer :: a, b, i, j
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
double precision :: ti, tf
integer :: a, b, i, j
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
double precision :: ti, tf
double precision, allocatable :: tmp(:,:)
PROVIDE mo_l_coef mo_r_coef
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, I_bij_aij)
!print *, ' PROVIDING fock_3e_uhf_mo_cs ...'
call wall_time(ti)
!call wall_time(ti)
fock_3e_uhf_mo_cs = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (a, b, i, j, I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia, tmp) &
!$OMP SHARED (mo_num, elec_beta_num, fock_3e_uhf_mo_cs)
allocate(tmp(mo_num,mo_num))
tmp = 0.d0
!$OMP DO
do a = 1, mo_num
do b = 1, mo_num
@ -28,19 +38,31 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
fock_3e_uhf_mo_cs(b,a) -= 0.5d0 * ( 4.d0 * I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- 2.d0 * I_bij_aji &
- 2.d0 * I_bij_iaj &
- 2.d0 * I_bij_jia )
tmp(b,a) -= 0.5d0 * ( 4.d0 * I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- 2.d0 * I_bij_aji &
- 2.d0 * I_bij_iaj &
- 2.d0 * I_bij_jia )
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
call wall_time(tf)
!$OMP CRITICAL
do a = 1, mo_num
do b = 1, mo_num
fock_3e_uhf_mo_cs(b,a) += tmp(b,a)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmp)
!$OMP END PARALLEL
!call wall_time(tf)
!print *, ' total Wall time for fock_3e_uhf_mo_cs =', tf - ti
END_PROVIDER
@ -58,20 +80,30 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a, (mo_num, mo_num)]
END_DOC
implicit none
integer :: a, b, i, j, o
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
double precision :: ti, tf
integer :: a, b, i, j, o
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
double precision :: ti, tf
double precision, allocatable :: tmp(:,:)
PROVIDE mo_l_coef mo_r_coef
PROVIDE fock_3e_uhf_mo_cs
!print *, ' PROVIDING fock_3e_uhf_mo_a ...'
!print *, ' Providing fock_3e_uhf_mo_a ...'
!call wall_time(ti)
o = elec_beta_num + 1
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, I_bij_aij)
fock_3e_uhf_mo_a = fock_3e_uhf_mo_cs
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (a, b, i, j, I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia, tmp) &
!$OMP SHARED (mo_num, o, elec_alpha_num, elec_beta_num, fock_3e_uhf_mo_a)
allocate(tmp(mo_num,mo_num))
tmp = 0.d0
!$OMP DO
do a = 1, mo_num
do b = 1, mo_num
@ -87,12 +119,12 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a, (mo_num, mo_num)]
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
fock_3e_uhf_mo_a(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- I_bij_aji &
- I_bij_iaj &
- 2.d0 * I_bij_jia )
tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- I_bij_aji &
- I_bij_iaj &
- 2.d0 * I_bij_jia )
enddo
enddo
@ -109,12 +141,12 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a, (mo_num, mo_num)]
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
fock_3e_uhf_mo_a(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- I_bij_aji &
- 2.d0 * I_bij_iaj &
- I_bij_jia )
tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- I_bij_aji &
- 2.d0 * I_bij_iaj &
- I_bij_jia )
enddo
enddo
@ -131,12 +163,12 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a, (mo_num, mo_num)]
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
fock_3e_uhf_mo_a(b,a) -= 0.5d0 * ( I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- I_bij_aji &
- I_bij_iaj &
- I_bij_jia )
tmp(b,a) -= 0.5d0 * ( I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- I_bij_aji &
- I_bij_iaj &
- I_bij_jia )
enddo
enddo
@ -145,35 +177,58 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a, (mo_num, mo_num)]
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do a = 1, mo_num
do b = 1, mo_num
fock_3e_uhf_mo_a(b,a) += tmp(b,a)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmp)
!$OMP END PARALLEL
!call wall_time(tf)
!print *, ' total Wall time for fock_3e_uhf_mo_a =', tf - ti
!print *, ' Wall time for fock_3e_uhf_mo_a =', tf - ti
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b, (mo_num, mo_num)]
BEGIN_DOC
! BETA part of the Fock matrix from three-electron terms
!
! WARNING :: non hermitian if bi-ortho MOS used
! BETA part of the Fock matrix from three-electron terms
!
! WARNING :: non hermitian if bi-ortho MOS used
END_DOC
implicit none
integer :: a, b, i, j, o
