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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable

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This commit is contained in:
Anthony Scemama 2024-02-21 16:45:30 +01:00
commit ba08b70d2f
106 changed files with 9351 additions and 5318 deletions
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4
README.md
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@ -1,3 +1,7 @@
**Important**: The Intel ifx compiler is not able to produce correct
executables for Quantum Package. Please use ifort as long as you can, and
consider switching to gfortran in the long term.
# Quantum Package 2.2
<!--- img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250" --->

62
config/gfortran_mkl.cfg Normal file
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@ -0,0 +1,62 @@
# Common flags
##############
#
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
# -I . : Include the curent directory (Mandatory)
#
# --ninja : Allow the utilisation of ninja. (Mandatory)
# --align=32 : Align all provided arrays on a 32-byte boundary
#
#
[COMMON]
FC : gfortran -ffree-line-length-none -I . -mavx -g -fPIC -std=legacy
LAPACK_LIB : -I${MKLROOT}/include -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_core -lpthread -lm -ldl -lmkl_gnu_thread -lgomp -fopenmp
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
# It also enables optimizations that are not valid
# for all standard-compliant programs. It turns on
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast -mavx
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -Ofast
# Debugging flags
#################
#
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
#
[DEBUG]
FCFLAGS : -fcheck=all -g
# OpenMP flags
#################
#
[OPENMP]
FC : -fopenmp
IRPF90_FLAGS : --openmp

2
config/ifort_2021_avx.cfg
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@ -6,7 +6,7 @@
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
FC : ifort -fpic -diag-disable=10448
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DINTEL

2
config/ifort_2021_avx_mpi.cfg
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@ -6,7 +6,7 @@
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : mpiifort -fpic
FC : mpiifort -fpic -diag-disable=10448
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL

2
config/ifort_2021_avx_notz.cfg
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@ -6,7 +6,7 @@
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
FC : ifort -fpic -diag-disable=10448
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --define=WITHOUT_TRAILZ --define=WITHOUT_SHIFTRL

2
config/ifort_2021_debug.cfg
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@ -6,7 +6,7 @@
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
FC : ifort -fpic -diag-disable=10448
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL

2
config/ifort_2021_mpi_rome.cfg
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@ -6,7 +6,7 @@
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : mpiifort -fpic
FC : mpiifort -fpic -diag-disable=10448
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DINTEL

2
config/ifort_2021_rome.cfg
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@ -6,7 +6,7 @@
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
FC : ifort -fpic -diag-disable=10448
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DINTEL

2
config/ifort_2021_sse4.cfg
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@ -6,7 +6,7 @@
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
FC : ifort -fpic -diag-disable=10448
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DINTEL

2
config/ifort_2021_sse4_mpi.cfg
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@ -6,7 +6,7 @@
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : mpiifort -fpic
FC : mpiifort -fpic -diag-disable=10448
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL

2
config/ifort_2021_xHost.cfg
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@ -6,7 +6,7 @@
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic -diag-disable 5462
FC : ifort -fpic -diag-disable=5462 -diag-disable=10448
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=64 -DINTEL

21
ocaml/Zmatrix.ml
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@ -58,17 +58,32 @@ let int_of_atom_id : atom_id -> int = fun x -> x
let float_of_distance : float StringMap.t -> distance -> float =
fun map -> function
| Value x -> x
| Label s -> StringMap.find s map
| Label s -> begin
try StringMap.find s map with
| Not_found ->
Printf.sprintf "Zmatrix error: distance %s undefined" s
|> failwith
end
let float_of_angle : float StringMap.t -> angle -> float =
fun map -> function
| Value x -> x
| Label s -> StringMap.find s map
| Label s -> begin
try StringMap.find s map with
| Not_found ->
Printf.sprintf "Zmatrix error: angle %s undefined" s
|> failwith
end
let float_of_dihedral : float StringMap.t -> dihedral -> float =
fun map -> function
| Value x -> x
| Label s -> StringMap.find s map
| Label s -> begin
try StringMap.find s map with
| Not_found ->
Printf.sprintf "Zmatrix error: dihedral %s undefined" s
|> failwith
end
type line =

