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Merge pull request #256 from AbdAmmar/dev-stable-tc-scf
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Dev stable tc scf
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AbdAmmar 2023-03-04 14:40:32 +01:00 committed by GitHub
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21 changed files with 2487 additions and 744 deletions
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143
src/ao_many_one_e_ints/grad2_jmu_manu.irp.f
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@ -18,6 +18,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
double precision :: int_gauss, dsqpi_3_2, int_j1b
double precision :: factor_ij_1s, beta_ij, center_ij_1s(3), sq_pi_3_2
double precision, allocatable :: int_fit_v(:)
double precision, external :: overlap_gauss_r12_ao
double precision, external :: overlap_gauss_r12_ao_with1s
print*, ' providing int2_grad1u2_grad2u2_j1b2_test ...'
@ -39,48 +40,61 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
!$OMP List_comb_thr_b3_cent, int2_grad1u2_grad2u2_j1b2_test, ao_abs_comb_b3_j1b, &
!$OMP ao_overlap_abs,sq_pi_3_2)
!$OMP DO SCHEDULE(dynamic)
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
if(ao_overlap_abs(j,i) .lt. 1.d-12) then
cycle
endif
do i_1s = 1, List_comb_thr_b3_size(j,i)
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
if(ao_overlap_abs(j,i) .lt. 1.d-12) then
cycle
endif
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
! --- --- ---
! i_1s = 1
! --- --- ---
int_j1b = ao_abs_comb_b3_j1b(1,j,i)
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_1_erf_x_2(i_fit)
coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit)
if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.1.d-10)cycle
int_gauss = overlap_gauss_r12_ao(r, expo_fit, i, j)
int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) += coef_fit * int_gauss
enddo
! --- --- ---
! i_1s > 1
! --- --- ---
do i_fit = 1, ng_fit_jast
do i_1s = 2, List_comb_thr_b3_size(j,i)
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
expo_fit = expo_gauss_1_erf_x_2(i_fit)
!DIR$ FORCEINLINE
call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit) * coef
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_1_erf_x_2(i_fit)
!DIR$ FORCEINLINE
call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit) * coef
! if(dabs(coef_fit*factor_ij_1s*int_j1b).lt.1.d-10)cycle ! old version
if(dabs(coef_fit*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.1.d-10)cycle
if(dabs(coef_fit*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.1.d-10)cycle
! call overlap_gauss_r12_ao_with1s_v(B_center, beta, final_grid_points_transp, &
! expo_fit, i, j, int_fit_v, n_points_final_grid)
int_gauss = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) += coef_fit * int_gauss
enddo
int_gauss = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) += coef_fit * int_gauss
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
@ -239,9 +253,27 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
do i = 1, ao_num
do j = i, ao_num
tmp = 0.d0
do i_1s = 1, List_comb_thr_b3_size(j,i)
! --- --- ---
! i_1s = 1
! --- --- ---
int_j1b = ao_abs_comb_b3_j1b(1,j,i)
if(dabs(int_j1b).lt.1.d-10) cycle
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_x_2(i_fit)
coef_fit = coef_gauss_j_mu_x_2(i_fit)
if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.1.d-10)cycle
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += coef_fit * int_fit
enddo
! --- --- ---
! i_1s > 1
! --- --- ---
do i_1s = 2, List_comb_thr_b3_size(j,i)
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
@ -252,23 +284,15 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_x_2(i_fit)
coef_fit = coef_gauss_j_mu_x_2(i_fit)
!DIR$ FORCEINLINE
call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
! if(dabs(coef_fit*coef*factor_ij_1s*int_j1b).lt.1.d-10)cycle ! old version
if(dabs(coef_fit*coef*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.1.d-10)cycle
! ---
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit
enddo
! ---
enddo
int2_u2_j1b2_test(j,i,ipoint) = tmp
@ -451,13 +475,34 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-10)cycle
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-10) cycle
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
tmp = 0.d0
do i_1s = 1, List_comb_thr_b3_size(j,i)
! --- --- ---
! i_1s = 1
! --- --- ---
int_j1b = ao_abs_comb_b3_j1b(1,j,i)
if(dabs(int_j1b).lt.1.d-10) cycle
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_1_erf(i_fit)
if(dabs(int_j1b)*dsqpi_3_2*expo_fit**(-1.5d0).lt.1.d-15) cycle
coef_fit = coef_gauss_j_mu_1_erf(i_fit)
int_fit = NAI_pol_mult_erf_ao_with1s(i, j, expo_fit, r, 1.d+9, r)
tmp += coef_fit * int_fit
enddo
! --- --- ---
! i_1s > 1
! --- --- ---
do i_1s = 2, List_comb_thr_b3_size(j,i)
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
@ -469,9 +514,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
dist = (B_center(1) - r(1)) * (B_center(1) - r(1)) &
+ (B_center(2) - r(2)) * (B_center(2) - r(2)) &
+ (B_center(3) - r(3)) * (B_center(3) - r(3))
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_1_erf(i_fit)
call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
if(factor_ij_1s*dabs(coef*int_j1b)*dsqpi_3_2*beta_ij**(-1.5d0).lt.1.d-15)cycle

79
src/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f
View File

@ -192,9 +192,11 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
double precision :: coef, beta, B_center(3)
double precision :: tmp
double precision :: wall0, wall1
double precision :: beta_ij_u, factor_ij_1s_u, center_ij_1s_u(3), coeftot
double precision :: sigma_ij, dist_ij_ipoint, dsqpi_3_2, int_j1b
double precision, external :: overlap_gauss_r12_ao
double precision, external :: overlap_gauss_r12_ao_with1s
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2,int_j1b
print*, ' providing v_ij_u_cst_mu_j1b_test ...'
@ -208,15 +210,14 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP beta_ij_u, factor_ij_1s_u, center_ij_1s_u, &
!$OMP coef_fit, expo_fit, int_fit, tmp,coeftot,int_j1b) &
!$OMP SHARED (n_points_final_grid, ao_num, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP coef_fit, expo_fit, int_fit, tmp,coeftot,int_j1b) &
!$OMP SHARED (n_points_final_grid, ao_num, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size, &
!$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_j1b_test,ao_abs_comb_b2_j1b, &
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size, &
!$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_j1b_test,ao_abs_comb_b2_j1b, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2)
!$OMP DO
!do ipoint = 1, 10
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
@ -227,8 +228,26 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle
tmp = 0.d0
do i_1s = 1, List_comb_thr_b2_size(j,i)
! --- --- ---
! i_1s = 1
! --- --- ---
int_j1b = ao_abs_comb_b2_j1b(1,j,i)
if(dabs(int_j1b).lt.1.d-10) cycle
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_x(i_fit)
coef_fit = coef_gauss_j_mu_x(i_fit)
if(ao_overlap_abs_grid(j,i).lt.1.d-15) cycle
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += coef_fit * int_fit
enddo
! --- --- ---
! i_1s > 1
! --- --- ---
do i_1s = 2, List_comb_thr_b2_size(j,i)
coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
@ -236,18 +255,14 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_x(i_fit)
coef_fit = coef_gauss_j_mu_x(i_fit)
coeftot = coef * coef_fit
if(dabs(coeftot).lt.1.d-15)cycle
double precision :: beta_ij_u, factor_ij_1s_u, center_ij_1s_u(3),coeftot
call gaussian_product(beta,B_center,expo_fit,r,factor_ij_1s_u,beta_ij_u,center_ij_1s_u)
if(factor_ij_1s_u*ao_overlap_abs_grid(j,i).lt.1.d-15)cycle
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit
enddo
enddo
@ -288,9 +303,12 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
double precision :: coef, beta, B_center(3)
double precision :: tmp
double precision :: wall0, wall1
double precision :: beta_ij_u, factor_ij_1s_u, center_ij_1s_u(3), coeftot
double precision :: sigma_ij, dist_ij_ipoint, dsqpi_3_2, int_j1b
double precision, external :: overlap_gauss_r12_ao
double precision, external :: overlap_gauss_r12_ao_with1s
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2,int_j1b
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points j1b_pen
@ -299,17 +317,16 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
v_ij_u_cst_mu_j1b_ng_1_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, &
!$OMP beta_ij_u, factor_ij_1s_u, center_ij_1s_u, &
!$OMP coef_fit, expo_fit, int_fit, tmp,coeftot,int_j1b) &
!$OMP SHARED (n_points_final_grid, ao_num, &
!$OMP final_grid_points, expo_good_j_mu_1gauss,coef_good_j_mu_1gauss, &
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size, &
!$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_j1b_ng_1_test,ao_abs_comb_b2_j1b, &
!$OMP coef_fit, expo_fit, int_fit, tmp,coeftot,int_j1b) &
!$OMP SHARED (n_points_final_grid, ao_num, &
!$OMP final_grid_points, expo_good_j_mu_1gauss,coef_good_j_mu_1gauss, &
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size, &
!$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_j1b_ng_1_test,ao_abs_comb_b2_j1b, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2)
!$OMP DO
!do ipoint = 1, 10
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
@ -320,8 +337,22 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle
tmp = 0.d0
do i_1s = 1, List_comb_thr_b2_size(j,i)
! --- --- ---
! i_1s = 1
! --- --- ---
int_j1b = ao_abs_comb_b2_j1b(1,j,i)
if(dabs(int_j1b).lt.1.d-10) cycle
expo_fit = expo_good_j_mu_1gauss
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += int_fit
! --- --- ---
! i_1s > 1
! --- --- ---
do i_1s = 2, List_comb_thr_b2_size(j,i)
coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
@ -329,18 +360,14 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
! do i_fit = 1, ng_fit_jast
expo_fit = expo_good_j_mu_1gauss
coef_fit = 1.d0
coeftot = coef * coef_fit
if(dabs(coeftot).lt.1.d-15)cycle
double precision :: beta_ij_u, factor_ij_1s_u, center_ij_1s_u(3),coeftot
call gaussian_product(beta,B_center,expo_fit,r,factor_ij_1s_u,beta_ij_u,center_ij_1s_u)
if(factor_ij_1s_u*ao_overlap_abs_grid(j,i).lt.1.d-15)cycle
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit
! enddo
enddo