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
double precision :: ti, tf
integer :: a, b, i, j, o
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
double precision :: ti, tf
double precision, allocatable :: tmp(:,:)
PROVIDE mo_l_coef mo_r_coef
!print *, ' PROVIDING fock_3e_uhf_mo_b ...'
call wall_time(ti)
!call wall_time(ti)
o = elec_beta_num + 1
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, I_bij_aij)
fock_3e_uhf_mo_b = fock_3e_uhf_mo_cs
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (a, b, i, j, I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia, tmp) &
!$OMP SHARED (mo_num, o, elec_alpha_num, elec_beta_num, fock_3e_uhf_mo_b)
allocate(tmp(mo_num,mo_num))
tmp = 0.d0
!$OMP DO
do a = 1, mo_num
do b = 1, mo_num
@ -189,9 +244,9 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b, (mo_num, mo_num)]
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
fock_3e_uhf_mo_b(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
- I_bij_aji &
- I_bij_iaj )
tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
- I_bij_aji &
- I_bij_iaj )
enddo
enddo
@ -208,9 +263,9 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b, (mo_num, mo_num)]
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
fock_3e_uhf_mo_b(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
- I_bij_aji &
- I_bij_jia )
tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
- I_bij_aji &
- I_bij_jia )
enddo
enddo
@ -227,8 +282,8 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b, (mo_num, mo_num)]
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
fock_3e_uhf_mo_b(b,a) -= 0.5d0 * ( I_bij_aij &
- I_bij_aji )
tmp(b,a) -= 0.5d0 * ( I_bij_aij &
- I_bij_aji )
enddo
enddo
@ -237,8 +292,20 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b, (mo_num, mo_num)]
enddo
enddo
!$OMP END DO NOWAIT
call wall_time(tf)
!$OMP CRITICAL
do a = 1, mo_num
do b = 1, mo_num
fock_3e_uhf_mo_b(b,a) += tmp(b,a)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmp)
!$OMP END PARALLEL
!call wall_time(tf)
!print *, ' total Wall time for fock_3e_uhf_mo_b =', tf - ti
END_PROVIDER
@ -271,15 +338,15 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_a, (ao_num, ao_num)]
fock_3e_uhf_ao_a = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk, f_tmp, &
!$OMP i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) &
!$OMP SHARED (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_a)
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk, f_tmp, &
!$OMP i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) &
!$OMP SHARED (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_a)
allocate(f_tmp(ao_num,ao_num))
f_tmp = 0.d0
!$OMP DO
!$OMP DO
do g = 1, ao_num
do e = 1, ao_num
dm_ge_a = TCSCF_bi_ort_dm_ao_alpha(g,e)
@ -311,18 +378,18 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_a, (ao_num, ao_num)]
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP END DO NOWAIT
!$OMP CRITICAL
!$OMP CRITICAL
do mu = 1, ao_num
do nu = 1, ao_num
fock_3e_uhf_ao_a(mu,nu) += f_tmp(mu,nu)
enddo
enddo
!$OMP END CRITICAL
!$OMP END CRITICAL
deallocate(f_tmp)
!$OMP END PARALLEL
!$OMP END PARALLEL
call wall_time(tf)
print *, ' total Wall time for fock_3e_uhf_ao_a =', tf - ti
@ -357,15 +424,15 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_b, (ao_num, ao_num)]
fock_3e_uhf_ao_b = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk, f_tmp, &
!$OMP i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) &
!$OMP SHARED (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_b)
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk, f_tmp, &
!$OMP i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) &
!$OMP SHARED (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_b)
allocate(f_tmp(ao_num,ao_num))
f_tmp = 0.d0
!$OMP DO
!$OMP DO
do g = 1, ao_num
do e = 1, ao_num
dm_ge_a = TCSCF_bi_ort_dm_ao_alpha(g,e)
@ -397,18 +464,18 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_b, (ao_num, ao_num)]
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP END DO NOWAIT
!$OMP CRITICAL
!$OMP CRITICAL
do mu = 1, ao_num
do nu = 1, ao_num
fock_3e_uhf_ao_b(mu,nu) += f_tmp(mu,nu)
enddo
enddo
!$OMP END CRITICAL
!$OMP END CRITICAL
deallocate(f_tmp)
!$OMP END PARALLEL
!$OMP END PARALLEL
call wall_time(tf)
print *, ' total Wall time for fock_3e_uhf_ao_b =', tf - ti