1
plugins/local/ao_many_one_e_ints/NEED
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@ -4,3 +4,4 @@ becke_numerical_grid
mo_one_e_ints
dft_utils_in_r
tc_keywords
hamiltonian

38
plugins/local/ao_many_one_e_ints/ao_erf_gauss.irp.f
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@ -98,7 +98,7 @@ double precision function phi_j_erf_mu_r_phi(i, j, mu_in, C_center)
enddo
enddo
end function phi_j_erf_mu_r_phi
end
! ---
@ -201,7 +201,7 @@ subroutine erf_mu_gauss_ij_ao(i, j, mu, C_center, delta, gauss_ints)
enddo
enddo
end subroutine erf_mu_gauss_ij_ao
end
! ---
@ -266,7 +266,7 @@ subroutine NAI_pol_x_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
enddo
enddo
end subroutine NAI_pol_x_mult_erf_ao
end
! ---
@ -340,7 +340,7 @@ subroutine NAI_pol_x_mult_erf_ao_v0(i_ao, j_ao, mu_in, C_center, LD_C, ints, LD_
deallocate(integral)
end subroutine NAI_pol_x_mult_erf_ao_v0
end
! ---
@ -420,7 +420,7 @@ subroutine NAI_pol_x_mult_erf_ao_v(i_ao, j_ao, mu_in, C_center, LD_C, ints, LD_i
deallocate(integral)
end subroutine NAI_pol_x_mult_erf_ao_v
end
! ---
@ -479,7 +479,7 @@ double precision function NAI_pol_x_mult_erf_ao_x(i_ao, j_ao, mu_in, C_center)
enddo
enddo
end function NAI_pol_x_mult_erf_ao_x
end
! ---
@ -538,7 +538,7 @@ double precision function NAI_pol_x_mult_erf_ao_y(i_ao, j_ao, mu_in, C_center)
enddo
enddo
end function NAI_pol_x_mult_erf_ao_y
end
! ---
@ -597,7 +597,7 @@ double precision function NAI_pol_x_mult_erf_ao_z(i_ao, j_ao, mu_in, C_center)
enddo
enddo
end function NAI_pol_x_mult_erf_ao_z
end
! ---
@ -667,7 +667,7 @@ double precision function NAI_pol_x_mult_erf_ao_with1s_x(i_ao, j_ao, beta, B_cen
enddo
enddo
end function NAI_pol_x_mult_erf_ao_with1s_x
end
! ---
@ -737,7 +737,7 @@ double precision function NAI_pol_x_mult_erf_ao_with1s_y(i_ao, j_ao, beta, B_cen
enddo
enddo
end function NAI_pol_x_mult_erf_ao_with1s_y
end
! ---
@ -807,7 +807,7 @@ double precision function NAI_pol_x_mult_erf_ao_with1s_z(i_ao, j_ao, beta, B_cen
enddo
enddo
end function NAI_pol_x_mult_erf_ao_with1s_z
end
! ---
@ -880,7 +880,7 @@ subroutine NAI_pol_x_mult_erf_ao_with1s(i_ao, j_ao, beta, B_center, mu_in, C_cen
enddo
enddo
end subroutine NAI_pol_x_mult_erf_ao_with1s
end
! ---
@ -967,7 +967,7 @@ subroutine NAI_pol_x_mult_erf_ao_with1s_v0(i_ao, j_ao, beta, B_center, LD_B, mu_
deallocate(integral)
end subroutine NAI_pol_x_mult_erf_ao_with1s_v0
end
! ---
@ -1057,7 +1057,7 @@ subroutine NAI_pol_x_mult_erf_ao_with1s_v(i_ao, j_ao, beta, B_center, LD_B, mu_i
deallocate(integral)
end subroutine NAI_pol_x_mult_erf_ao_with1s_v
end
! ---
@ -1175,7 +1175,7 @@ subroutine NAI_pol_x2_mult_erf_ao_with1s(i_ao, j_ao, beta, B_center, mu_in, C_ce
enddo
enddo
end subroutine NAI_pol_x2_mult_erf_ao_with1s
end
! ---
@ -1241,7 +1241,7 @@ subroutine NAI_pol_x2_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
enddo
enddo
end subroutine NAI_pol_x2_mult_erf_ao
end
! ---
@ -1320,7 +1320,7 @@ subroutine NAI_pol_012_mult_erf_ao_with1s(i_ao, j_ao, beta, B_center, mu_in, C_c
enddo
enddo
end subroutine NAI_pol_012_mult_erf_ao_with1s
end
! ---
@ -1328,7 +1328,7 @@ subroutine NAI_pol_012_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
BEGIN_DOC
!
! Computes the following integral :
! Computes the following integrals :
!
! int(1) = $\int_{-\infty}^{infty} dr x^0 * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
@ -1395,7 +1395,7 @@ subroutine NAI_pol_012_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
enddo
enddo
end subroutine NAI_pol_012_mult_erf_ao
end
! ---

