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Merge branch 'AbdAmmar-dev' into dev

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eginer 2023-01-17 17:15:25 +01:00
commit 6d7c7ab335
64 changed files with 4813 additions and 2233 deletions
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6
bin/qp_convert_output_to_ezfio
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@ -162,11 +162,11 @@ def write_ezfio(res, filename):
# P a r s i n g #
# ~#~#~#~#~#~#~ #
prim_num_max = ezfio.get_ao_basis_ao_prim_num_max()
prim_num_max = max(ezfio.get_ao_basis_ao_prim_num())
ezfio.set_ao_basis_ao_prim_num_max(prim_num_max)
for i in range(len(res.basis)):
coefficient[
i] += [0. for j in range(len(coefficient[i]), prim_num_max)]
coefficient[i] += [0. for j in range(len(coefficient[i]), prim_num_max)]
exponent[i] += [0. for j in range(len(exponent[i]), prim_num_max)]
coefficient = reduce(lambda x, y: x + y, coefficient, [])

4
config/bull.cfg
View File

@ -6,7 +6,7 @@
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : mpiifort -shared-libgcc -shared-intel -fpic
FC : mpiifort -fpic -xCORE-AVX2
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI
@ -31,7 +31,7 @@ OPENMP : 1 ; Append OpenMP flags
# -ftz : Flushes denormal results to zero
#
[OPT]
FCFLAGS : -xCORE-AVX2 -O2 -ip -ftz -g -traceback -qopt-prefetch=5 -qopt-prefetch-issue-excl-hint -unroll-aggressive
FCFLAGS : -O2 -ip -ftz -g -traceback -qopt-prefetch=5 -qopt-prefetch-issue-excl-hint -unroll-aggressive
# Profiling flags
#################
#

66
config/ifort_2019_debug.cfg Normal file
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@ -0,0 +1,66 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL -DSET_NESTED
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FC : -traceback
FCFLAGS : -msse4.2 -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -msse4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -msse4.2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -msse4.2 -check all -debug all -fpe-all=0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

1
ocaml/qp_run.ml
View File

@ -155,6 +155,7 @@ let run slave ?prefix exe ezfio_file =
in
Printf.printf "Wall time: %d:%2.2d:%2.2d" (d*24+h) m s ;
Printf.printf "\n\n";
Unix.sleep 1;
if (exit_code <> 0) then
exit exit_code

2
scripts/compilation/qp_create_ninja
View File

@ -126,7 +126,7 @@ def ninja_create_env_variable(pwd_config_file):
try:
content = ""
with open(libfile,'r') as f:
content = f.read()
content = f.read().replace('\n','')
str_lib += " "+content
except IOError:
pass

6
src/ao_basis/EZFIO.cfg
View File

@ -57,13 +57,13 @@ default: false
[ao_normalized]
type: logical
doc: Use normalized basis functions
doc: Normalize the atomic orbitals
interface: ezfio, provider
default: true
default: false
[primitives_normalized]
type: logical
doc: Use normalized primitive functions
doc: Normalize the primitive basis functions
interface: ezfio, provider
default: true

15
src/ao_basis/aos.irp.f
View File

@ -63,15 +63,14 @@ END_PROVIDER
! Coefficients including the |AO| normalization
END_DOC
do i=1,ao_num
l = ao_shell(i)
ao_coef_normalized(i,:) = shell_coef(l,:) * shell_normalization_factor(l)
end do
double precision :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
integer :: l, powA(3), nz
integer :: l, powA(3)
integer, parameter :: nz=100
integer :: i,j,k
nz=100
ao_coef_normalized(:,:) = ao_coef(:,:)
C_A = 0.d0
do i=1,ao_num
@ -80,7 +79,7 @@ END_PROVIDER
powA(2) = ao_power(i,2)
powA(3) = ao_power(i,3)
! Normalization of the primitives
! GAMESS-type normalization of the primitives
if (primitives_normalized) then
do j=1,ao_prim_num(i)
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j), &
@ -91,6 +90,7 @@ END_PROVIDER
! Normalization of the contracted basis functions
if (ao_normalized) then
norm = 0.d0
l = ao_shell(i)
do j=1,ao_prim_num(i)
do k=1,ao_prim_num(i)
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
@ -98,6 +98,7 @@ END_PROVIDER
enddo
enddo
ao_coef_normalization_factor(i) = 1.d0/dsqrt(norm)
ao_coef_normalized(i,:) *= ao_coef_normalization_factor(i)
else
ao_coef_normalization_factor(i) = 1.d0
endif