56
src/tc_scf/fock_tc.irp.f
View File

@ -86,22 +86,22 @@ END_PROVIDER
PROVIDE mo_l_coef mo_r_coef
PROVIDE TCSCF_density_matrix_ao_alpha TCSCF_density_matrix_ao_beta
!print*, ' providing two_e_tc_non_hermit_integral ...'
!print*, ' Providing two_e_tc_non_hermit_integral ...'
!call wall_time(t0)
two_e_tc_non_hermit_integral_alpha = 0.d0
two_e_tc_non_hermit_integral_beta = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l, density_a, density_b, density, tmp_a, tmp_b, I_coul, I_kjli) &
!$OMP SHARED (ao_num, TCSCF_density_matrix_ao_alpha, TCSCF_density_matrix_ao_beta, ao_two_e_tc_tot, &
!$OMP two_e_tc_non_hermit_integral_alpha, two_e_tc_non_hermit_integral_beta)
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l, density_a, density_b, density, tmp_a, tmp_b, I_coul, I_kjli) &
!$OMP SHARED (ao_num, TCSCF_density_matrix_ao_alpha, TCSCF_density_matrix_ao_beta, ao_two_e_tc_tot, &
!$OMP two_e_tc_non_hermit_integral_alpha, two_e_tc_non_hermit_integral_beta)
allocate(tmp_a(ao_num,ao_num), tmp_b(ao_num,ao_num))
tmp_a = 0.d0
tmp_b = 0.d0
!$OMP DO
!$OMP DO
do j = 1, ao_num
do l = 1, ao_num
density_a = TCSCF_density_matrix_ao_alpha(l,j)
@ -119,22 +119,22 @@ END_PROVIDER
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP END DO NOWAIT
!$OMP CRITICAL
!$OMP CRITICAL
do i = 1, ao_num
do j = 1, ao_num
two_e_tc_non_hermit_integral_alpha(j,i) += tmp_a(j,i)
two_e_tc_non_hermit_integral_beta (j,i) += tmp_b(j,i)
enddo
enddo
!$OMP END CRITICAL
!$OMP END CRITICAL
deallocate(tmp_a, tmp_b)
!$OMP END PARALLEL
!$OMP END PARALLEL
!call wall_time(t1)
!print*, ' wall time for two_e_tc_non_hermit_integral after = ', t1 - t0
!print*, ' Wall time for two_e_tc_non_hermit_integral = ', t1 - t0
END_PROVIDER
@ -147,8 +147,15 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_ao_alpha, (ao_num, ao_num)]
END_DOC
implicit none
double precision :: t0, t1
Fock_matrix_tc_ao_alpha = ao_one_e_integrals_tc_tot + two_e_tc_non_hermit_integral_alpha
!print*, ' Providing Fock_matrix_tc_ao_alpha ...'
!call wall_time(t0)
Fock_matrix_tc_ao_alpha = ao_one_e_integrals_tc_tot + two_e_tc_non_hermit_integral_alpha
!call wall_time(t1)
!print*, ' Wall time for Fock_matrix_tc_ao_alpha =', t1-t0
END_PROVIDER
@ -175,8 +182,12 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_alpha, (mo_num, mo_num) ]
END_DOC
implicit none
double precision :: t0, t1, tt0, tt1
double precision, allocatable :: tmp(:,:)
!print*, ' Providing Fock_matrix_tc_mo_alpha ...'
!call wall_time(t0)
if(bi_ortho) then
!allocate(tmp(ao_num,ao_num))
@ -188,12 +199,21 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_alpha, (mo_num, mo_num) ]
!deallocate(tmp)
PROVIDE mo_l_coef mo_r_coef
!call wall_time(tt0)
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_alpha, size(Fock_matrix_tc_ao_alpha, 1) &
, Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1) )
!call wall_time(tt1)
!print*, ' 2-e term:', tt1-tt0
if(three_body_h_tc) then
!call wall_time(tt0)
!PROVIDE fock_a_tot_3e_bi_orth
!Fock_matrix_tc_mo_alpha += fock_a_tot_3e_bi_orth
PROVIDE fock_3e_uhf_mo_a
Fock_matrix_tc_mo_alpha += fock_3e_uhf_mo_a
!call wall_time(tt1)
!print*, ' 3-e term:', tt1-tt0
endif
else
@ -203,6 +223,9 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_alpha, (mo_num, mo_num) ]
endif
!call wall_time(t1)
!print*, ' Wall time for Fock_matrix_tc_mo_alpha =', t1-t0
END_PROVIDER
! ---
@ -229,7 +252,9 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_beta, (mo_num,mo_num) ]
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
, Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) )
if(three_body_h_tc) then
!PROVIDE fock_b_tot_3e_bi_orth
!Fock_matrix_tc_mo_beta += fock_b_tot_3e_bi_orth
PROVIDE fock_3e_uhf_mo_b
Fock_matrix_tc_mo_beta += fock_3e_uhf_mo_b
endif
@ -284,6 +309,10 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_tc_ao_tot, (ao_num, ao_num) ]
implicit none
double precision :: t0, t1
!print*, ' Providing Fock_matrix_tc_ao_tot ...'
!call wall_time(t0)
PROVIDE mo_l_coef mo_r_coef
PROVIDE Fock_matrix_tc_mo_tot
@ -291,6 +320,9 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_ao_tot, (ao_num, ao_num) ]
call mo_to_ao_bi_ortho( Fock_matrix_tc_mo_tot, size(Fock_matrix_tc_mo_tot, 1) &
, Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1) )
!call wall_time(t1)
!print*, ' Wall time for Fock_matrix_tc_ao_tot =', t1-t0
END_PROVIDER
! ---