89
plugins/local/ao_many_one_e_ints/ao_gaus_gauss.irp.f
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@ -152,7 +152,7 @@ double precision function overlap_gauss_r12_ao(D_center, delta, i, j)
enddo
enddo
end function overlap_gauss_r12_ao
end
! --
@ -199,7 +199,7 @@ double precision function overlap_abs_gauss_r12_ao(D_center, delta, i, j)
enddo
enddo
end function overlap_gauss_r12_ao
end
! --
@ -257,7 +257,7 @@ subroutine overlap_gauss_r12_ao_v(D_center, LD_D, delta, i, j, resv, LD_resv, n_
deallocate(analytical_j)
end subroutine overlap_gauss_r12_ao_v
end
! ---
@ -327,7 +327,7 @@ double precision function overlap_gauss_r12_ao_with1s(B_center, beta, D_center,
enddo
enddo
end function overlap_gauss_r12_ao_with1s
end
! ---
@ -420,7 +420,86 @@ subroutine overlap_gauss_r12_ao_with1s_v(B_center, beta, D_center, LD_D, delta,
deallocate(fact_g, G_center, analytical_j)
end subroutine overlap_gauss_r12_ao_with1s_v
end
! ---
subroutine overlap_gauss_r12_ao_012(D_center, delta, i, j, ints)
BEGIN_DOC
!
! Computes the following integrals :
!
! ints(1) = $\int_{-\infty}^{infty} dr x^0 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
!
! ints(2) = $\int_{-\infty}^{infty} dr x^1 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
! ints(3) = $\int_{-\infty}^{infty} dr y^1 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
! ints(4) = $\int_{-\infty}^{infty} dr z^1 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
!
! ints(5) = $\int_{-\infty}^{infty} dr x^2 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
! ints(6) = $\int_{-\infty}^{infty} dr y^2 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
! ints(7) = $\int_{-\infty}^{infty} dr z^2 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i, j
double precision, intent(in) :: delta, D_center(3)
double precision, intent(out) :: ints(7)
integer :: k, l, m
integer :: power_A(3), power_B(3), power_A1(3), power_A2(3)
double precision :: A_center(3), B_center(3), alpha, beta, coef1, coef
double precision :: integral0, integral1, integral2
double precision, external :: overlap_gauss_r12
ints = 0.d0
if(ao_overlap_abs(j,i).lt.1.d-12) then
return
endif
power_A(1:3) = ao_power(i,1:3)
power_B(1:3) = ao_power(j,1:3)
A_center(1:3) = nucl_coord(ao_nucl(i),1:3)
B_center(1:3) = nucl_coord(ao_nucl(j),1:3)
do l = 1, ao_prim_num(i)
alpha = ao_expo_ordered_transp (l,i)
coef1 = ao_coef_normalized_ordered_transp(l,i)
do k = 1, ao_prim_num(j)
beta = ao_expo_ordered_transp(k,j)
coef = coef1 * ao_coef_normalized_ordered_transp(k,j)
if(dabs(coef) .lt. 1d-12) cycle
integral0 = overlap_gauss_r12(D_center, delta, A_center, B_center, power_A, power_B, alpha, beta)
ints(1) += coef * integral0
do m = 1, 3
power_A1 = power_A
power_A1(m) += 1
integral1 = overlap_gauss_r12(D_center, delta, A_center, B_center, power_A1, power_B, alpha, beta)
ints(1+m) += coef * (integral1 + A_center(m)*integral0)
power_A2 = power_A
power_A2(m) += 2
integral2 = overlap_gauss_r12(D_center, delta, A_center, B_center, power_A2, power_B, alpha, beta)
ints(4+m) += coef * (integral2 + A_center(m) * (2.d0*integral1 + A_center(m)*integral0))
enddo
enddo ! k
enddo ! l
return
end
! ---