20
src/ao_many_one_e_ints/listj1b.irp.f
View File

@ -102,11 +102,11 @@ END_PROVIDER
List_all_comb_b2_coef(i) = (-1.d0)**dble(phase) * dexp(-List_all_comb_b2_coef(i))
enddo
print *, ' coeff, expo & cent of list b2'
do i = 1, List_all_comb_b2_size
print*, i, List_all_comb_b2_coef(i), List_all_comb_b2_expo(i)
print*, List_all_comb_b2_cent(1,i), List_all_comb_b2_cent(2,i), List_all_comb_b2_cent(3,i)
enddo
!print *, ' coeff, expo & cent of list b2'
!do i = 1, List_all_comb_b2_size
! print*, i, List_all_comb_b2_coef(i), List_all_comb_b2_expo(i)
! print*, List_all_comb_b2_cent(1,i), List_all_comb_b2_cent(2,i), List_all_comb_b2_cent(3,i)
!enddo
END_PROVIDER
@ -225,11 +225,11 @@ END_PROVIDER
List_all_comb_b3_coef(i) = (-1.d0)**dble(phase) * facto * dexp(-List_all_comb_b3_coef(i))
enddo
print *, ' coeff, expo & cent of list b3'
do i = 1, List_all_comb_b3_size
print*, i, List_all_comb_b3_coef(i), List_all_comb_b3_expo(i)
print*, List_all_comb_b3_cent(1,i), List_all_comb_b3_cent(2,i), List_all_comb_b3_cent(3,i)
enddo
!print *, ' coeff, expo & cent of list b3'
!do i = 1, List_all_comb_b3_size
! print*, i, List_all_comb_b3_coef(i), List_all_comb_b3_expo(i)
! print*, List_all_comb_b3_cent(1,i), List_all_comb_b3_cent(2,i), List_all_comb_b3_cent(3,i)
!enddo
END_PROVIDER

21
src/bi_ort_ints/total_twoe_pot.irp.f
View File

@ -1,4 +1,25 @@
! ---
BEGIN_PROVIDER [double precision, ao_two_e_vartc_tot, (ao_num, ao_num, ao_num, ao_num) ]
integer :: i, j, k, l
provide j1b_type
provide mo_r_coef mo_l_coef
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
ao_two_e_vartc_tot(k,i,l,j) = ao_vartc_int_chemist(k,i,l,j)
enddo
enddo
enddo
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_num) ]

139
src/non_h_ints_mu/grad_squared.irp.f
View File

@ -299,7 +299,6 @@ BEGIN_PROVIDER [ double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_
END_PROVIDER
! ---
! ---
BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num, n_points_final_grid) ]
@ -364,70 +363,100 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
integer :: ipoint, i, j, k, l
double precision :: weight1, ao_ik_r, ao_i_r
double precision :: time0, time1
double precision, allocatable :: ac_mat(:,:,:,:), b_mat(:,:,:), tmp(:,:,:)
double precision, allocatable :: b_mat(:,:,:), tmp(:,:,:)
print*, ' providing tc_grad_square_ao ...'
call wall_time(time0)
allocate(ac_mat(ao_num,ao_num,ao_num,ao_num), b_mat(n_points_final_grid,ao_num,ao_num), tmp(ao_num,ao_num,n_points_final_grid))
if(read_tc_integ) then
b_mat = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
b_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
tmp = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (j, l, ipoint) &
!$OMP SHARED (tmp, ao_num, n_points_final_grid, u12sq_j1bsq, u12_grad1_u12_j1b_grad1_j1b, grad12_j12)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do l = 1, ao_num
tmp(l,j,ipoint) = u12sq_j1bsq(l,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b(l,j,ipoint) + 0.5d0 * grad12_j12(l,j,ipoint)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
ac_mat = 0.d0
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
, 1.d0, ac_mat, ao_num*ao_num)
deallocate(tmp, b_mat)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l) &
!$OMP SHARED (ac_mat, tc_grad_square_ao, ao_num)
!$OMP DO SCHEDULE (static)
do j = 1, ao_num
do l = 1, ao_num
open(unit=11, form="unformatted", file='tc_grad_square_ao', action="read")
do i = 1, ao_num
do k = 1, ao_num
tc_grad_square_ao(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
read(11) tc_grad_square_ao(l,k,j,i)
enddo
enddo
enddo
enddo
close(11)
else
allocate(b_mat(n_points_final_grid,ao_num,ao_num), tmp(ao_num,ao_num,n_points_final_grid))
b_mat = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
b_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP END DO
!$OMP END PARALLEL
tmp = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (j, l, ipoint) &
!$OMP SHARED (tmp, ao_num, n_points_final_grid, u12sq_j1bsq, u12_grad1_u12_j1b_grad1_j1b, grad12_j12)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do l = 1, ao_num
tmp(l,j,ipoint) = u12sq_j1bsq(l,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b(l,j,ipoint) + 0.5d0 * grad12_j12(l,j,ipoint)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
tc_grad_square_ao = 0.d0
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
, 1.d0, tc_grad_square_ao, ao_num*ao_num)
deallocate(tmp, b_mat)
call sum_A_At(tc_grad_square_ao(1,1,1,1), ao_num*ao_num)
!!$OMP PARALLEL &
!!$OMP DEFAULT (NONE) &
!!$OMP PRIVATE (i, j, k, l) &
!!$OMP SHARED (ac_mat, tc_grad_square_ao, ao_num)
!!$OMP DO SCHEDULE (static)
! do j = 1, ao_num
! do l = 1, ao_num
! do i = 1, ao_num
! do k = 1, ao_num
! tc_grad_square_ao(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
! enddo
! enddo
! enddo
! enddo
!!$OMP END DO
!!$OMP END PARALLEL
endif
deallocate(ac_mat)
if(write_tc_integ) then
open(unit=11, form="unformatted", file='tc_grad_square_ao', action="write")
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
write(11) tc_grad_square_ao(l,k,j,i)
enddo
enddo
enddo
enddo
close(11)
endif
call wall_time(time1)
print*, ' Wall time for tc_grad_square_ao = ', time1 - time0

174
src/non_h_ints_mu/grad_squared_manu.irp.f
View File

@ -11,11 +11,177 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
integer :: ipoint, i, j, k, l
double precision :: weight1, ao_ik_r, ao_i_r,contrib,contrib2
double precision :: time0, time1
double precision, allocatable :: ac_mat(:,:,:,:), b_mat(:,:,:), tmp(:,:,:)
double precision, allocatable :: b_mat(:,:,:), tmp(:,:,:)
print*, ' providing tc_grad_square_ao_test ...'
call wall_time(time0)
if(read_tc_integ) then
open(unit=11, form="unformatted", file='tc_grad_square_ao_test', action="read")
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
read(11) tc_grad_square_ao_test(l,k,j,i)
enddo
enddo
enddo
enddo
close(11)
else
provide u12sq_j1bsq_test u12_grad1_u12_j1b_grad1_j1b_test grad12_j12_test
allocate(b_mat(n_points_final_grid,ao_num,ao_num), tmp(ao_num,ao_num,n_points_final_grid))
b_mat = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
b_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
tmp = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (j, l, ipoint) &
!$OMP SHARED (tmp, ao_num, n_points_final_grid, u12sq_j1bsq_test, u12_grad1_u12_j1b_grad1_j1b_test, grad12_j12_test)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do l = 1, ao_num
tmp(l,j,ipoint) = u12sq_j1bsq_test(l,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b_test(l,j,ipoint) + 0.5d0 * grad12_j12_test(l,j,ipoint)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
tc_grad_square_ao_test = 0.d0
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
, 1.d0, tc_grad_square_ao_test, ao_num*ao_num)
deallocate(tmp, b_mat)
call sum_A_At(tc_grad_square_ao_test(1,1,1,1), ao_num*ao_num)
!do i = 1, ao_num
! do j = 1, ao_num
! do k = i, ao_num
! do l = max(j,k), ao_num
! tc_grad_square_ao_test(i,j,k,l) = 0.5d0 * (tc_grad_square_ao_test(i,j,k,l) + tc_grad_square_ao_test(k,l,i,j))
! tc_grad_square_ao_test(k,l,i,j) = tc_grad_square_ao_test(i,j,k,l)
! end do
! !if (j.eq.k) then
! ! do l = j+1, ao_num
! ! tc_grad_square_ao_test(i,j,k,l) = 0.5d0 * (tc_grad_square_ao_test(i,j,k,l) + tc_grad_square_ao_test(k,l,i,j))
! ! tc_grad_square_ao_test(k,l,i,j) = tc_grad_square_ao_test(i,j,k,l)
! ! end do
! !else
! ! do l = j, ao_num
! ! tc_grad_square_ao_test(i,j,k,l) = 0.5d0 * (tc_grad_square_ao_test(i,j,k,l) + tc_grad_square_ao_test(k,l,i,j))
! ! tc_grad_square_ao_test(k,l,i,j) = tc_grad_square_ao_test(i,j,k,l)
! ! enddo
! !endif
! enddo
! enddo
!enddo
!tc_grad_square_ao_test = 2.d0 * tc_grad_square_ao_test
! !$OMP PARALLEL &
! !$OMP DEFAULT (NONE) &
! !$OMP PRIVATE (i, j, k, l) &
! !$OMP SHARED (tc_grad_square_ao_test, ao_num)
! !$OMP DO SCHEDULE (static)
! integer :: ii
! ii = 0
! do j = 1, ao_num
! do l = 1, ao_num
! do i = 1, ao_num
! do k = 1, ao_num
! if((i.lt.j) .and. (k.lt.l)) cycle
! ii = ii + 1
! tc_grad_square_ao_test(k,i,l,j) = tc_grad_square_ao_test(k,i,l,j) + tc_grad_square_ao_test(l,j,k,i)
! enddo
! enddo
! enddo
! enddo
! print *, ' ii =', ii
! !$OMP END DO
! !$OMP END PARALLEL
! !$OMP PARALLEL &
! !$OMP DEFAULT (NONE) &
! !$OMP PRIVATE (i, j, k, l) &
! !$OMP SHARED (tc_grad_square_ao_test, ao_num)
! !$OMP DO SCHEDULE (static)
! do j = 1, ao_num
! do l = 1, ao_num
! do i = 1, j-1
! do k = 1, l-1
! ii = ii + 1
! tc_grad_square_ao_test(k,i,l,j) = tc_grad_square_ao_test(l,j,k,i)
! enddo
! enddo
! enddo
! enddo
! print *, ' ii =', ii
! print *, ao_num * ao_num * ao_num * ao_num
! !$OMP END DO
! !$OMP END PARALLEL
endif
if(write_tc_integ) then
open(unit=11, form="unformatted", file='tc_grad_square_ao_test', action="write")
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
write(11) tc_grad_square_ao_test(l,k,j,i)
enddo
enddo
enddo
enddo
close(11)
endif
call wall_time(time1)
print*, ' Wall time for tc_grad_square_ao_test = ', time1 - time0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_grad_square_ao_test_ref, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_DOC
!
! tc_grad_square_ao_test_ref(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_1 u(r1,r2)|^2 | ij>
!
END_DOC
implicit none
integer :: ipoint, i, j, k, l
double precision :: weight1, ao_ik_r, ao_i_r,contrib,contrib2
double precision :: time0, time1
double precision, allocatable :: ac_mat(:,:,:,:), b_mat(:,:,:), tmp(:,:,:)
print*, ' providing tc_grad_square_ao_test_ref ...'
call wall_time(time0)
provide u12sq_j1bsq_test u12_grad1_u12_j1b_grad1_j1b_test grad12_j12_test
allocate(ac_mat(ao_num,ao_num,ao_num,ao_num), b_mat(n_points_final_grid,ao_num,ao_num), tmp(ao_num,ao_num,n_points_final_grid))
@ -61,13 +227,13 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l) &
!$OMP SHARED (ac_mat, tc_grad_square_ao_test, ao_num)
!$OMP SHARED (ac_mat, tc_grad_square_ao_test_ref, ao_num)
!$OMP DO SCHEDULE (static)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
tc_grad_square_ao_test(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
tc_grad_square_ao_test_ref(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
enddo
enddo
enddo
@ -78,7 +244,7 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
deallocate(ac_mat)
call wall_time(time1)
print*, ' Wall time for tc_grad_square_ao_test = ', time1 - time0
print*, ' Wall time for tc_grad_square_ao_test_ref = ', time1 - time0
END_PROVIDER