9
src/tc_scf/fock_tc_mo_tot.irp.f
View File

@ -20,7 +20,11 @@
END_DOC
implicit none
integer :: i, j, n
integer :: i, j, n
double precision :: t0, t1
!print*, ' Providing Fock_matrix_tc_mo_tot ...'
!call wall_time(t0)
if(elec_alpha_num == elec_beta_num) then
@ -154,5 +158,8 @@
Fock_matrix_tc_mo_tot += fock_3_mat
endif
!call wall_time(t1)
!print*, ' Wall time for Fock_matrix_tc_mo_tot =', t1-t0
END_PROVIDER

233
src/tc_scf/fock_three_bi_ortho.irp.f
View File

@ -4,13 +4,21 @@
BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth, (mo_num, mo_num)]
BEGIN_DOC
!
! Alpha part of the Fock matrix from three-electron terms
!
! WARNING :: non hermitian if bi-ortho MOS used
!
! This calculation becomes the dominant part one the integrals are provided
!
END_DOC
implicit none
integer :: i, a
integer :: i, a
double precision :: t0, t1
!print*, ' Providing fock_a_tot_3e_bi_orth ...'
!call wall_time(t0)
PROVIDE mo_l_coef mo_r_coef
PROVIDE fock_cs_3e_bi_orth fock_a_tmp1_bi_ortho fock_a_tmp2_bi_ortho
@ -25,6 +33,9 @@ BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth, (mo_num, mo_num)]
enddo
enddo
!call wall_time(t1)
!print*, ' Wall time for fock_a_tot_3e_bi_orth =', t1-t0
END_PROVIDER
! ---
@ -32,10 +43,15 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, fock_b_tot_3e_bi_orth, (mo_num, mo_num)]
BEGIN_DOC
! Beta part of the Fock matrix from three-electron terms
!
! WARNING :: non hermitian if bi-ortho MOS used
!
! Beta part of the Fock matrix from three-electron terms
!
! WARNING :: non hermitian if bi-ortho MOS used
!
! This calculation becomes the dominant part one the integrals are provided
!
END_DOC
implicit none
integer :: i, a
@ -58,15 +74,30 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, fock_cs_3e_bi_orth, (mo_num, mo_num)]
implicit none
integer :: i, a, j, k
double precision :: contrib_sss, contrib_sos, contrib_soo, contrib
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
double precision :: new
integer :: i, a, j, k
double precision :: contrib_sss, contrib_sos, contrib_soo, contrib
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
double precision :: t0, t1
double precision, allocatable :: tmp(:,:)
!print*, ' Providing fock_cs_3e_bi_orth ...'
!call wall_time(t0)
PROVIDE mo_l_coef mo_r_coef
! to PROVIDE stuffs
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, contrib)
fock_cs_3e_bi_orth = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (i, a, j, k, direct_int, c_3_int, c_minus_3_int, exch_13_int, exch_23_int, exch_12_int, tmp) &
!$OMP SHARED (mo_num, elec_beta_num, fock_cs_3e_bi_orth)
allocate(tmp(mo_num,mo_num))
tmp = 0.d0
!$OMP DO
do i = 1, mo_num
do a = 1, mo_num
@ -87,16 +118,29 @@ BEGIN_PROVIDER [double precision, fock_cs_3e_bi_orth, (mo_num, mo_num)]
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
new = 2.d0 * direct_int + 0.5d0 * (c_3_int + c_minus_3_int - exch_12_int) -1.5d0 * exch_13_int - exch_23_int
fock_cs_3e_bi_orth(a,i) += new
tmp(a,i) += 2.d0 * direct_int + 0.5d0 * (c_3_int + c_minus_3_int - exch_12_int) -1.5d0 * exch_13_int - exch_23_int
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do i = 1, mo_num