105
src/ao_many_one_e_ints/grad2_jmu_manu.irp.f
View File

@ -1,4 +1,6 @@
! ---
BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
@ -13,27 +15,29 @@ 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 :: 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_with1s
double precision :: int_gauss,dsqpi_3_2,int_j1b
double precision :: factor_ij_1s,beta_ij,center_ij_1s(3),sq_pi_3_2
sq_pi_3_2 = (dacos(-1.d0))**(3/2)
print*, ' providing int2_grad1u2_grad2u2_j1b2_test ...'
sq_pi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points_transp j1b_pen List_comb_thr_b3_coef
call wall_time(wall0)
int2_grad1u2_grad2u2_j1b2_test(:,:,:) = 0.d0
int2_grad1u2_grad2u2_j1b2_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,&
!$OMP ao_overlap_abs_grid,sq_pi_3_2)
!$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)
!$OMP DO SCHEDULE(dynamic)
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
@ -41,7 +45,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
if(ao_overlap_abs_grid(j,i) .lt. 1.d-12) then
if(ao_overlap_abs(j,i) .lt. 1.d-12) then
cycle
endif
@ -61,7 +65,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit) * coef
! if(dabs(coef_fit*factor_ij_1s*int_j1b).lt.1.d-10)cycle ! old version
if(dabs(coef_fit*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-3/2)).lt.1.d-12)cycle
if(dabs(coef_fit*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.1.d-10)cycle
! call overlap_gauss_r12_ao_with1s_v(B_center, beta, final_grid_points_transp, &
! expo_fit, i, j, int_fit_v, n_points_final_grid)
@ -91,6 +95,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao_num, n_points_final_grid)]
!
! BEGIN_DOC
@ -109,6 +115,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
double precision, allocatable :: int_fit_v(:),big_array(:,:,:)
double precision, external :: overlap_gauss_r12_ao_with1s
print*, ' providing int2_grad1u2_grad2u2_j1b2_test_v ...'
provide mu_erf final_grid_points_transp j1b_pen
call wall_time(wall0)
@ -123,14 +131,14 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
!$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,&
!$OMP ao_abs_comb_b3_j1b,ao_overlap_abs_grid)
!$OMP ao_abs_comb_b3_j1b,ao_overlap_abs)
!
allocate(int_fit_v(n_points_final_grid))
!$OMP DO SCHEDULE(dynamic)
do i = 1, ao_num
do j = i, ao_num
if(ao_overlap_abs_grid(j,i) .lt. 1.d-12) then
if(ao_overlap_abs(j,i) .lt. 1.d-12) then
cycle
endif
@ -139,7 +147,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-15)cycle
! if(dabs(coef)*dabs(int_j1b).lt.1.d-15)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@ -185,6 +193,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
@ -202,7 +212,10 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
double precision, external :: overlap_gauss_r12_ao
double precision, external :: overlap_gauss_r12_ao_with1s
double precision :: factor_ij_1s,beta_ij,center_ij_1s(3),sq_pi_3_2
sq_pi_3_2 = (dacos(-1.d0))**(3/2)
print*, ' providing int2_u2_j1b2_test ...'
sq_pi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points j1b_pen
call wall_time(wall0)
@ -213,7 +226,7 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
!$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 SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, &
!$OMP final_grid_points, ng_fit_jast,ao_overlap_abs_grid, &
!$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, &
!$OMP List_comb_thr_b3_cent, int2_u2_j1b2_test,ao_abs_comb_b3_j1b)
@ -225,9 +238,6 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
do i = 1, ao_num
do j = i, ao_num
if(ao_overlap_abs_grid(j,i) .lt. 1.d-12) then
cycle
endif
tmp = 0.d0
@ -236,7 +246,7 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-14)cycle
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@ -248,7 +258,7 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
!DIR$ 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)**(-3/2)).lt.1.d-12)cycle
if(dabs(coef_fit*coef*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.1.d-10)cycle
! ---
@ -283,7 +293,7 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (3, ao_num, ao_num, n_points_final_grid)]
BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
!
@ -298,7 +308,10 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (3, ao_num, ao_num
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 :: wall0, wall1, sq_pi_3_2,sq_alpha
sq_pi_3_2 = dacos(-1.D0)**(3/2)
print*, ' providing int2_u_grad1u_x_j1b2_test ...'
sq_pi_3_2 = dacos(-1.D0)**(1.d0)
provide mu_erf final_grid_points j1b_pen
call wall_time(wall0)
@ -310,7 +323,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (3, ao_num, ao_num
!$OMP alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp, &
!$OMP tmp_x, tmp_y, tmp_z,int_j1b,sq_alpha) &
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, &
!$OMP final_grid_points, ng_fit_jast, ao_overlap_abs_grid,&
!$OMP final_grid_points, ng_fit_jast, &
!$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)
@ -323,9 +336,6 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (3, ao_num, ao_num
do i = 1, ao_num
do j = i, ao_num
if(ao_overlap_abs_grid(j,i) .lt. 1.d-12) then
cycle
endif
tmp_x = 0.d0
tmp_y = 0.d0
@ -335,7 +345,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (3, ao_num, ao_num
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.1.d-14)cycle
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)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)
@ -359,7 +369,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (3, ao_num, ao_num
coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
sq_alpha = alpha_1s_inv * dsqrt(alpha_1s_inv)
! if(dabs(coef_tmp*int_j1b) .lt. 1d-10) cycle ! old version
if(dabs(coef_tmp*int_j1b*sq_pi_3_2*sq_alpha) .lt. 1d-14) cycle
if(dabs(coef_tmp*int_j1b*sq_pi_3_2*sq_alpha) .lt. 1d-10) cycle
call NAI_pol_x_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r, int_fit)
@ -372,9 +382,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (3, ao_num, ao_num
enddo
int2_u_grad1u_x_j1b2_test(1,j,i,ipoint) = tmp_x
int2_u_grad1u_x_j1b2_test(2,j,i,ipoint) = tmp_y
int2_u_grad1u_x_j1b2_test(3,j,i,ipoint) = tmp_z
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
enddo
enddo
enddo
@ -384,9 +394,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (3, ao_num, ao_num
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_u_grad1u_x_j1b2_test(1,j,i,ipoint) = int2_u_grad1u_x_j1b2_test(1,i,j,ipoint)
int2_u_grad1u_x_j1b2_test(2,j,i,ipoint) = int2_u_grad1u_x_j1b2_test(2,i,j,ipoint)
int2_u_grad1u_x_j1b2_test(3,j,i,ipoint) = int2_u_grad1u_x_j1b2_test(3,i,j,ipoint)
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)
enddo
enddo
enddo
@ -415,7 +425,10 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
double precision :: j12_mu_r12,int_j1b
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2
double precision :: beta_ij,center_ij_1s(3),factor_ij_1s
dsqpi_3_2 = (dacos(-1.d0))**(3/2)
print*, ' providing int2_u_grad1u_j1b2_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
call wall_time(wall0)
@ -438,7 +451,7 @@ 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-12)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)
@ -449,7 +462,7 @@ 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.1.d-14)cycle
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)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)
@ -461,7 +474,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
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**(-3/2).lt.1.d-15)cycle
if(factor_ij_1s*dabs(coef*int_j1b)*dsqpi_3_2*beta_ij**(-1.5d0).lt.1.d-15)cycle
coef_fit = coef_gauss_j_mu_1_erf(i_fit)
alpha_1s = beta + expo_fit
@ -471,9 +484,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
centr_1s(3) = alpha_1s_inv * (beta * B_center(3) + expo_fit * r(3))
expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist
if(expo_coef_1s .gt. 80.d0) cycle
if(expo_coef_1s .gt. 20.d0) cycle
coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
if(dabs(coef_tmp) .lt. 1d-10) cycle
if(dabs(coef_tmp) .lt. 1d-08) cycle
int_fit = NAI_pol_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r)