222
src/non_h_ints_mu/new_grad_tc.irp.f
View File

@ -25,7 +25,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_
END_DOC
implicit none
integer :: ipoint, i, j
integer :: ipoint, i, j, m
double precision :: time0, time1
double precision :: x, y, z, tmp_x, tmp_y, tmp_z, tmp0, tmp1, tmp2
@ -33,54 +33,76 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_
call wall_time(time0)
PROVIDE j1b_type
if(j1b_type .eq. 3) then
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)
if(read_tc_integ) then
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)
tmp2 = v_ij_u_cst_mu_j1b(i,j,ipoint)
int2_grad1_u12_ao(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,1) - tmp2 * tmp_x
int2_grad1_u12_ao(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,2) - tmp2 * tmp_y
int2_grad1_u12_ao(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,3) - tmp2 * tmp_z
open(unit=11, form="unformatted", file='int2_grad1_u12_ao', action="read")
do m = 1, 3
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
read(11) int2_grad1_u12_ao(i,j,ipoint,m)
enddo
enddo
enddo
enddo
enddo
close(11)
else
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)
do j = 1, ao_num
do i = 1, ao_num
tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
int2_grad1_u12_ao(i,j,ipoint,1) = tmp1 * x - x_v_ij_erf_rk_cst_mu_transp_bis(ipoint,i,j,1)
int2_grad1_u12_ao(i,j,ipoint,2) = tmp1 * y - x_v_ij_erf_rk_cst_mu_transp_bis(ipoint,i,j,2)
int2_grad1_u12_ao(i,j,ipoint,3) = tmp1 * z - x_v_ij_erf_rk_cst_mu_transp_bis(ipoint,i,j,3)
if(j1b_type .eq. 3) then
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)
do j = 1, ao_num
do i = 1, ao_num
tmp1 = tmp0 * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint)
tmp2 = v_ij_u_cst_mu_j1b(i,j,ipoint)
int2_grad1_u12_ao(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,1) - tmp2 * tmp_x
int2_grad1_u12_ao(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,2) - tmp2 * tmp_y
int2_grad1_u12_ao(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,3) - tmp2 * tmp_z
enddo
enddo
enddo
enddo
else
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)
do j = 1, ao_num
do i = 1, ao_num
tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
int2_grad1_u12_ao *= 0.5d0
int2_grad1_u12_ao(i,j,ipoint,1) = tmp1 * x - x_v_ij_erf_rk_cst_mu_transp_bis(ipoint,i,j,1)
int2_grad1_u12_ao(i,j,ipoint,2) = tmp1 * y - x_v_ij_erf_rk_cst_mu_transp_bis(ipoint,i,j,2)
int2_grad1_u12_ao(i,j,ipoint,3) = tmp1 * z - x_v_ij_erf_rk_cst_mu_transp_bis(ipoint,i,j,3)
enddo
enddo
enddo
int2_grad1_u12_ao *= 0.5d0
endif
endif
if(write_tc_integ) then
open(unit=11, form="unformatted", file='int2_grad1_u12_ao', action="write")
do m = 1, 3
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
write(11) int2_grad1_u12_ao(i,j,ipoint,m)
enddo
enddo
enddo
enddo
close(11)
endif
call wall_time(time1)
print*, ' Wall time for int2_grad1_u12_ao = ', time1 - time0
@ -290,65 +312,95 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
integer :: ipoint, i, j, k, l, m
double precision :: weight1, ao_k_r, ao_i_r
double precision :: time0, time1
double precision, allocatable :: ac_mat(:,:,:,:), b_mat(:,:,:,:)
double precision, allocatable :: b_mat(:,:,:,:)
print*, ' providing tc_grad_and_lapl_ao ...'
call wall_time(time0)
allocate(b_mat(n_points_final_grid,ao_num,ao_num,3), ac_mat(ao_num,ao_num,ao_num,ao_num))
if(read_tc_integ) then
b_mat = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, b_mat, &
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
ao_i_r = aos_in_r_array_transp(ipoint,i)
ao_k_r = aos_in_r_array_transp(ipoint,k)
b_mat(ipoint,k,i,1) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1))
b_mat(ipoint,k,i,2) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2))
b_mat(ipoint,k,i,3) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3))
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
ac_mat = 0.d0
do m = 1, 3
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, b_mat(1,1,1,m), n_points_final_grid &
, 1.d0, ac_mat, ao_num*ao_num)
enddo
deallocate(b_mat)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l) &
!$OMP SHARED (ac_mat, tc_grad_and_lapl_ao, ao_num)
!$OMP DO SCHEDULE (static)
do j = 1, ao_num
do l = 1, ao_num
open(unit=11, form="unformatted", file='tc_grad_and_lapl_ao', action="read")
do i = 1, ao_num
do k = 1, ao_num
tc_grad_and_lapl_ao(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
!tc_grad_and_lapl_ao(k,i,l,j) = ac_mat(k,i,l,j)
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
read(11) tc_grad_and_lapl_ao(l,k,j,i)
enddo
enddo
enddo
enddo
close(11)
else
allocate(b_mat(n_points_final_grid,ao_num,ao_num,3))
b_mat = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, b_mat, &
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
ao_i_r = aos_in_r_array_transp(ipoint,i)
ao_k_r = aos_in_r_array_transp(ipoint,k)
b_mat(ipoint,k,i,1) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1))
b_mat(ipoint,k,i,2) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2))
b_mat(ipoint,k,i,3) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3))
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP END DO
!$OMP END PARALLEL
tc_grad_and_lapl_ao = 0.d0
do m = 1, 3
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, b_mat(1,1,1,m), n_points_final_grid &
, 1.d0, tc_grad_and_lapl_ao, ao_num*ao_num)
enddo
deallocate(b_mat)
call sum_A_At(tc_grad_and_lapl_ao(1,1,1,1), ao_num*ao_num)
! !$OMP PARALLEL &
! !$OMP DEFAULT (NONE) &
! !$OMP PRIVATE (i, j, k, l) &
! !$OMP SHARED (ac_mat, tc_grad_and_lapl_ao, ao_num)
! !$OMP DO SCHEDULE (static)
! do j = 1, ao_num
! do l = 1, ao_num
! do i = 1, ao_num
! do k = 1, ao_num
! tc_grad_and_lapl_ao(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
! enddo
! enddo
! enddo
! enddo
! !$OMP END DO
! !$OMP END PARALLEL
deallocate(ac_mat)
endif
if(write_tc_integ) then
open(unit=11, form="unformatted", file='tc_grad_and_lapl_ao', action="write")
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
write(11) tc_grad_and_lapl_ao(l,k,j,i)
enddo
enddo
enddo
enddo
close(11)
endif
call wall_time(time1)
print*, ' Wall time for tc_grad_and_lapl_ao = ', time1 - time0