198
plugins/local/ao_many_one_e_ints/grad2_jmu_manu.irp.f
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@ -1,11 +1,11 @@
! ---
BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_PROVIDER [double precision, int2_grad1u2_grad2u2_env2_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [1 - erf(mu r12)]^2
! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 [1 - erf(mu r12)]^2
!
END_DOC
@ -15,30 +15,30 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
double precision :: coef, beta, B_center(3)
double precision :: tmp
double precision :: wall0, wall1
double precision :: int_gauss, dsqpi_3_2, int_j1b
double precision :: int_gauss, dsqpi_3_2, int_env
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 ...'
print*, ' providing int2_grad1u2_grad2u2_env2_test ...'
sq_pi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points_transp j1b_pen List_comb_thr_b3_coef
provide mu_erf final_grid_points_transp List_comb_thr_b3_coef
call wall_time(wall0)
int2_grad1u2_grad2u2_j1b2_test(:,:,:) = 0.d0
int2_grad1u2_grad2u2_env2_test(:,:,:) = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit_v, tmp,int_gauss,int_j1b,factor_ij_1s,beta_ij,center_ij_1s) &
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points,List_comb_thr_b3_size, &
!$OMP final_grid_points_transp, ng_fit_jast, &
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
!$OMP List_comb_thr_b3_cent, int2_grad1u2_grad2u2_j1b2_test, ao_abs_comb_b3_j1b, &
!$OMP ao_overlap_abs,sq_pi_3_2,thrsh_cycle_tc)
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit_v, tmp,int_gauss,int_env,factor_ij_1s,beta_ij,center_ij_1s) &
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points,List_comb_thr_b3_size, &
!$OMP final_grid_points_transp, ng_fit_jast, &
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
!$OMP List_comb_thr_b3_cent, int2_grad1u2_grad2u2_env2_test, ao_abs_comb_b3_env, &
!$OMP ao_overlap_abs,sq_pi_3_2,thrsh_cycle_tc)
!$OMP DO SCHEDULE(dynamic)
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
@ -54,13 +54,13 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
! i_1s = 1
! --- --- ---
int_j1b = ao_abs_comb_b3_j1b(1,j,i)
int_env = ao_abs_comb_b3_env(1,j,i)
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_1_erf_x_2(i_fit)
coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit)
! if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
! if(dabs(coef_fit*int_env*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
int_gauss = overlap_gauss_r12_ao(r, expo_fit, i, j)
int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) += coef_fit * int_gauss
int2_grad1u2_grad2u2_env2_test(j,i,ipoint) += coef_fit * int_gauss
enddo
! --- --- ---
@ -71,7 +71,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
int_env = ao_abs_comb_b3_env(i_1s,j,i)
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@ -81,11 +81,11 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
!DIR$ 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*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
! if(dabs(coef_fit*factor_ij_1s*int_env*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.thrsh_cycle_tc)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
int2_grad1u2_grad2u2_env2_test(j,i,ipoint) += coef_fit * int_gauss
enddo
enddo
@ -98,26 +98,26 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, i-1
int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) = int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint)
int2_grad1u2_grad2u2_env2_test(j,i,ipoint) = int2_grad1u2_grad2u2_env2_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_grad1u2_grad2u2_j1b2_test', wall1 - wall0
print*, ' wall time for int2_grad1u2_grad2u2_env2_test (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao_num, n_points_final_grid)]
!
! BEGIN_DOC
! !
! ! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [1 - erf(mu r12)]^2
! !
! END_DOC
!
BEGIN_PROVIDER [double precision, int2_grad1u2_grad2u2_env2_test_v, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 [1 - erf(mu r12)]^2