34
src/ao_many_one_e_ints/grad2_jmu_modif.irp.f
View File

@ -19,9 +19,11 @@ 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
provide mu_erf final_grid_points j1b_pen
print*, ' providing int2_grad1u2_grad2u2_j1b2 ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
int2_grad1u2_grad2u2_j1b2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
@ -88,7 +90,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
enddo
call wall_time(wall1)
print*, ' wall time for int2_grad1u2_grad2u2_j1b2', wall1 - wall0
print*, ' wall time for int2_grad1u2_grad2u2_j1b2 =', wall1 - wall0
END_PROVIDER
@ -111,9 +113,11 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final
double precision, external :: overlap_gauss_r12_ao
double precision, external :: overlap_gauss_r12_ao_with1s
provide mu_erf final_grid_points j1b_pen
print*, ' providing int2_u2_j1b2 ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
int2_u2_j1b2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
@ -186,7 +190,7 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (3, ao_num, ao_num, n_points_final_grid)]
BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
!
@ -202,9 +206,11 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (3, ao_num, ao_num, n_p
double precision :: tmp_x, tmp_y, tmp_z
double precision :: wall0, wall1
provide mu_erf final_grid_points j1b_pen
print*, ' providing int2_u_grad1u_x_j1b2 ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
int2_u_grad1u_x_j1b2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
@ -278,9 +284,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (3, ao_num, ao_num, n_p
enddo
int2_u_grad1u_x_j1b2(1,j,i,ipoint) = tmp_x
int2_u_grad1u_x_j1b2(2,j,i,ipoint) = tmp_y
int2_u_grad1u_x_j1b2(3,j,i,ipoint) = tmp_z
int2_u_grad1u_x_j1b2(j,i,ipoint,1) = tmp_x
int2_u_grad1u_x_j1b2(j,i,ipoint,2) = tmp_y
int2_u_grad1u_x_j1b2(j,i,ipoint,3) = tmp_z
enddo
enddo
enddo
@ -290,15 +296,15 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (3, ao_num, ao_num, n_p
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_u_grad1u_x_j1b2(1,j,i,ipoint) = int2_u_grad1u_x_j1b2(1,i,j,ipoint)
int2_u_grad1u_x_j1b2(2,j,i,ipoint) = int2_u_grad1u_x_j1b2(2,i,j,ipoint)
int2_u_grad1u_x_j1b2(3,j,i,ipoint) = int2_u_grad1u_x_j1b2(3,i,j,ipoint)
int2_u_grad1u_x_j1b2(j,i,ipoint,1) = int2_u_grad1u_x_j1b2(i,j,ipoint,1)
int2_u_grad1u_x_j1b2(j,i,ipoint,2) = int2_u_grad1u_x_j1b2(i,j,ipoint,2)
int2_u_grad1u_x_j1b2(j,i,ipoint,3) = int2_u_grad1u_x_j1b2(i,j,ipoint,3)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_u_grad1u_x_j1b2', wall1 - wall0
print*, ' wall time for int2_u_grad1u_x_j1b2 = ', wall1 - wall0
END_PROVIDER
@ -320,9 +326,11 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points
double precision :: wall0, wall1
double precision, external :: NAI_pol_mult_erf_ao_with1s
provide mu_erf final_grid_points j1b_pen
print*, ' providing int2_u_grad1u_j1b2 ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
int2_u_grad1u_j1b2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &

22
src/ao_many_one_e_ints/grad2_jmu_modif_vect.irp.f
View File

@ -241,7 +241,7 @@
!
!! ---
!
!BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (3, ao_num, ao_num, n_points_final_grid)]
!BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_points_final_grid, 3)]
!
! BEGIN_DOC
! !
@ -308,7 +308,7 @@
!
! ! ---
!
! int2_u_grad1u_x_j1b2(1,j,i,ipoint) += coef_fit * int_fit_v(ipoint,1)
! int2_u_grad1u_x_j1b2(j,i,ipoint,1) += coef_fit * int_fit_v(ipoint,1)
!
! if(dabs(int_fit_v(ipoint,1)) .gt. 1d-10) then
! i_mask_grid1 += 1
@ -320,7 +320,7 @@
!
! ! ---
!
! int2_u_grad1u_x_j1b2(2,j,i,ipoint) += coef_fit * int_fit_v(ipoint,2)
! int2_u_grad1u_x_j1b2(j,i,ipoint,2) += coef_fit * int_fit_v(ipoint,2)
!
! if(dabs(int_fit_v(ipoint,2)) .gt. 1d-10) then
! i_mask_grid2 += 1
@ -332,7 +332,7 @@
!
! ! ---
!
! int2_u_grad1u_x_j1b2(3,j,i,ipoint) += coef_fit * int_fit_v(ipoint,3)
! int2_u_grad1u_x_j1b2(j,i,ipoint,3) += coef_fit * int_fit_v(ipoint,3)
!
! if(dabs(int_fit_v(ipoint,3)) .gt. 1d-10) then
! i_mask_grid3 += 1
@ -408,15 +408,15 @@
! call NAI_pol_x_mult_erf_ao_with1s_v(i, j, alpha_1s, centr_1s, n_points_final_grid, 1.d+9, r_mask_grid, n_points_final_grid, int_fit_v, n_points_final_grid, i_mask_grid)
!
! do ipoint = 1, i_mask_grid1
! int2_u_grad1u_x_j1b2(1,j,i,n_mask_grid(ipoint,1)) += coef * dexp(-expo_coef_1s * dist(ipoint,1)) * int_fit_v(ipoint,1)
! int2_u_grad1u_x_j1b2(j,i,n_mask_grid(ipoint,1),1) += coef * dexp(-expo_coef_1s * dist(ipoint,1)) * int_fit_v(ipoint,1)
! enddo
!
! do ipoint = 1, i_mask_grid2
! int2_u_grad1u_x_j1b2(2,j,i,n_mask_grid(ipoint,2)) += coef * dexp(-expo_coef_1s * dist(ipoint,2)) * int_fit_v(ipoint,2)
! int2_u_grad1u_x_j1b2(j,i,n_mask_grid(ipoint,2),2) += coef * dexp(-expo_coef_1s * dist(ipoint,2)) * int_fit_v(ipoint,2)
! enddo
!
! do ipoint = 1, i_mask_grid3
! int2_u_grad1u_x_j1b2(3,j,i,n_mask_grid(ipoint,3)) += coef * dexp(-expo_coef_1s * dist(ipoint,3)) * int_fit_v(ipoint,3)
! int2_u_grad1u_x_j1b2(j,i,n_mask_grid(ipoint,3),3) += coef * dexp(-expo_coef_1s * dist(ipoint,3)) * int_fit_v(ipoint,3)
! enddo
!
! enddo
@ -439,15 +439,15 @@
! do ipoint = 1, n_points_final_grid
! do i = 2, ao_num
! do j = 1, i-1
! int2_u_grad1u_x_j1b2(1,j,i,ipoint) = int2_u_grad1u_x_j1b2(1,i,j,ipoint)
! int2_u_grad1u_x_j1b2(2,j,i,ipoint) = int2_u_grad1u_x_j1b2(2,i,j,ipoint)
! int2_u_grad1u_x_j1b2(3,j,i,ipoint) = int2_u_grad1u_x_j1b2(3,i,j,ipoint)
! int2_u_grad1u_x_j1b2(j,i,ipoint,1) = int2_u_grad1u_x_j1b2(i,j,ipoint,1)
! int2_u_grad1u_x_j1b2(j,i,ipoint,2) = int2_u_grad1u_x_j1b2(i,j,ipoint,2)
! int2_u_grad1u_x_j1b2(j,i,ipoint,3) = int2_u_grad1u_x_j1b2(i,j,ipoint,3)
! enddo
! enddo
! enddo
!
! call wall_time(wall1)
! print*, ' wall time for int2_u_grad1u_x_j1b2', wall1 - wall0
! print*, ' wall time for int2_u_grad1u_x_j1b2 =', wall1 - wall0
!
!END_PROVIDER
!