227
src/non_h_ints_mu/new_grad_tc_manu.irp.f
View File

@ -24,7 +24,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (ao_num, ao_num, n_po
END_DOC
implicit none
integer :: ipoint, i, j
integer :: ipoint, i, j, m
double precision :: time0, time1
double precision :: x, y, z, tmp_x, tmp_y, tmp_z, tmp0, tmp1, tmp2
@ -32,52 +32,73 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (ao_num, ao_num, n_po
call wall_time(time0)
PROVIDE j1b_type
if(j1b_type .eq. 3) then
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)
if(read_tc_integ) then
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_test(i,j,ipoint)
tmp2 = v_ij_u_cst_mu_j1b_test(i,j,ipoint)
int2_grad1_u12_ao_test(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,1) - tmp2 * tmp_x
int2_grad1_u12_ao_test(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,2) - tmp2 * tmp_y
int2_grad1_u12_ao_test(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,3) - tmp2 * tmp_z
open(unit=11, form="unformatted", file='int2_grad1_u12_ao_test', action="read")
do m = 1, 3
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
read(11) int2_grad1_u12_ao_test(i,j,ipoint,m)
enddo
enddo
enddo
enddo
enddo
close(11)
else
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)
do j = 1, ao_num
do i = 1, ao_num
tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
int2_grad1_u12_ao_test(i,j,ipoint,1) = tmp1 * x - x_v_ij_erf_rk_cst_mu_tmp(i,j,ipoint,1)
int2_grad1_u12_ao_test(i,j,ipoint,2) = tmp1 * y - x_v_ij_erf_rk_cst_mu_tmp(i,j,ipoint,2)
int2_grad1_u12_ao_test(i,j,ipoint,3) = tmp1 * z - x_v_ij_erf_rk_cst_mu_tmp(i,j,ipoint,3)
if(j1b_type .eq. 3) then
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)
do j = 1, ao_num
do i = 1, ao_num
tmp1 = tmp0 * v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint)
tmp2 = v_ij_u_cst_mu_j1b_test(i,j,ipoint)
int2_grad1_u12_ao_test(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,1) - tmp2 * tmp_x
int2_grad1_u12_ao_test(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,2) - tmp2 * tmp_y
int2_grad1_u12_ao_test(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,3) - tmp2 * tmp_z
enddo
enddo
enddo
enddo
else
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)
do j = 1, ao_num
do i = 1, ao_num
tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
int2_grad1_u12_ao_test(i,j,ipoint,1) = tmp1 * x - x_v_ij_erf_rk_cst_mu_tmp(i,j,ipoint,1)
int2_grad1_u12_ao_test(i,j,ipoint,2) = tmp1 * y - x_v_ij_erf_rk_cst_mu_tmp(i,j,ipoint,2)
int2_grad1_u12_ao_test(i,j,ipoint,3) = tmp1 * z - x_v_ij_erf_rk_cst_mu_tmp(i,j,ipoint,3)
enddo
enddo
enddo
int2_grad1_u12_ao_test *= 0.5d0
endif
int2_grad1_u12_ao_test *= 0.5d0
endif
if(write_tc_integ) then
open(unit=11, form="unformatted", file='int2_grad1_u12_ao_test', action="write")
do m = 1, 3
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
write(11) int2_grad1_u12_ao_test(i,j,ipoint,m)
enddo
enddo
enddo
enddo
close(11)
endif
call wall_time(time1)
@ -109,61 +130,93 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_
print*, ' providing tc_grad_and_lapl_ao_test ...'
call wall_time(time0)
provide int2_grad1_u12_ao_test
allocate(b_mat(n_points_final_grid,ao_num,ao_num,3), ac_mat(ao_num,ao_num,ao_num,ao_num))
b_mat = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, b_mat, &
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
ao_i_r = aos_in_r_array_transp(ipoint,i)
ao_k_r = aos_in_r_array_transp(ipoint,k)
b_mat(ipoint,k,i,1) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1))
b_mat(ipoint,k,i,2) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2))
b_mat(ipoint,k,i,3) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3))
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
ac_mat = 0.d0
do m = 1, 3
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, int2_grad1_u12_ao_test(1,1,1,m), ao_num*ao_num, b_mat(1,1,1,m), n_points_final_grid &
, 1.d0, ac_mat, ao_num*ao_num)
enddo
deallocate(b_mat)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l) &
!$OMP SHARED (ac_mat, tc_grad_and_lapl_ao_test, ao_num)
!$OMP DO SCHEDULE (static)
do j = 1, ao_num
do l = 1, ao_num
if(read_tc_integ) then
open(unit=11, form="unformatted", file='tc_grad_and_lapl_ao_test', action="read")
do i = 1, ao_num
do k = 1, ao_num
tc_grad_and_lapl_ao_test(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
read(11) tc_grad_and_lapl_ao_test(l,k,j,i)
enddo
enddo
enddo
enddo
close(11)
else
provide int2_grad1_u12_ao_test
allocate(b_mat(n_points_final_grid,ao_num,ao_num,3), ac_mat(ao_num,ao_num,ao_num,ao_num))
b_mat = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, b_mat, &
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
ao_i_r = aos_in_r_array_transp(ipoint,i)
ao_k_r = aos_in_r_array_transp(ipoint,k)
b_mat(ipoint,k,i,1) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1))
b_mat(ipoint,k,i,2) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2))
b_mat(ipoint,k,i,3) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3))
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP END DO
!$OMP END PARALLEL
ac_mat = 0.d0
do m = 1, 3
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, int2_grad1_u12_ao_test(1,1,1,m), ao_num*ao_num, b_mat(1,1,1,m), n_points_final_grid &
, 1.d0, ac_mat, ao_num*ao_num)
enddo
deallocate(b_mat)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l) &
!$OMP SHARED (ac_mat, tc_grad_and_lapl_ao_test, ao_num)
!$OMP DO SCHEDULE (static)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
tc_grad_and_lapl_ao_test(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(ac_mat)
deallocate(ac_mat)
endif
if(write_tc_integ) then
open(unit=11, form="unformatted", file='tc_grad_and_lapl_ao_test', action="write")
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
write(11) tc_grad_and_lapl_ao_test(l,k,j,i)
enddo
enddo
enddo
enddo
close(11)
endif
call wall_time(time1)
print*, ' Wall time for tc_grad_and_lapl_ao_test = ', time1 - time0

58
src/non_h_ints_mu/total_tc_int.irp.f
View File

@ -1,6 +1,44 @@
! ---
BEGIN_PROVIDER [double precision, ao_vartc_int_chemist, (ao_num, ao_num, ao_num, ao_num)]
implicit none
integer :: i, j, k, l
double precision :: wall1, wall0
print *, ' providing ao_vartc_int_chemist ...'
call wall_time(wall0)
if(test_cycle_tc) then
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
ao_vartc_int_chemist(k,i,l,j) = tc_grad_square_ao_test(k,i,l,j) + ao_two_e_coul(k,i,l,j)
enddo
enddo
enddo
enddo
else
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
ao_vartc_int_chemist(k,i,l,j) = tc_grad_square_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j)
enddo
enddo
enddo
enddo
endif
call wall_time(wall1)
print *, ' wall time for ao_vartc_int_chemist ', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, ao_tc_int_chemist, (ao_num, ao_num, ao_num, ao_num)]
implicit none
@ -11,17 +49,17 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist, (ao_num, ao_num, ao_num, ao
call wall_time(wall0)
if(test_cycle_tc)then
ao_tc_int_chemist = ao_tc_int_chemist_test
ao_tc_int_chemist = ao_tc_int_chemist_test
else
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
ao_tc_int_chemist(k,i,l,j) = tc_grad_square_ao(k,i,l,j) + tc_grad_and_lapl_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j)
enddo
enddo
enddo
enddo
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
ao_tc_int_chemist(k,i,l,j) = tc_grad_square_ao(k,i,l,j) + tc_grad_and_lapl_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j)
enddo
enddo
enddo
enddo
endif
call wall_time(wall1)

56
src/tc_keywords/EZFIO.cfg
View File

@ -86,7 +86,7 @@ default: False
type: Threshold
doc: Threshold on the convergence of the Hartree Fock energy.
interface: ezfio,provider,ocaml
default: 1.e-12
default: 1.e-10
[n_it_tcscf_max]
type: Strictly_positive_int
@ -94,6 +94,12 @@ doc: Maximum number of SCF iterations
interface: ezfio,provider,ocaml
default: 100
[selection_tc]
type: integer
doc: if +1: only positive is selected, -1: only negative is selected, :0 both positive and negative
interface: ezfio,provider,ocaml
default: 0
[j1b_pen]
type: double precision
doc: exponents of the 1-body Jastrow
@ -130,12 +136,30 @@ doc: nb of Gaussians used to fit Jastrow fcts
interface: ezfio,provider,ocaml
default: 20
[max_dim_diis_tcscf]
type: integer
doc: Maximum size of the DIIS extrapolation procedure
interface: ezfio,provider,ocaml
default: 15
[level_shift_tcscf]
type: Positive_float
doc: Energy shift on the virtual MOs to improve TCSCF convergence
interface: ezfio,provider,ocaml
default: 0.
[tcscf_algorithm]
type: character*(32)
doc: Type of TCSCF algorithm used. Possible choices are [Simple | DIIS]
interface: ezfio,provider,ocaml
default: Simple
[im_thresh_tcscf]
type: Threshold
doc: Thresholds on the Imag part of energy
interface: ezfio,provider,ocaml
default: 1.e-7
[test_cycle_tc]
type: logical
doc: If |true|, the integrals of the three-body jastrow are computed with cycles
@ -154,29 +178,23 @@ doc: Threshold to determine if non-diagonal elements of L.T x R are close enouph
interface: ezfio,provider,ocaml
default: 1.e-6
[max_dim_diis_tcscf]
type: integer
doc: Maximum size of the DIIS extrapolation procedure
[var_tc]
type: logical
doc: If |true|, use VAR-TC
interface: ezfio,provider,ocaml
default: 15
default: False
[threshold_diis_tcscf]
type: Threshold
doc: Threshold on the convergence of the DIIS error vector during a TCSCF calculation. If 0. is chosen, the square root of thresh_tcscf will be used.
[read_tc_integ]
type: logical
doc: If |true|, read integrals: int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao
interface: ezfio,provider,ocaml
default: 0.
default: False
[level_shift_tcscf]
type: Positive_float
doc: Energy shift on the virtual MOs to improve TCSCF convergence
[write_tc_integ]
type: logical
doc: If |true|, write integrals: int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao
interface: ezfio,provider,ocaml
default: 0.
[im_thresh_tcscf]
type: Threshold
doc: Thresholds on the Imag part of energy
interface: ezfio,provider,ocaml
default: 1.e-7
default: False
[debug_tc_pt2]
type: integer