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s, i_fit
double precision :: r(3), expo_fit, coef_fit
@ -128,24 +128,24 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
double precision, allocatable :: int_fit_v(:),big_array(:,:,:)
double precision, external :: overlap_gauss_r12_ao_with1s
print*, ' providing int2_grad1u2_grad2u2_j1b2_test_v ...'
print*, ' providing int2_grad1u2_grad2u2_env2_test_v ...'
provide mu_erf final_grid_points_transp j1b_pen
provide mu_erf final_grid_points_transp
call wall_time(wall0)
double precision :: int_j1b
double precision :: int_env
big_array(:,:,:) = 0.d0
allocate(big_array(n_points_final_grid,ao_num, ao_num))
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center,&
!$OMP coef_fit, expo_fit, int_fit_v, tmp,int_j1b) &
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size,&
!$OMP final_grid_points_transp, ng_fit_jast, &
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
!$OMP List_comb_thr_b3_cent, big_array,&
!$OMP ao_abs_comb_b3_j1b,ao_overlap_abs,thrsh_cycle_tc)
!
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center,&
!$OMP coef_fit, expo_fit, int_fit_v, tmp,int_env) &
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size,&
!$OMP final_grid_points_transp, ng_fit_jast, &
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
!$OMP List_comb_thr_b3_cent, big_array,&
!$OMP ao_abs_comb_b3_env,ao_overlap_abs,thrsh_cycle_tc)
!
allocate(int_fit_v(n_points_final_grid))
!$OMP DO SCHEDULE(dynamic)
do i = 1, ao_num
@ -159,7 +159,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
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)
int_env = ao_abs_comb_b3_env(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)
@ -187,7 +187,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
do i = 1, ao_num
do j = i, ao_num
do ipoint = 1, n_points_final_grid
int2_grad1u2_grad2u2_j1b2_test_v(j,i,ipoint) = big_array(ipoint,j,i)
int2_grad1u2_grad2u2_env2_test_v(j,i,ipoint) = big_array(ipoint,j,i)
enddo
enddo
enddo
@ -195,23 +195,23 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_grad1u2_grad2u2_j1b2_test_v(j,i,ipoint) = big_array(ipoint,i,j)
int2_grad1u2_grad2u2_env2_test_v(j,i,ipoint) = big_array(ipoint,i,j)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_grad1u2_grad2u2_j1b2_test_v', wall1 - wall0
print*, ' wall time for int2_grad1u2_grad2u2_env2_test_v (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_PROVIDER [double precision, int2_u2_env2_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [u_12^mu]^2
! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 [u_12^mu]^2
!
END_DOC
@ -219,29 +219,29 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
integer :: i, j, ipoint, i_1s, i_fit
double precision :: r(3), int_fit, expo_fit, coef_fit
double precision :: coef, beta, B_center(3), tmp
double precision :: wall0, wall1,int_j1b
double precision :: wall0, wall1,int_env
double precision, external :: overlap_gauss_r12_ao
double precision, external :: overlap_gauss_r12_ao_with1s
double precision :: factor_ij_1s,beta_ij,center_ij_1s(3),sq_pi_3_2
print*, ' providing int2_u2_j1b2_test ...'
print*, ' providing int2_u2_env2_test ...'
sq_pi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points j1b_pen
provide mu_erf final_grid_points
call wall_time(wall0)
int2_u2_j1b2_test = 0.d0
int2_u2_env2_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, tmp, int_j1b,factor_ij_1s,beta_ij,center_ij_1s) &
!$OMP coef_fit, expo_fit, int_fit, tmp, int_env,factor_ij_1s,beta_ij,center_ij_1s) &
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo,sq_pi_3_2, &
!$OMP List_comb_thr_b3_cent, int2_u2_j1b2_test,ao_abs_comb_b3_j1b,thrsh_cycle_tc)
!$OMP List_comb_thr_b3_cent, int2_u2_env2_test,ao_abs_comb_b3_env,thrsh_cycle_tc)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
@ -257,12 +257,12 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
! i_1s = 1