84
src/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f
View File

@ -17,7 +17,10 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num,
double precision :: wall0, wall1
double precision, external :: NAI_pol_mult_erf_ao_with1s
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2
dsqpi_3_2 = (dacos(-1.d0))**(3/2)
print*, ' providing v_ij_erf_rk_cst_mu_j1b_test ...'
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points j1b_pen
call wall_time(wall0)
@ -38,7 +41,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num,
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-12)cycle
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)
@ -46,7 +49,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num,
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)
if(dabs(coef)*dabs(int_j1b).lt.1.d-14)cycle
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
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)
@ -85,54 +88,28 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_nu
! int dr x phi_i(r) phi_j(r) 1s_j1b(r) (erf(mu(R) |r - R|) - 1)/|r - R|
END_DOC
implicit none
integer :: i, j, ipoint
double precision :: wall0, wall1
call wall_time(wall0)
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,1) = x_v_ij_erf_rk_cst_mu_tmp_j1b_test(1,j,i,ipoint)
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,2) = x_v_ij_erf_rk_cst_mu_tmp_j1b_test(2,j,i,ipoint)
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,3) = x_v_ij_erf_rk_cst_mu_tmp_j1b_test(3,j,i,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for x_v_ij_erf_rk_cst_mu_j1b_test', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b_test, (3, ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
! int dr x phi_i(r) phi_j(r) 1s_j1b(r) (erf(mu(R) |r - R|) - 1)/|r - R|
END_DOC
implicit none
integer :: i, j, ipoint, i_1s
double precision :: coef, beta, B_center(3), r(3), ints(3), ints_coulomb(3)
double precision :: tmp_x, tmp_y, tmp_z
double precision :: wall0, wall1
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2,int_j1b,factor_ij_1s,beta_ij,center_ij_1s
dsqpi_3_2 = (dacos(-1.d0))**(3/2)
print*, ' providing x_v_ij_erf_rk_cst_mu_j1b_test ...'
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
provide expo_erfc_mu_gauss ao_prod_sigma ao_prod_center
call wall_time(wall0)
x_v_ij_erf_rk_cst_mu_tmp_j1b_test = 0.d0
x_v_ij_erf_rk_cst_mu_j1b_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, ints, ints_coulomb, &
!$OMP int_j1b, tmp_x, tmp_y, tmp_z,factor_ij_1s,beta_ij,center_ij_1s) &
!$OMP int_j1b, tmp_x, tmp_y, tmp_z,factor_ij_1s,beta_ij,center_ij_1s) &
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b2_size, final_grid_points,&
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo, List_comb_thr_b2_cent, &
!$OMP x_v_ij_erf_rk_cst_mu_tmp_j1b_test, mu_erf,ao_abs_comb_b2_j1b, &
!$OMP x_v_ij_erf_rk_cst_mu_j1b_test, mu_erf,ao_abs_comb_b2_j1b, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma)
! !$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,expo_erfc_mu_gauss)
!$OMP DO
@ -143,7 +120,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b_test, (3, ao_num
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-12)cycle
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-10)cycle
tmp_x = 0.d0
tmp_y = 0.d0
@ -153,7 +130,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b_test, (3, ao_num
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)
if(dabs(coef)*dabs(int_j1b).lt.1.d-14)cycle
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
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)
@ -164,7 +141,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b_test, (3, ao_num
! call gaussian_product(expo_erfc_mu_gauss,r, &
! ao_prod_sigma(j,i),ao_prod_center(1,j,i), &
! factor_ij_1s,beta_ij,center_ij_1s)
! if(dabs(coef * factor_ij_1s*int_j1b*10.d0 * dsqpi_3_2 * beta_ij**(-3/2)).lt.1.d-10)cycle
! if(dabs(coef * factor_ij_1s*int_j1b*10.d0 * dsqpi_3_2 * beta_ij**(-1.5d0)).lt.1.d-10)cycle
! endif
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, ints )
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, ints_coulomb)
@ -174,9 +151,9 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b_test, (3, ao_num
tmp_z += coef * (ints(3) - ints_coulomb(3))
enddo
x_v_ij_erf_rk_cst_mu_tmp_j1b_test(1,j,i,ipoint) = tmp_x
x_v_ij_erf_rk_cst_mu_tmp_j1b_test(2,j,i,ipoint) = tmp_y
x_v_ij_erf_rk_cst_mu_tmp_j1b_test(3,j,i,ipoint) = tmp_z
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,1) = tmp_x
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,2) = tmp_y
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,3) = tmp_z
enddo
enddo
enddo
@ -186,15 +163,15 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b_test, (3, ao_num
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
x_v_ij_erf_rk_cst_mu_tmp_j1b_test(1,j,i,ipoint) = x_v_ij_erf_rk_cst_mu_tmp_j1b_test(1,i,j,ipoint)
x_v_ij_erf_rk_cst_mu_tmp_j1b_test(2,j,i,ipoint) = x_v_ij_erf_rk_cst_mu_tmp_j1b_test(2,i,j,ipoint)
x_v_ij_erf_rk_cst_mu_tmp_j1b_test(3,j,i,ipoint) = x_v_ij_erf_rk_cst_mu_tmp_j1b_test(3,i,j,ipoint)
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,1) = x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,1)
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,2) = x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,2)
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,3) = x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,3)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for x_v_ij_erf_rk_cst_mu_tmp_j1b_test', wall1 - wall0
print*, ' wall time for x_v_ij_erf_rk_cst_mu_j1b_test', wall1 - wall0
END_PROVIDER
@ -218,7 +195,10 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
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))**(3/2)
print*, ' providing v_ij_u_cst_mu_j1b_test ...'
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points j1b_pen
call wall_time(wall0)
@ -244,7 +224,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-12)cycle
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)
@ -252,7 +232,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
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)
if(dabs(coef)*dabs(int_j1b).lt.1.d-14)cycle
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
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)
@ -311,7 +291,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
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))**(3/2)
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points j1b_pen
call wall_time(wall0)
@ -337,7 +317,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-12)cycle
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)
@ -345,7 +325,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
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)
if(dabs(coef)*dabs(int_j1b).lt.1.d-14)cycle
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
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)