96
src/tc_scf/diago_vartcfock.irp.f Normal file
View File

@ -0,0 +1,96 @@
! ---
BEGIN_PROVIDER [ double precision, fock_vartc_eigvec_mo, (mo_num, mo_num)]
implicit none
integer :: i, j
integer :: liwork, lwork, n, info
integer, allocatable :: iwork(:)
double precision, allocatable :: work(:), F(:,:), F_save(:,:)
double precision, allocatable :: diag(:)
PROVIDE mo_r_coef
PROVIDE Fock_matrix_vartc_mo_tot
allocate( F(mo_num,mo_num), F_save(mo_num,mo_num) )
allocate (diag(mo_num) )
do j = 1, mo_num
do i = 1, mo_num
F(i,j) = Fock_matrix_vartc_mo_tot(i,j)
enddo
enddo
! Insert level shift here
do i = elec_beta_num+1, elec_alpha_num
F(i,i) += 0.5d0 * level_shift_tcscf
enddo
do i = elec_alpha_num+1, mo_num
F(i,i) += level_shift_tcscf
enddo
n = mo_num
lwork = 1+6*n + 2*n*n
liwork = 3 + 5*n
allocate(work(lwork))
allocate(iwork(liwork) )
lwork = -1
liwork = -1
F_save = F
call dsyevd('V', 'U', mo_num, F, size(F, 1), diag, work, lwork, iwork, liwork, info)
if (info /= 0) then
print *, irp_here//' DSYEVD failed : ', info
stop 1
endif
lwork = int(work(1))
liwork = iwork(1)
deallocate(iwork)
deallocate(work)
allocate(work(lwork))
allocate(iwork(liwork) )
call dsyevd('V', 'U', mo_num, F, size(F, 1), diag, work, lwork, iwork, liwork, info)
deallocate(iwork)
if (info /= 0) then
F = F_save
call dsyev('V', 'L', mo_num, F, size(F, 1), diag, work, lwork, info)
if (info /= 0) then
print *, irp_here//' DSYEV failed : ', info
stop 1
endif
endif
do i = 1, mo_num
do j = 1, mo_num
fock_vartc_eigvec_mo(j,i) = F(j,i)
enddo
enddo
deallocate(work, F, F_save, diag)
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, fock_vartc_eigvec_ao, (ao_num, mo_num)]
implicit none
PROVIDE mo_r_coef
call dgemm( 'N', 'N', ao_num, mo_num, mo_num, 1.d0 &
, mo_r_coef, size(mo_r_coef, 1), fock_vartc_eigvec_mo, size(fock_vartc_eigvec_mo, 1) &
, 0.d0, fock_vartc_eigvec_ao, size(fock_vartc_eigvec_ao, 1))
END_PROVIDER
! ---

40
src/tc_scf/diis_tcscf.irp.f
View File

@ -1,17 +1,3 @@
! ---
BEGIN_PROVIDER [ double precision, threshold_DIIS_nonzero_TCSCF ]
implicit none
if(threshold_DIIS_TCSCF == 0.d0) then
threshold_DIIS_nonzero_TCSCF = dsqrt(thresh_tcscf)
else
threshold_DIIS_nonzero_TCSCF = threshold_DIIS_TCSCF
endif
ASSERT(threshold_DIIS_nonzero_TCSCF >= 0.d0)
END_PROVIDER
! ---
@ -100,13 +86,30 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, FQS_SQF_ao, (ao_num, ao_num)]
implicit none
integer :: i, j
double precision, allocatable :: tmp(:,:)
double precision, allocatable :: F(:,:)
allocate(F(ao_num,ao_num))
if(var_tc) then
do i = 1, ao_num
do j = 1, ao_num
F(j,i) = Fock_matrix_vartc_ao_tot(j,i)
enddo
enddo
else
do i = 1, ao_num
do j = 1, ao_num
F(j,i) = Fock_matrix_tc_ao_tot(j,i)
enddo
enddo
endif
allocate(tmp(ao_num,ao_num))
! F x Q
call dgemm( 'N', 'N', ao_num, ao_num, ao_num, 1.d0 &
, Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1), Q_matrix, size(Q_matrix, 1) &
call dgemm( 'N', 'N', ao_num, ao_num, ao_num, 1.d0 &
, F, size(F, 1), Q_matrix, size(Q_matrix, 1) &
, 0.d0, tmp, size(tmp, 1) )
! F x Q x S
@ -121,11 +124,12 @@ BEGIN_PROVIDER [double precision, FQS_SQF_ao, (ao_num, ao_num)]
, 0.d0, tmp, size(tmp, 1) )
! F x Q x S - S x Q x F
call dgemm( 'N', 'N', ao_num, ao_num, ao_num, -1.d0 &
, tmp, size(tmp, 1), Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1) &
call dgemm( 'N', 'N', ao_num, ao_num, ao_num, -1.d0 &
, tmp, size(tmp, 1), F, size(F, 1) &
, 1.d0, FQS_SQF_ao, size(FQS_SQF_ao, 1) )
deallocate(tmp)
deallocate(F)
END_PROVIDER

48
src/tc_scf/fock_tc.irp.f
View File

@ -18,6 +18,8 @@
double precision :: density, density_a, density_b
double precision :: t0, t1
!print*, ' providing two_e_tc_non_hermit_integral_seq ...'
!call wall_time(t0)
two_e_tc_non_hermit_integral_seq_alpha = 0.d0
two_e_tc_non_hermit_integral_seq_beta = 0.d0
@ -31,6 +33,15 @@
density_b = TCSCF_density_matrix_ao_beta (l,j)
density = density_a + density_b
!! rho(l,j) * < k l| T | i j>
!two_e_tc_non_hermit_integral_seq_alpha(k,i) += density * ao_two_e_tc_tot(l,j,k,i)
!! rho(l,j) * < k l| T | i j>
!two_e_tc_non_hermit_integral_seq_beta (k,i) += density * ao_two_e_tc_tot(l,j,k,i)
!! rho_a(l,j) * < l k| T | i j>
!two_e_tc_non_hermit_integral_seq_alpha(k,i) -= density_a * ao_two_e_tc_tot(k,j,l,i)
!! rho_b(l,j) * < l k| T | i j>
!two_e_tc_non_hermit_integral_seq_beta (k,i) -= density_b * ao_two_e_tc_tot(k,j,l,i)
! rho(l,j) * < k l| T | i j>
two_e_tc_non_hermit_integral_seq_alpha(k,i) += density * ao_two_e_tc_tot(k,i,l,j)
! rho(l,j) * < k l| T | i j>
@ -45,6 +56,8 @@
enddo
enddo
!call wall_time(t1)
!print*, ' wall time for two_e_tc_non_hermit_integral_seq after = ', t1 - t0
END_PROVIDER
@ -67,6 +80,8 @@ END_PROVIDER
double precision :: t0, t1
double precision, allocatable :: tmp_a(:,:), tmp_b(:,:)
!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
@ -112,6 +127,8 @@ END_PROVIDER
deallocate(tmp_a, tmp_b)
!$OMP END PARALLEL
!call wall_time(t1)
!print*, ' wall time for two_e_tc_non_hermit_integral after = ', t1 - t0
END_PROVIDER
@ -156,6 +173,14 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_alpha, (mo_num, mo_num) ]
if(bi_ortho) then
!allocate(tmp(ao_num,ao_num))
!tmp = Fock_matrix_tc_ao_alpha
!if(three_body_h_tc) then
! tmp += fock_3e_uhf_ao_a
!endif
!call ao_to_mo_bi_ortho(tmp, size(tmp, 1), Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1))
!deallocate(tmp)
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) )
if(three_body_h_tc) then
@ -184,6 +209,14 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_beta, (mo_num,mo_num) ]
if(bi_ortho) then
!allocate(tmp(ao_num,ao_num))
!tmp = Fock_matrix_tc_ao_beta
!if(three_body_h_tc) then
! tmp += fock_3e_uhf_ao_b
!endif
!call ao_to_mo_bi_ortho(tmp, size(tmp, 1), Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1))
!deallocate(tmp)
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
@ -216,10 +249,6 @@ END_PROVIDER
do k = elec_beta_num+1, elec_alpha_num
grad_non_hermit_left = max(grad_non_hermit_left , dabs(Fock_matrix_tc_mo_tot(k,i)))
grad_non_hermit_right = max(grad_non_hermit_right, dabs(Fock_matrix_tc_mo_tot(i,k)))
!grad_non_hermit_left += dabs(Fock_matrix_tc_mo_tot(k,i))
!grad_non_hermit_right += dabs(Fock_matrix_tc_mo_tot(i,k))
!grad_non_hermit_left += Fock_matrix_tc_mo_tot(k,i) * Fock_matrix_tc_mo_tot(k,i)
!grad_non_hermit_right += Fock_matrix_tc_mo_tot(i,k) * Fock_matrix_tc_mo_tot(i,k)
enddo
enddo
@ -227,10 +256,6 @@ END_PROVIDER
do k = elec_alpha_num+1, mo_num
grad_non_hermit_left = max(grad_non_hermit_left , dabs(Fock_matrix_tc_mo_tot(k,i)))
grad_non_hermit_right = max(grad_non_hermit_right, dabs(Fock_matrix_tc_mo_tot(i,k)))
!grad_non_hermit_left += dabs(Fock_matrix_tc_mo_tot(k,i))
!grad_non_hermit_right += dabs(Fock_matrix_tc_mo_tot(i,k))
grad_non_hermit_left += Fock_matrix_tc_mo_tot(k,i) * Fock_matrix_tc_mo_tot(k,i)
grad_non_hermit_right += Fock_matrix_tc_mo_tot(i,k) * Fock_matrix_tc_mo_tot(i,k)
enddo
enddo
@ -238,15 +263,10 @@ END_PROVIDER
do k = elec_alpha_num+1, mo_num
grad_non_hermit_left = max(grad_non_hermit_left , dabs(Fock_matrix_tc_mo_tot(k,i)))
grad_non_hermit_right = max(grad_non_hermit_right, dabs(Fock_matrix_tc_mo_tot(i,k)))
!grad_non_hermit_left += dabs(Fock_matrix_tc_mo_tot(k,i))
!grad_non_hermit_right += dabs(Fock_matrix_tc_mo_tot(i,k))
grad_non_hermit_left += Fock_matrix_tc_mo_tot(k,i) * Fock_matrix_tc_mo_tot(k,i)
grad_non_hermit_right += Fock_matrix_tc_mo_tot(i,k) * Fock_matrix_tc_mo_tot(i,k)
enddo
enddo
!grad_non_hermit = dsqrt(grad_non_hermit_left) + dsqrt(grad_non_hermit_right)
grad_non_hermit = grad_non_hermit_left + grad_non_hermit_right
grad_non_hermit = max(grad_non_hermit_left, grad_non_hermit_right)
END_PROVIDER