! --- --- ---
int_j1b = ao_abs_comb_b3_j1b(1,j,i)
if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
int_env = ao_abs_comb_b3_env(1,j,i)
if(dabs(int_env).lt.thrsh_cycle_tc) cycle
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_x_2(i_fit)
coef_fit = coef_gauss_j_mu_x_2(i_fit)
! if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
! if(dabs(coef_fit*int_env*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += coef_fit * int_fit
enddo
@ -275,8 +275,8 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
int_env = ao_abs_comb_b3_env(i_1s,j,i)
! if(dabs(coef)*dabs(int_env).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@ -286,13 +286,13 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
coef_fit = coef_gauss_j_mu_x_2(i_fit)
!DIR$ 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*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
! if(dabs(coef_fit*coef*factor_ij_1s*int_env*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
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
int2_u2_env2_test(j,i,ipoint) = tmp
enddo
enddo
enddo
@ -302,23 +302,23 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_u2_j1b2_test(j,i,ipoint) = int2_u2_j1b2_test(i,j,ipoint)
int2_u2_env2_test(j,i,ipoint) = int2_u2_env2_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_u2_j1b2_test', wall1 - wall0
print*, ' wall time for int2_u2_env2_test (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_PROVIDER [double precision, int2_u_grad1u_x_env2_test, (ao_num,ao_num,n_points_final_grid,3)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 u_12^mu [\grad_1 u_12^mu] r2
! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 u_12^mu [\grad_1 u_12^mu] r2
!
END_DOC
@ -327,27 +327,27 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
double precision :: r(3), int_fit(3), expo_fit, coef_fit
double precision :: coef, beta, B_center(3), dist
double precision :: alpha_1s, alpha_1s_inv, centr_1s(3), expo_coef_1s, coef_tmp
double precision :: tmp_x, tmp_y, tmp_z, int_j1b
double precision :: tmp_x, tmp_y, tmp_z, int_env
double precision :: wall0, wall1, sq_pi_3_2,sq_alpha
print*, ' providing int2_u_grad1u_x_j1b2_test ...'
print*, ' providing int2_u_grad1u_x_env2_test ...'
sq_pi_3_2 = dacos(-1.D0)**(1.d0)
provide mu_erf final_grid_points j1b_pen
provide mu_erf final_grid_points
call wall_time(wall0)
int2_u_grad1u_x_j1b2_test = 0.d0
int2_u_grad1u_x_env2_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, alpha_1s, dist, &
!$OMP alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp, &
!$OMP tmp_x, tmp_y, tmp_z,int_j1b,sq_alpha) &
!$OMP tmp_x, tmp_y, tmp_z,int_env,sq_alpha) &
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_x_j1b2_test,ao_abs_comb_b3_j1b,sq_pi_3_2,thrsh_cycle_tc)
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_x_env2_test,ao_abs_comb_b3_env,sq_pi_3_2,thrsh_cycle_tc)
!$OMP DO
do ipoint = 1, n_points_final_grid
@ -365,8 +365,8 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
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)
if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
int_env = ao_abs_comb_b3_env(i_1s,j,i)
if(dabs(coef)*dabs(int_env).lt.thrsh_cycle_tc)cycle
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)
@ -389,7 +389,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist
coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
sq_alpha = alpha_1s_inv * dsqrt(alpha_1s_inv)
! if(dabs(coef_tmp*int_j1b*sq_pi_3_2*sq_alpha) .lt. thrsh_cycle_tc) cycle
! if(dabs(coef_tmp*int_env*sq_pi_3_2*sq_alpha) .lt. thrsh_cycle_tc) cycle
call NAI_pol_x_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r, int_fit)
@ -402,9 +402,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
enddo
int2_u_grad1u_x_j1b2_test(j,i,ipoint,1) = tmp_x
int2_u_grad1u_x_j1b2_test(j,i,ipoint,2) = tmp_y
int2_u_grad1u_x_j1b2_test(j,i,ipoint,3) = tmp_z
int2_u_grad1u_x_env2_test(j,i,ipoint,1) = tmp_x
int2_u_grad1u_x_env2_test(j,i,ipoint,2) = tmp_y