do a = 1, mo_num
fock_cs_3e_bi_orth(a,i) += tmp(a,i)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmp)
!$OMP END PARALLEL
fock_cs_3e_bi_orth = - fock_cs_3e_bi_orth
!call wall_time(t1)
!print*, ' Wall time for fock_cs_3e_bi_orth =', t1-t0
END_PROVIDER
! ---
@ -104,20 +148,37 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, fock_a_tmp1_bi_ortho, (mo_num, mo_num)]
implicit none
integer :: i, a, j, k
double precision :: contrib_sss, contrib_sos, contrib_soo, contrib
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
double precision :: new
integer :: i, a, j, k, ee
double precision :: contrib_sss, contrib_sos, contrib_soo, contrib
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
double precision :: t0, t1
double precision, allocatable :: tmp(:,:)
!print*, ' Providing fock_a_tmp1_bi_ortho ...'
!call wall_time(t0)
PROVIDE mo_l_coef mo_r_coef
! to PROVIDE stuffs
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, contrib)
ee = elec_beta_num + 1
fock_a_tmp1_bi_ortho = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (i, a, j, k, direct_int, c_3_int, c_minus_3_int, exch_13_int, exch_23_int, exch_12_int, tmp) &
!$OMP SHARED (mo_num, elec_alpha_num, elec_beta_num, ee, fock_a_tmp1_bi_ortho)
allocate(tmp(mo_num,mo_num))
tmp = 0.d0
!$OMP DO
do i = 1, mo_num
do a = 1, mo_num
do j = elec_beta_num + 1, elec_alpha_num
do j = ee, elec_alpha_num
do k = 1, elec_beta_num
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
@ -125,14 +186,29 @@ BEGIN_PROVIDER [double precision, fock_a_tmp1_bi_ortho, (mo_num, mo_num)]
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
fock_a_tmp1_bi_ortho(a,i) += 1.5d0 * (direct_int - exch_13_int) + 0.5d0 * (c_3_int + c_minus_3_int - exch_23_int - exch_12_int)
tmp(a,i) += 1.5d0 * (direct_int - exch_13_int) + 0.5d0 * (c_3_int + c_minus_3_int - exch_23_int - exch_12_int)
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do i = 1, mo_num
do a = 1, mo_num
fock_a_tmp1_bi_ortho(a,i) += tmp(a,i)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmp)
!$OMP END PARALLEL
fock_a_tmp1_bi_ortho = - fock_a_tmp1_bi_ortho
!call wall_time(t1)
!print*, ' Wall time for fock_a_tmp1_bi_ortho =', t1-t0
END_PROVIDER
! ---
@ -140,24 +216,56 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, fock_a_tmp2_bi_ortho, (mo_num, mo_num)]
implicit none
integer :: i, a, j, k
double precision :: contrib_sss
integer :: i, a, j, k, ee
double precision :: contrib_sss
double precision :: t0, t1
double precision, allocatable :: tmp(:,:)
!print*, ' Providing fock_a_tmp2_bi_ortho ...'
!call wall_time(t0)
PROVIDE mo_l_coef mo_r_coef
! to PROVIDE stuffs
call contrib_3e_sss(1, 1, 1, 1, contrib_sss)
ee = elec_beta_num + 1
fock_a_tmp2_bi_ortho = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (i, a, j, k, contrib_sss, tmp) &
!$OMP SHARED (mo_num, elec_alpha_num, ee, fock_a_tmp2_bi_ortho)
allocate(tmp(mo_num,mo_num))
tmp = 0.d0
!$OMP DO
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_alpha_num
do k = elec_beta_num+1, elec_alpha_num
do k = ee, elec_alpha_num
call contrib_3e_sss(a, i, j, k, contrib_sss)
fock_a_tmp2_bi_ortho(a,i) += 0.5d0 * contrib_sss