287
src/tc_scf/fock_vartc.irp.f Normal file
View File

@ -0,0 +1,287 @@
! ---
BEGIN_PROVIDER [ double precision, two_e_vartc_integral_alpha, (ao_num, ao_num)]
&BEGIN_PROVIDER [ double precision, two_e_vartc_integral_beta , (ao_num, ao_num)]
implicit none
integer :: i, j, k, l
double precision :: density, density_a, density_b, I_coul, I_kjli
double precision :: t0, t1
double precision, allocatable :: tmp_a(:,:), tmp_b(:,:)
two_e_vartc_integral_alpha = 0.d0
two_e_vartc_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) &
!$OMP SHARED (ao_num, TCSCF_density_matrix_ao_alpha, TCSCF_density_matrix_ao_beta, ao_two_e_vartc_tot, &
!$OMP two_e_vartc_integral_alpha, two_e_vartc_integral_beta)
allocate(tmp_a(ao_num,ao_num), tmp_b(ao_num,ao_num))
tmp_a = 0.d0
tmp_b = 0.d0
!$OMP DO
do j = 1, ao_num
do l = 1, ao_num
density_a = TCSCF_density_matrix_ao_alpha(l,j)
density_b = TCSCF_density_matrix_ao_beta (l,j)
density = density_a + density_b
do i = 1, ao_num
do k = 1, ao_num
I_coul = density * ao_two_e_vartc_tot(k,i,l,j)
I_kjli = ao_two_e_vartc_tot(k,j,l,i)
tmp_a(k,i) += I_coul - density_a * I_kjli
tmp_b(k,i) += I_coul - density_b * I_kjli
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do i = 1, ao_num
do j = 1, ao_num
two_e_vartc_integral_alpha(j,i) += tmp_a(j,i)
two_e_vartc_integral_beta (j,i) += tmp_b(j,i)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmp_a, tmp_b)
!$OMP END PARALLEL
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_ao_alpha, (ao_num, ao_num)]
implicit none
Fock_matrix_vartc_ao_alpha = ao_one_e_integrals_tc_tot + two_e_vartc_integral_alpha
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_ao_beta, (ao_num, ao_num)]
implicit none
Fock_matrix_vartc_ao_beta = ao_one_e_integrals_tc_tot + two_e_vartc_integral_beta
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_mo_alpha, (mo_num, mo_num) ]
implicit none
call ao_to_mo_bi_ortho( Fock_matrix_vartc_ao_alpha, size(Fock_matrix_vartc_ao_alpha, 1) &
, Fock_matrix_vartc_mo_alpha, size(Fock_matrix_vartc_mo_alpha, 1) )
if(three_body_h_tc) then
Fock_matrix_vartc_mo_alpha += fock_3e_uhf_mo_a
endif
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_mo_beta, (mo_num,mo_num) ]
implicit none
call ao_to_mo_bi_ortho( Fock_matrix_vartc_ao_beta, size(Fock_matrix_vartc_ao_beta, 1) &
, Fock_matrix_vartc_mo_beta, size(Fock_matrix_vartc_mo_beta, 1) )
if(three_body_h_tc) then
Fock_matrix_vartc_mo_beta += fock_3e_uhf_mo_b
endif
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, grad_vartc]
implicit none
integer :: i, k
double precision :: grad_left, grad_right
grad_left = 0.d0
grad_right = 0.d0
do i = 1, elec_beta_num ! doc --> SOMO
do k = elec_beta_num+1, elec_alpha_num
grad_left = max(grad_left , dabs(Fock_matrix_vartc_mo_tot(k,i)))
grad_right = max(grad_right, dabs(Fock_matrix_vartc_mo_tot(i,k)))
enddo
enddo
do i = 1, elec_beta_num ! doc --> virt
do k = elec_alpha_num+1, mo_num
grad_left = max(grad_left , dabs(Fock_matrix_vartc_mo_tot(k,i)))
grad_right = max(grad_right, dabs(Fock_matrix_vartc_mo_tot(i,k)))
enddo
enddo
do i = elec_beta_num+1, elec_alpha_num ! SOMO --> virt
do k = elec_alpha_num+1, mo_num
grad_left = max(grad_left , dabs(Fock_matrix_vartc_mo_tot(k,i)))
grad_right = max(grad_right, dabs(Fock_matrix_vartc_mo_tot(i,k)))
enddo
enddo
grad_vartc = grad_left + grad_right
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_ao_tot, (ao_num, ao_num) ]
implicit none
call mo_to_ao_bi_ortho( Fock_matrix_vartc_mo_tot, size(Fock_matrix_vartc_mo_tot, 1) &
, Fock_matrix_vartc_ao_tot, size(Fock_matrix_vartc_ao_tot, 1) )
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_mo_tot, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_diag_mo_tot, (mo_num)]
implicit none
integer :: i, j, n
if(elec_alpha_num == elec_beta_num) then
Fock_matrix_vartc_mo_tot = Fock_matrix_vartc_mo_alpha
else
do j = 1, elec_beta_num
! F-K
do i = 1, elec_beta_num !CC
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
- (Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
enddo
! F+K/2
do i = elec_beta_num+1, elec_alpha_num !CA
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
+ 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
enddo
! F
do i = elec_alpha_num+1, mo_num !CV
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))
enddo
enddo
do j = elec_beta_num+1, elec_alpha_num
! F+K/2
do i = 1, elec_beta_num !AC
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
+ 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
enddo
! F
do i = elec_beta_num+1, elec_alpha_num !AA
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))
enddo
! F-K/2
do i = elec_alpha_num+1, mo_num !AV
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
- 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
enddo
enddo
do j = elec_alpha_num+1, mo_num
! F
do i = 1, elec_beta_num !VC
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))
enddo
! F-K/2
do i = elec_beta_num+1, elec_alpha_num !VA
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
- 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
enddo
! F+K
do i = elec_alpha_num+1, mo_num !VV
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j)) &
+ (Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
enddo
enddo
if(three_body_h_tc)then
! C-O
do j = 1, elec_beta_num
do i = elec_beta_num+1, elec_alpha_num
Fock_matrix_vartc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
Fock_matrix_vartc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
enddo
enddo
! C-V
do j = 1, elec_beta_num
do i = elec_alpha_num+1, mo_num
Fock_matrix_vartc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
Fock_matrix_vartc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
enddo
enddo
! O-V
do j = elec_beta_num+1, elec_alpha_num
do i = elec_alpha_num+1, mo_num
Fock_matrix_vartc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
Fock_matrix_vartc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
enddo
enddo
endif
endif
do i = 1, mo_num
Fock_matrix_vartc_diag_mo_tot(i) = Fock_matrix_vartc_mo_tot(i,i)
enddo
if(frozen_orb_scf)then
integer :: iorb, jorb
do i = 1, n_core_orb
iorb = list_core(i)
do j = 1, n_act_orb
jorb = list_act(j)
Fock_matrix_vartc_mo_tot(iorb,jorb) = 0.d0
Fock_matrix_vartc_mo_tot(jorb,iorb) = 0.d0
enddo
enddo
endif
if(no_oa_or_av_opt)then
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_inact_orb
jorb = list_inact(j)
Fock_matrix_vartc_mo_tot(iorb,jorb) = 0.d0
Fock_matrix_vartc_mo_tot(jorb,iorb) = 0.d0
enddo
do j = 1, n_virt_orb
jorb = list_virt(j)
Fock_matrix_vartc_mo_tot(iorb,jorb) = 0.d0
Fock_matrix_vartc_mo_tot(jorb,iorb) = 0.d0
enddo
do j = 1, n_core_orb
jorb = list_core(j)
Fock_matrix_vartc_mo_tot(iorb,jorb) = 0.d0
Fock_matrix_vartc_mo_tot(jorb,iorb) = 0.d0
enddo
enddo
endif
!call check_sym(Fock_matrix_vartc_mo_tot, mo_num)
!do i = 1, mo_num
! write(*,'(100(F15.8, I4))') Fock_matrix_vartc_mo_tot(i,:)
!enddo
END_PROVIDER
! ---