int2_u_grad1u_x_env2_test(j,i,ipoint,3) = tmp_z
enddo
enddo
enddo
@ -414,24 +414,25 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_u_grad1u_x_j1b2_test(j,i,ipoint,1) = int2_u_grad1u_x_j1b2_test(i,j,ipoint,1)
int2_u_grad1u_x_j1b2_test(j,i,ipoint,2) = int2_u_grad1u_x_j1b2_test(i,j,ipoint,2)
int2_u_grad1u_x_j1b2_test(j,i,ipoint,3) = int2_u_grad1u_x_j1b2_test(i,j,ipoint,3)
int2_u_grad1u_x_env2_test(j,i,ipoint,1) = int2_u_grad1u_x_env2_test(i,j,ipoint,1)
int2_u_grad1u_x_env2_test(j,i,ipoint,2) = int2_u_grad1u_x_env2_test(i,j,ipoint,2)
int2_u_grad1u_x_env2_test(j,i,ipoint,3) = int2_u_grad1u_x_env2_test(i,j,ipoint,3)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_u_grad1u_x_j1b2_test', wall1 - wall0
print*, ' wall time for int2_u_grad1u_x_env2_test (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_PROVIDER [double precision, int2_u_grad1u_env2_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 u_12^mu [\grad_1 u_12^mu]
! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 u_12^mu [\grad_1 u_12^mu]
!
END_DOC
@ -442,31 +443,31 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
double precision :: alpha_1s, alpha_1s_inv, centr_1s(3), expo_coef_1s, tmp
double precision :: wall0, wall1
double precision, external :: NAI_pol_mult_erf_ao_with1s
double precision :: j12_mu_r12,int_j1b
double precision :: j12_mu_r12,int_env
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2
double precision :: beta_ij,center_ij_1s(3),factor_ij_1s
print*, ' providing int2_u_grad1u_j1b2_test ...'
print*, ' providing int2_u_grad1u_env2_test ...'
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points j1b_pen ao_overlap_abs List_comb_thr_b3_cent
provide mu_erf final_grid_points ao_overlap_abs List_comb_thr_b3_cent
call wall_time(wall0)
int2_u_grad1u_j1b2_test = 0.d0
int2_u_grad1u_env2_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, tmp, alpha_1s, dist, &
!$OMP beta_ij,center_ij_1s,factor_ij_1s, &
!$OMP int_j1b,alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp) &
!$OMP int_env,alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
!$OMP ao_prod_dist_grid, ao_prod_sigma, ao_overlap_abs_grid,ao_prod_center,dsqpi_3_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, ao_abs_comb_b3_j1b, &
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_j1b2_test,thrsh_cycle_tc)
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, ao_abs_comb_b3_env, &
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_env2_test,thrsh_cycle_tc)
!$OMP DO
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
@ -484,11 +485,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
! i_1s = 1
! --- --- ---
int_j1b = ao_abs_comb_b3_j1b(1,j,i)
! if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
int_env = ao_abs_comb_b3_env(1,j,i)
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.thrsh_cycle_tc) 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
@ -502,8 +501,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
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)
! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
int_env = ao_abs_comb_b3_env(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)
@ -513,7 +511,6 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
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.thrsh_cycle_tc)cycle
coef_fit = coef_gauss_j_mu_1_erf(i_fit)
alpha_1s = beta + expo_fit
@ -533,7 +530,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
enddo
enddo
int2_u_grad1u_j1b2_test(j,i,ipoint) = tmp
int2_u_grad1u_env2_test(j,i,ipoint) = tmp
enddo
enddo
enddo
@ -543,14 +540,15 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_u_grad1u_j1b2_test(j,i,ipoint) = int2_u_grad1u_j1b2_test(i,j,ipoint)
int2_u_grad1u_env2_test(j,i,ipoint) = int2_u_grad1u_env2_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_u_grad1u_j1b2_test', wall1 - wall0
print*, ' wall time for int2_u_grad1u_env2_test (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---