tmp(a,i) += 0.5d0 * contrib_sss
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do i = 1, mo_num
do a = 1, mo_num
fock_a_tmp2_bi_ortho(a,i) += tmp(a,i)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmp)
!$OMP END PARALLEL
!call wall_time(t1)
!print*, ' Wall time for fock_a_tmp2_bi_ortho =', t1-t0
END_PROVIDER
@ -166,30 +274,61 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, fock_b_tmp1_bi_ortho, (mo_num, mo_num)]
implicit none
integer :: i, a, j, k
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int
double precision :: new
integer :: i, a, j, k, ee
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int
double precision :: t0, t1
double precision, allocatable :: tmp(:,:)
!print*, ' Providing fock_b_tmp1_bi_ortho ...'
!call wall_time(t0)
PROVIDE mo_l_coef mo_r_coef
! to PROVIDE stuffs
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, direct_int)
ee = elec_beta_num + 1
fock_b_tmp1_bi_ortho = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (i, a, j, k, direct_int, exch_13_int, exch_23_int, tmp) &
!$OMP SHARED (mo_num, elec_beta_num, elec_alpha_num, ee, fock_b_tmp1_bi_ortho)
allocate(tmp(mo_num,mo_num))
tmp = 0.d0
!$OMP DO
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_beta_num
do k = elec_beta_num+1, elec_alpha_num
do k = ee, elec_alpha_num
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
fock_b_tmp1_bi_ortho(a,i) += 1.5d0 * direct_int - 0.5d0 * exch_23_int - exch_13_int
tmp(a,i) += 1.5d0 * direct_int - 0.5d0 * exch_23_int - exch_13_int
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do i = 1, mo_num
do a = 1, mo_num
fock_b_tmp1_bi_ortho(a,i) += tmp(a,i)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmp)
!$OMP END PARALLEL
fock_b_tmp1_bi_ortho = - fock_b_tmp1_bi_ortho
!call wall_time(t1)
!print*, ' Wall time for fock_b_tmp1_bi_ortho =', t1-t0
END_PROVIDER
! ---
@ -197,24 +336,56 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, fock_b_tmp2_bi_ortho, (mo_num, mo_num)]
implicit none
integer :: i, a, j, k
double precision :: contrib_soo
integer :: i, a, j, k, ee
double precision :: contrib_soo
double precision :: t0, t1
double precision, allocatable :: tmp(:,:)
!print*, ' Providing fock_b_tmp2_bi_ortho ...'
!call wall_time(t0)
PROVIDE mo_l_coef mo_r_coef
! to PROVIDE stuffs
call contrib_3e_soo(1, 1, 1, 1, contrib_soo)
ee = elec_beta_num + 1
fock_b_tmp2_bi_ortho = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (i, a, j, k, contrib_soo, tmp) &
!$OMP SHARED (mo_num, elec_alpha_num, ee, fock_b_tmp2_bi_ortho)
allocate(tmp(mo_num,mo_num))
tmp = 0.d0
!$OMP DO
do i = 1, mo_num
do a = 1, mo_num
do j = elec_beta_num + 1, elec_alpha_num
do j = ee, elec_alpha_num
do k = 1, elec_alpha_num
call contrib_3e_soo(a, i, j, k, contrib_soo)
fock_b_tmp2_bi_ortho(a,i) += 0.5d0 * contrib_soo
tmp(a,i) += 0.5d0 * contrib_soo
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do i = 1, mo_num
do a = 1, mo_num
fock_b_tmp2_bi_ortho(a,i) += tmp(a,i)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmp)
!$OMP END PARALLEL
!call wall_time(t1)
!print*, ' Wall time for fock_b_tmp2_bi_ortho =', t1-t0
END_PROVIDER