336
src/tc_scf/rh_tcscf.irp.f
View File

@ -1,336 +0,0 @@
! ---
subroutine rh_tcscf()
BEGIN_DOC
!
! Roothaan-Hall algorithm for TC-SCF calculation
!
END_DOC
implicit none
integer :: i, j
integer :: iteration_TCSCF, dim_DIIS, index_dim_DIIS
double precision :: energy_TCSCF, energy_TCSCF_1e, energy_TCSCF_2e, energy_TCSCF_3e, gradie_TCSCF
double precision :: energy_TCSCF_previous, delta_energy_TCSCF
double precision :: gradie_TCSCF_previous, delta_gradie_TCSCF
double precision :: max_error_DIIS_TCSCF
double precision :: level_shift_save
double precision :: delta_energy_tmp, delta_gradie_tmp
double precision, allocatable :: F_DIIS(:,:,:), e_DIIS(:,:,:)
double precision, allocatable :: mo_r_coef_save(:,:), mo_l_coef_save(:,:)
logical, external :: qp_stop
!PROVIDE ao_md5 mo_occ
PROVIDE level_shift_TCSCF
allocate( mo_r_coef_save(ao_num,mo_num), mo_l_coef_save(ao_num,mo_num) &
, F_DIIS(ao_num,ao_num,max_dim_DIIS_TCSCF), e_DIIS(ao_num,ao_num,max_dim_DIIS_TCSCF) )
F_DIIS = 0.d0
e_DIIS = 0.d0
mo_l_coef_save = 0.d0
mo_r_coef_save = 0.d0
call write_time(6)
! ---
! Initialize energies and density matrices
energy_TCSCF_previous = TC_HF_energy
energy_TCSCF_1e = TC_HF_one_e_energy
energy_TCSCF_2e = TC_HF_two_e_energy
energy_TCSCF_3e = 0.d0
if(three_body_h_tc) then
energy_TCSCF_3e = diag_three_elem_hf
endif
gradie_TCSCF_previous = grad_non_hermit
delta_energy_TCSCF = 1.d0
delta_gradie_TCSCF = 1.d0
iteration_TCSCF = 0
dim_DIIS = 0
max_error_DIIS_TCSCF = 1.d0
! ---
! Start of main SCF loop
PROVIDE FQS_SQF_ao Fock_matrix_tc_ao_tot
do while( (max_error_DIIS_TCSCF > threshold_DIIS_nonzero_TCSCF) .or. &
!(dabs(delta_energy_TCSCF) > thresh_TCSCF) .or. &
(dabs(gradie_TCSCF_previous) > dsqrt(thresh_TCSCF)) )
iteration_TCSCF += 1
if(iteration_TCSCF > n_it_TCSCF_max) then
print *, ' max of TCSCF iterations is reached ', n_it_TCSCF_max
stop
endif
dim_DIIS = min(dim_DIIS+1, max_dim_DIIS_TCSCF)
! ---
if((tcscf_algorithm == 'DIIS') .and. (dabs(delta_energy_TCSCF) > 1.d-6)) then
! store Fock and error matrices at each iteration
index_dim_DIIS = mod(dim_DIIS-1, max_dim_DIIS_TCSCF) + 1
do j = 1, ao_num
do i = 1, ao_num
F_DIIS(i,j,index_dim_DIIS) = Fock_matrix_tc_ao_tot(i,j)
e_DIIS(i,j,index_dim_DIIS) = FQS_SQF_ao(i,j)
enddo
enddo
call extrapolate_TC_Fock_matrix(e_DIIS, F_DIIS, Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1), iteration_TCSCF, dim_DIIS)
Fock_matrix_tc_ao_alpha = 0.5d0 * Fock_matrix_tc_ao_tot
Fock_matrix_tc_ao_beta = 0.5d0 * Fock_matrix_tc_ao_tot
!TOUCH Fock_matrix_tc_ao_alpha Fock_matrix_tc_ao_beta
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 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) )
TOUCH Fock_matrix_tc_mo_alpha Fock_matrix_tc_mo_beta
endif
! ---
mo_l_coef(1:ao_num,1:mo_num) = fock_tc_leigvec_ao(1:ao_num,1:mo_num)
mo_r_coef(1:ao_num,1:mo_num) = fock_tc_reigvec_ao(1:ao_num,1:mo_num)
TOUCH mo_l_coef mo_r_coef
! ---
! calculate error vectors
max_error_DIIS_TCSCF = maxval(abs(FQS_SQF_mo))
! ---
delta_energy_tmp = TC_HF_energy - energy_TCSCF_previous
delta_gradie_tmp = grad_non_hermit - gradie_TCSCF_previous
! ---
do while((delta_gradie_tmp > 1.d-7) .and. (iteration_TCSCF > 1))
!do while((dabs(delta_energy_tmp) > 0.5d0) .and. (iteration_TCSCF > 1))
print *, ' very big or bad step : ', delta_energy_tmp, delta_gradie_tmp
print *, ' TC level shift = ', level_shift_TCSCF
mo_l_coef(1:ao_num,1:mo_num) = mo_l_coef_save(1:ao_num,1:mo_num)
mo_r_coef(1:ao_num,1:mo_num) = mo_r_coef_save(1:ao_num,1:mo_num)
if(level_shift_TCSCF <= .1d0) then
level_shift_TCSCF = 1.d0
else
level_shift_TCSCF = level_shift_TCSCF * 3.0d0
endif
TOUCH mo_l_coef mo_r_coef level_shift_TCSCF
mo_l_coef(1:ao_num,1:mo_num) = fock_tc_leigvec_ao(1:ao_num,1:mo_num)
mo_r_coef(1:ao_num,1:mo_num) = fock_tc_reigvec_ao(1:ao_num,1:mo_num)
TOUCH mo_l_coef mo_r_coef
delta_energy_tmp = TC_HF_energy - energy_TCSCF_previous
delta_gradie_tmp = grad_non_hermit - gradie_TCSCF_previous
if(level_shift_TCSCF - level_shift_save > 40.d0) then
level_shift_TCSCF = level_shift_save * 4.d0
SOFT_TOUCH level_shift_TCSCF
exit
endif
dim_DIIS = 0
enddo
! print *, ' very big step : ', delta_energy_tmp
! print *, ' TC level shift = ', level_shift_TCSCF
! ---
level_shift_TCSCF = 0.d0
!level_shift_TCSCF = level_shift_TCSCF * 0.5d0
SOFT_TOUCH level_shift_TCSCF
gradie_TCSCF = grad_non_hermit
energy_TCSCF = TC_HF_energy
energy_TCSCF_1e = TC_HF_one_e_energy
energy_TCSCF_2e = TC_HF_two_e_energy
energy_TCSCF_3e = 0.d0
if(three_body_h_tc) then
energy_TCSCF_3e = diag_three_elem_hf
endif
delta_energy_TCSCF = energy_TCSCF - energy_TCSCF_previous
delta_gradie_TCSCF = gradie_TCSCF - gradie_TCSCF_previous
energy_TCSCF_previous = energy_TCSCF
gradie_TCSCF_previous = gradie_TCSCF
level_shift_save = level_shift_TCSCF
mo_l_coef_save(1:ao_num,1:mo_num) = mo_l_coef(1:ao_num,1:mo_num)
mo_r_coef_save(1:ao_num,1:mo_num) = mo_r_coef(1:ao_num,1:mo_num)
print *, ' iteration = ', iteration_TCSCF
print *, ' total TC energy = ', energy_TCSCF
print *, ' 1-e TC energy = ', energy_TCSCF_1e
print *, ' 2-e TC energy = ', energy_TCSCF_2e
print *, ' 3-e TC energy = ', energy_TCSCF_3e
print *, ' |delta TC energy| = ', dabs(delta_energy_TCSCF)
print *, ' TC gradient = ', gradie_TCSCF
print *, ' delta TC gradient = ', delta_gradie_TCSCF
print *, ' max TC DIIS error = ', max_error_DIIS_TCSCF
print *, ' TC DIIS dim = ', dim_DIIS
print *, ' TC level shift = ', level_shift_TCSCF
print *, ' '
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
if(qp_stop()) exit
enddo
! ---
print *, ' TCSCF DIIS converged !'
call print_energy_and_mos()
call write_time(6)
deallocate(mo_r_coef_save, mo_l_coef_save, F_DIIS, e_DIIS)
end
! ---
subroutine extrapolate_TC_Fock_matrix(e_DIIS, F_DIIS, F_ao, size_F_ao, iteration_TCSCF, dim_DIIS)
BEGIN_DOC
!
! Compute the extrapolated Fock matrix using the DIIS procedure
!
! e = \sum_i c_i e_i and \sum_i c_i = 1
! ==> lagrange multiplier with L = |e|^2 - \lambda (\sum_i c_i = 1)
!
END_DOC
implicit none
integer, intent(in) :: iteration_TCSCF, size_F_ao
integer, intent(inout) :: dim_DIIS
double precision, intent(in) :: F_DIIS(ao_num,ao_num,dim_DIIS)
double precision, intent(in) :: e_DIIS(ao_num,ao_num,dim_DIIS)
double precision, intent(inout) :: F_ao(size_F_ao,ao_num)
double precision, allocatable :: B_matrix_DIIS(:,:), X_vector_DIIS(:), C_vector_DIIS(:)
integer :: i, j, k, l, i_DIIS, j_DIIS
integer :: lwork
double precision :: rcond, ferr, berr
integer, allocatable :: iwork(:)
double precision, allocatable :: scratch(:,:)
if(dim_DIIS < 1) then
return
endif
allocate( B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1), X_vector_DIIS(dim_DIIS+1) &
, C_vector_DIIS(dim_DIIS+1), scratch(ao_num,ao_num) )
! Compute the matrices B and X
B_matrix_DIIS(:,:) = 0.d0
do j = 1, dim_DIIS
j_DIIS = min(dim_DIIS, mod(iteration_TCSCF-j, max_dim_DIIS_TCSCF)+1)
do i = 1, dim_DIIS
i_DIIS = min(dim_DIIS, mod(iteration_TCSCF-i, max_dim_DIIS_TCSCF)+1)
! Compute product of two errors vectors
do l = 1, ao_num
do k = 1, ao_num
B_matrix_DIIS(i,j) = B_matrix_DIIS(i,j) + e_DIIS(k,l,i_DIIS) * e_DIIS(k,l,j_DIIS)
enddo
enddo
enddo
enddo
! Pad B matrix and build the X matrix
C_vector_DIIS(:) = 0.d0
do i = 1, dim_DIIS
B_matrix_DIIS(i,dim_DIIS+1) = -1.d0
B_matrix_DIIS(dim_DIIS+1,i) = -1.d0
enddo
C_vector_DIIS(dim_DIIS+1) = -1.d0
deallocate(scratch)
! Estimate condition number of B
integer :: info
double precision :: anorm
integer, allocatable :: ipiv(:)
double precision, allocatable :: AF(:,:)
double precision, external :: dlange
lwork = max((dim_DIIS+1)**2, (dim_DIIS+1)*5)
allocate(AF(dim_DIIS+1,dim_DIIS+1))
allocate(ipiv(2*(dim_DIIS+1)), iwork(2*(dim_DIIS+1)) )
allocate(scratch(lwork,1))
scratch(:,1) = 0.d0
anorm = dlange('1', dim_DIIS+1, dim_DIIS+1, B_matrix_DIIS, size(B_matrix_DIIS, 1), scratch(1,1))
AF(:,:) = B_matrix_DIIS(:,:)
call dgetrf(dim_DIIS+1, dim_DIIS+1, AF, size(AF, 1), ipiv, info)
if(info /= 0) then
dim_DIIS = 0
return
endif
call dgecon('1', dim_DIIS+1, AF, size(AF, 1), anorm, rcond, scratch, iwork, info)
if(info /= 0) then
dim_DIIS = 0
return
endif
if(rcond < 1.d-14) then
dim_DIIS = 0
return
endif
! solve the linear system C = B x X
X_vector_DIIS = C_vector_DIIS
call dgesv(dim_DIIS+1, 1, B_matrix_DIIS, size(B_matrix_DIIS, 1), ipiv , X_vector_DIIS, size(X_vector_DIIS, 1), info)
deallocate(scratch, AF, iwork)
if(info < 0) then
stop ' bug in TC-DIIS'
endif
! Compute extrapolated Fock matrix
!$OMP PARALLEL DO PRIVATE(i,j,k) DEFAULT(SHARED) if (ao_num > 200)
do j = 1, ao_num
do i = 1, ao_num
F_ao(i,j) = 0.d0
enddo
do k = 1, dim_DIIS
if(dabs(X_vector_DIIS(k)) < 1.d-10) cycle
do i = 1,ao_num
! FPE here
F_ao(i,j) = F_ao(i,j) + X_vector_DIIS(k) * F_DIIS(i,j,dim_DIIS-k+1)
enddo
enddo
enddo
!$OMP END PARALLEL DO
end
! ---