203
plugins/local/ao_many_one_e_ints/grad2_jmu_modif.irp.f
View File

@ -6,7 +6,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_poin
BEGIN_DOC
!
! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) [1 - erf(mu r12)]^2
! \frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) [1 - erf(mu r12)]^2
!
END_DOC
@ -21,7 +21,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_poin
print*, ' providing int2_grad1u2_grad2u2 ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
provide mu_erf
provide final_grid_points
int2_grad1u2_grad2u2 = 0.d0
@ -44,7 +45,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_poin
expo_fit = expo_gauss_1_erf_x_2(i_fit)
coef_fit = coef_gauss_1_erf_x_2(i_fit)
tmp += -0.25d0 * coef_fit * overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += 0.25d0 * coef_fit * overlap_gauss_r12_ao(r, expo_fit, i, j)
enddo
int2_grad1u2_grad2u2(j,i,ipoint) = tmp
@ -63,17 +64,17 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_poin
enddo
call wall_time(wall1)
print*, ' wall time for int2_grad1u2_grad2u2 =', wall1 - wall0
print*, ' wall time for int2_grad1u2_grad2u2 (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n_points_final_grid)]
BEGIN_PROVIDER [double precision, int2_grad1u2_grad2u2_env2, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [1 - erf(mu r12)]^2
! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 [1 - erf(mu r12)]^2
!
END_DOC
@ -87,21 +88,22 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
double precision, external :: overlap_gauss_r12_ao
double precision, external :: overlap_gauss_r12_ao_with1s
print*, ' providing int2_grad1u2_grad2u2_j1b2 ...'
print*, ' providing int2_grad1u2_grad2u2_env2 ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
provide mu_erf
provide final_grid_points
int2_grad1u2_grad2u2_j1b2 = 0.d0
int2_grad1u2_grad2u2_env2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, &
!$OMP List_all_comb_b3_cent, int2_grad1u2_grad2u2_j1b2)
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, List_env1s_square_size, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_env1s_square_coef, List_env1s_square_expo, &
!$OMP List_env1s_square_cent, int2_grad1u2_grad2u2_env2)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
@ -125,14 +127,14 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
! ---
do i_1s = 2, List_all_comb_b3_size
do i_1s = 2, List_env1s_square_size
coef = List_all_comb_b3_coef (i_1s)
coef = List_env1s_square_coef (i_1s)
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
beta = List_all_comb_b3_expo (i_1s)
B_center(1) = List_all_comb_b3_cent(1,i_1s)
B_center(2) = List_all_comb_b3_cent(2,i_1s)
B_center(3) = List_all_comb_b3_cent(3,i_1s)
beta = List_env1s_square_expo (i_1s)
B_center(1) = List_env1s_square_cent(1,i_1s)
B_center(2) = List_env1s_square_cent(2,i_1s)
B_center(3) = List_env1s_square_cent(3,i_1s)
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
@ -143,7 +145,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
enddo
int2_grad1u2_grad2u2_j1b2(j,i,ipoint) = tmp
int2_grad1u2_grad2u2_env2(j,i,ipoint) = tmp
enddo
enddo
enddo