3
src/tc_scf/rh_tcscf_diis.irp.f
View File

@ -231,8 +231,7 @@ subroutine rh_tcscf_diis()
! ---
print *, ' TCSCF DIIS converged !'
call print_energy_and_mos()
!call print_energy_and_mos()
call write_time(6)
deallocate(mo_r_coef_save, mo_l_coef_save, F_DIIS, E_DIIS)

3
src/tc_scf/routines_rotates.irp.f
View File

@ -46,6 +46,7 @@ end subroutine LTxR
! ---
subroutine minimize_tc_orb_angles()
BEGIN_DOC
! routine that minimizes the angle between left- and right-orbitals when degeneracies are found
END_DOC
@ -362,7 +363,7 @@ subroutine print_energy_and_mos()
integer :: i
print *, ' '
print *, ' TC energy = ', TC_HF_energy
print *, ' TC energy = ', TC_HF_energy
print *, ' TC SCF energy gradient = ', grad_non_hermit
print *, ' Max angle Left/right = ', max_angle_left_right

1
src/tc_scf/tc_scf.irp.f
View File

@ -54,7 +54,6 @@ program tc_scf
endif
call minimize_tc_orb_angles()
call print_energy_and_mos()
endif

9
src/tc_scf/tc_scf_energy.irp.f
View File

@ -8,7 +8,11 @@
END_DOC
implicit none
integer :: i, j
integer :: i, j
double precision :: t0, t1
!print*, ' Providing TC energy ...'
!call wall_time(t0)
PROVIDE mo_l_coef mo_r_coef
PROVIDE two_e_tc_non_hermit_integral_alpha two_e_tc_non_hermit_integral_beta
@ -29,6 +33,9 @@
TC_HF_energy += TC_HF_one_e_energy + TC_HF_two_e_energy
TC_HF_energy += diag_three_elem_hf
!call wall_time(t1)
!print*, ' Wall time for TC energy=', t1-t0
END_PROVIDER
! ---