72
src/tc_scf/rh_tcscf_diis.irp.f
View File

@ -21,7 +21,7 @@ subroutine rh_tcscf_diis()
dim_DIIS = 0
g_delta_th = 1d0
er_delta_th = 1d0
rate_th = 100.d0 !0.01d0 !0.2d0
rate_th = 0.1d0
allocate(mo_r_coef_save(ao_num,mo_num), mo_l_coef_save(ao_num,mo_num))
mo_l_coef_save = 0.d0
@ -38,17 +38,25 @@ subroutine rh_tcscf_diis()
PROVIDE level_shift_TCSCF
PROVIDE mo_l_coef mo_r_coef
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
'====', '================', '================', '================', '================', '================' &
, '================', '================', '================', '====', '========'
!write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
! '====', '================', '================', '================', '================', '================' &
! , '================', '================', '================', '====', '========'
!write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
! ' it ', ' SCF TC Energy ', ' E(1e) ', ' E(2e) ', ' E(3e) ', ' energy diff ' &
! , ' gradient ', ' DIIS error ', ' level shift ', 'DIIS', ' WT (m)'
!write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
! '====', '================', '================', '================', '================', '================' &
! , '================', '================', '================', '====', '========'
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
'====', '================', '================', '================', '================', '================' &
, '================', '================', '====', '========'
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
' it ', ' SCF TC Energy ', ' E(1e) ', ' E(2e) ', ' E(3e) ', ' energy diff ' &
, ' gradient ', ' DIIS error ', ' level shift ', 'DIIS', ' WT (m)'
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
, ' DIIS error ', ' level shift ', 'DIIS', ' WT (m)'
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
'====', '================', '================', '================', '================', '================' &
, '================', '================', '================', '====', '========'
, '================', '================', '====', '========'
! first iteration (HF orbitals)
@ -61,23 +69,26 @@ subroutine rh_tcscf_diis()
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
tc_grad = grad_non_hermit
!tc_grad = grad_non_hermit
er_DIIS = maxval(abs(FQS_SQF_mo))
e_delta = dabs(etc_tot - e_save)
e_save = etc_tot
g_save = tc_grad
!g_save = tc_grad
er_save = er_DIIS
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, 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
! ---
PROVIDE FQS_SQF_ao Fock_matrix_tc_ao_tot
do while((tc_grad .gt. dsqrt(thresh_tcscf)) .and. (er_DIIS .gt. threshold_DIIS_nonzero_TCSCF))
!do while((tc_grad .gt. dsqrt(thresh_tcscf)) .and. (er_DIIS .gt. dsqrt(thresh_tcscf)))
do while(er_DIIS .gt. dsqrt(thresh_tcscf))
call wall_time(t0)
@ -118,12 +129,10 @@ subroutine rh_tcscf_diis()
! ---
g_delta = grad_non_hermit - g_save
!g_delta = grad_non_hermit - g_save
er_delta = maxval(abs(FQS_SQF_mo)) - er_save
!if((g_delta > rate_th * g_delta_th) .and. (er_delta > rate_th * er_delta_th) .and. (it > 1)) then
if((g_delta > rate_th * g_delta_th) .and. (it > 1)) then
!if((g_delta > 0.d0) .and. (it > 1)) then
if((er_delta > rate_th * er_save) .and. (it > 1)) then
Fock_matrix_tc_ao_tot(1:ao_num,1:ao_num) = F_DIIS(1:ao_num,1:ao_num,index_dim_DIIS)
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1) &
@ -140,15 +149,16 @@ subroutine rh_tcscf_diis()
! ---
g_delta = grad_non_hermit - g_save
!g_delta = grad_non_hermit - g_save
er_delta = maxval(abs(FQS_SQF_mo)) - er_save
mo_l_coef_save(1:ao_num,1:mo_num) = mo_l_coef(1:ao_num,1:mo_num)
mo_r_coef_save(1:ao_num,1:mo_num) = mo_r_coef(1:ao_num,1:mo_num)
!do while((g_delta > rate_th * g_delta_th) .and. (er_delta > rate_th * er_delta_th) .and. (it > 1))
do while((g_delta > rate_th * g_delta_th) .and. (it > 1))
print *, ' big or bad step : ', g_delta, rate_th * g_delta_th
do while((er_delta > rate_th * er_save) .and. (it > 1))
print *, ' big or bad step '
!print *, g_delta , rate_th * g_save
print *, er_delta, rate_th * er_save
mo_l_coef(1:ao_num,1:mo_num) = mo_l_coef_save(1:ao_num,1:mo_num)
mo_r_coef(1:ao_num,1:mo_num) = mo_r_coef_save(1:ao_num,1:mo_num)
@ -165,7 +175,7 @@ subroutine rh_tcscf_diis()
!call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
TOUCH mo_l_coef mo_r_coef
g_delta = grad_non_hermit - g_save
!g_delta = grad_non_hermit - g_save
er_delta = maxval(abs(FQS_SQF_mo)) - er_save
if(level_shift_TCSCF - level_shift_save > 40.d0) then
@ -189,25 +199,27 @@ subroutine rh_tcscf_diis()
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
tc_grad = grad_non_hermit
!tc_grad = grad_non_hermit
er_DIIS = maxval(abs(FQS_SQF_mo))
e_delta = dabs(etc_tot - e_save)
g_delta = tc_grad - g_save
!g_delta = tc_grad - g_save
er_delta = er_DIIS - er_save
e_save = etc_tot
g_save = tc_grad
!g_save = tc_grad
level_shift_save = level_shift_TCSCF
er_save = er_DIIS
g_delta_th = dabs(tc_grad) ! g_delta)
!g_delta_th = dabs(tc_grad) ! g_delta)
er_delta_th = dabs(er_DIIS) !er_delta)
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, 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
if(g_delta .lt. 0.d0) then
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)

89
src/tc_scf/rh_vartcscf_simple.irp.f Normal file
View File

@ -0,0 +1,89 @@
! ---
subroutine rh_vartcscf_simple()
implicit none
integer :: i, j, it, dim_DIIS
double precision :: t0, t1
double precision :: e_save, e_delta, rho_delta
double precision :: etc_tot, etc_1e, etc_2e, etc_3e
double precision :: er_DIIS
it = 0
e_save = 0.d0
dim_DIIS = 0
! ---
PROVIDE level_shift_tcscf
PROVIDE mo_r_coef
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
'====', '================', '================', '================', '================', '================' &
, '================', '================', '====', '========'
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
' it ', ' SCF TC Energy ', ' E(1e) ', ' E(2e) ', ' E(3e) ', ' energy diff ' &
, ' DIIS error ', ' level shift ', 'DIIS', ' WT (m)'
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
'====', '================', '================', '================', '================', '================' &
, '================', '================', '====', '========'
! first iteration (HF orbitals)
call wall_time(t0)
etc_tot = VARTC_HF_energy
etc_1e = VARTC_HF_one_e_energy
etc_2e = VARTC_HF_two_e_energy
etc_3e = 0.d0
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
er_DIIS = maxval(abs(FQS_SQF_mo))
e_delta = dabs(etc_tot - e_save)
e_save = etc_tot
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, 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
do while(er_DIIS .gt. dsqrt(thresh_tcscf))
call wall_time(t0)
it += 1
if(it > n_it_tcscf_max) then
print *, ' max of TCSCF iterations is reached ', n_it_TCSCF_max
stop
endif
mo_r_coef = fock_vartc_eigvec_ao
mo_l_coef = mo_r_coef
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
TOUCH mo_l_coef mo_r_coef
etc_tot = VARTC_HF_energy
etc_1e = VARTC_HF_one_e_energy
etc_2e = VARTC_HF_two_e_energy
etc_3e = 0.d0
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
er_DIIS = maxval(abs(FQS_SQF_mo))
e_delta = dabs(etc_tot - e_save)
e_save = etc_tot
call ezfio_set_tc_scf_bitc_energy(etc_tot)
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, 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
enddo
print *, ' VAR-TCSCF Simple converged !'
end
! ---

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

@ -73,3 +73,4 @@ subroutine create_guess()
end subroutine create_guess
! ---

29
src/tc_scf/tc_scf_energy.irp.f
View File

@ -30,5 +30,34 @@
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, VARTC_HF_energy]
&BEGIN_PROVIDER [ double precision, VARTC_HF_one_e_energy]
&BEGIN_PROVIDER [ double precision, VARTC_HF_two_e_energy]
implicit none
integer :: i, j
PROVIDE mo_r_coef
VARTC_HF_energy = nuclear_repulsion
VARTC_HF_one_e_energy = 0.d0
VARTC_HF_two_e_energy = 0.d0
do j = 1, ao_num
do i = 1, ao_num
VARTC_HF_two_e_energy += 0.5d0 * ( two_e_vartc_integral_alpha(i,j) * TCSCF_density_matrix_ao_alpha(i,j) &
+ two_e_vartc_integral_beta (i,j) * TCSCF_density_matrix_ao_beta (i,j) )
VARTC_HF_one_e_energy += ao_one_e_integrals_tc_tot(i,j) &
* (TCSCF_density_matrix_ao_alpha(i,j) + TCSCF_density_matrix_ao_beta (i,j) )
enddo
enddo
VARTC_HF_energy += VARTC_HF_one_e_energy + VARTC_HF_two_e_energy
VARTC_HF_energy += diag_three_elem_hf
END_PROVIDER
! ---

1059
src/tc_scf/test_int.irp.f Normal file
View File

File diff suppressed because it is too large Load Diff

35
src/utils/util.irp.f
View File

@ -459,3 +459,38 @@ subroutine v2_over_x(v,x,res)
res = 0.5d0 * (tmp - delta_E)
end
subroutine sum_A_At(A, N)
!BEGIN_DOC
! useful for symmetrizing a tensor without a temporary tensor
!END_DOC
implicit none
integer, intent(in) :: N
double precision, intent(inout) :: A(N,N)
integer :: i, j
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j) &
!$OMP SHARED (A, N)
!$OMP DO
do j = 1, N
do i = j, N
A(i,j) += A(j,i)
enddo
enddo
!$OMP END DO
!$OMP DO
do j = 2, N
do i = 1, j-1
A(i,j) = A(j,i)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
end