56
src/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f
View File

@ -17,9 +17,11 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_po
double precision :: wall0, wall1
double precision, external :: NAI_pol_mult_erf_ao_with1s
provide mu_erf final_grid_points j1b_pen
print *, ' providing v_ij_erf_rk_cst_mu_j1b ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
v_ij_erf_rk_cst_mu_j1b = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
@ -99,51 +101,23 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_
! int dr x phi_i(r) phi_j(r) 1s_j1b(r) (erf(mu(R) |r - R|) - 1)/|r - R|
END_DOC
implicit none
integer :: i, j, ipoint
double precision :: wall0, wall1
call wall_time(wall0)
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,1) = x_v_ij_erf_rk_cst_mu_tmp_j1b(1,j,i,ipoint)
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,2) = x_v_ij_erf_rk_cst_mu_tmp_j1b(2,j,i,ipoint)
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,3) = x_v_ij_erf_rk_cst_mu_tmp_j1b(3,j,i,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for x_v_ij_erf_rk_cst_mu_j1b', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b, (3, ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
! int dr x phi_i(r) phi_j(r) 1s_j1b(r) (erf(mu(R) |r - R|) - 1)/|r - R|
END_DOC
implicit none
integer :: i, j, ipoint, i_1s
double precision :: coef, beta, B_center(3), r(3), ints(3), ints_coulomb(3)
double precision :: tmp_x, tmp_y, tmp_z
double precision :: wall0, wall1
print*, ' providing x_v_ij_erf_rk_cst_mu_j1b ...'
call wall_time(wall0)
x_v_ij_erf_rk_cst_mu_tmp_j1b = 0.d0
x_v_ij_erf_rk_cst_mu_j1b = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, ints, ints_coulomb, &
!$OMP tmp_x, tmp_y, tmp_z) &
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b2_size, final_grid_points,&
!$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, List_all_comb_b2_cent, &
!$OMP x_v_ij_erf_rk_cst_mu_tmp_j1b, mu_erf)
!$OMP x_v_ij_erf_rk_cst_mu_j1b, mu_erf)
!$OMP DO
!do ipoint = 1, 10
do ipoint = 1, n_points_final_grid
@ -195,9 +169,9 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b, (3, ao_num, ao_
! ---
x_v_ij_erf_rk_cst_mu_tmp_j1b(1,j,i,ipoint) = tmp_x
x_v_ij_erf_rk_cst_mu_tmp_j1b(2,j,i,ipoint) = tmp_y
x_v_ij_erf_rk_cst_mu_tmp_j1b(3,j,i,ipoint) = tmp_z
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,1) = tmp_x
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,2) = tmp_y
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,3) = tmp_z
enddo
enddo
enddo
@ -207,15 +181,15 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b, (3, ao_num, ao_
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
x_v_ij_erf_rk_cst_mu_tmp_j1b(1,j,i,ipoint) = x_v_ij_erf_rk_cst_mu_tmp_j1b(1,i,j,ipoint)
x_v_ij_erf_rk_cst_mu_tmp_j1b(2,j,i,ipoint) = x_v_ij_erf_rk_cst_mu_tmp_j1b(2,i,j,ipoint)
x_v_ij_erf_rk_cst_mu_tmp_j1b(3,j,i,ipoint) = x_v_ij_erf_rk_cst_mu_tmp_j1b(3,i,j,ipoint)
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,1) = x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,1)
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,2) = x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,2)
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,3) = x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,3)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for x_v_ij_erf_rk_cst_mu_tmp_j1b', wall1 - wall0
print*, ' wall time for x_v_ij_erf_rk_cst_mu_j1b =', wall1 - wall0
END_PROVIDER
@ -239,9 +213,11 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
double precision, external :: overlap_gauss_r12_ao_with1s
provide mu_erf final_grid_points j1b_pen
print*, ' providing v_ij_u_cst_mu_j1b ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
v_ij_u_cst_mu_j1b = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &

46
src/ao_many_one_e_ints/grad_related_ints.irp.f
View File

@ -17,6 +17,8 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu, (ao_num, ao_num, n_points
double precision :: NAI_pol_mult_erf_ao
print*, ' providing v_ij_erf_rk_cst_mu ...'
provide mu_erf final_grid_points
call wall_time(wall0)
@ -54,7 +56,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu, (ao_num, ao_num, n_points
enddo
call wall_time(wall1)
print*, ' wall time for v_ij_erf_rk_cst_mu ', wall1 - wall0
print*, ' wall time for v_ij_erf_rk_cst_mu = ', wall1 - wall0
END_PROVIDER
@ -73,6 +75,8 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_transp, (n_points_final_gr
double precision :: wall0, wall1
double precision :: NAI_pol_mult_erf_ao
print *, ' providing v_ij_erf_rk_cst_mu_transp ...'
provide mu_erf final_grid_points
call wall_time(wall0)
@ -107,7 +111,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_transp, (n_points_final_gr
enddo
call wall_time(wall1)
print *, ' wall time for v_ij_erf_rk_cst_mu_transp ', wall1 - wall0
print *, ' wall time for v_ij_erf_rk_cst_mu_transp = ', wall1 - wall0
END_PROVIDER
@ -124,6 +128,8 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp, (3, ao_num, ao_num,
double precision :: r(3), ints(3), ints_coulomb(3)
double precision :: wall0, wall1
print*, ' providing x_v_ij_erf_rk_cst_mu_tmp ...'
call wall_time(wall0)
!$OMP PARALLEL &
@ -162,13 +168,13 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp, (3, ao_num, ao_num,
enddo
call wall_time(wall1)
print*, ' wall time for x_v_ij_erf_rk_cst_mu_tmp', wall1 - wall0
print *, ' wall time for x_v_ij_erf_rk_cst_mu_tmp = ', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu, (ao_num, ao_num,n_points_final_grid,3)]
BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/|r - R|
@ -178,6 +184,8 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu, (ao_num, ao_num,n_point
integer :: i, j, ipoint
double precision :: wall0, wall1
print *, ' providing x_v_ij_erf_rk_cst_mu ...'
call wall_time(wall0)
do ipoint = 1, n_points_final_grid
@ -191,7 +199,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu, (ao_num, ao_num,n_point
enddo
call wall_time(wall1)
print *, ' wall time for x_v_ij_erf_rk_cst_mu', wall1 - wall0
print *, ' wall time for x_v_ij_erf_rk_cst_mu = ', wall1 - wall0
END_PROVIDER
@ -207,6 +215,8 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_transp, (ao_num, ao_num,
integer :: i, j, ipoint
double precision :: wall0, wall1
print *, ' providing x_v_ij_erf_rk_cst_mu_transp ...'
call wall_time(wall0)
do ipoint = 1, n_points_final_grid
@ -220,13 +230,13 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_transp, (ao_num, ao_num,
enddo
call wall_time(wall1)
print *, ' wall time for x_v_ij_erf_rk_cst_mu_transp', wall1 - wall0
print *, ' wall time for x_v_ij_erf_rk_cst_mu_transp = ', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_transp_bis, (n_points_final_grid,ao_num, ao_num,3)]
BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_transp_bis, (n_points_final_grid, ao_num, ao_num, 3)]
BEGIN_DOC
! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/|r - R|
@ -236,6 +246,8 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_transp_bis, (n_points_fi
integer :: i, j, ipoint
double precision :: wall0, wall1
print *, ' providing x_v_ij_erf_rk_cst_mu_transp_bis ...'
call wall_time(wall0)
do i = 1, ao_num
@ -249,7 +261,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_transp_bis, (n_points_fi
enddo
call wall_time(wall1)
print *, ' wall time for x_v_ij_erf_rk_cst_mu_transp_bis', wall1 - wall0
print *, ' wall time for x_v_ij_erf_rk_cst_mu_transp_bis = ', wall1 - wall0
END_PROVIDER
@ -268,7 +280,9 @@ BEGIN_PROVIDER [ double precision, d_dx_v_ij_erf_rk_cst_mu_tmp, (3, n_points_fin
double precision :: r(3), ints(3), ints_coulomb(3)
double precision :: wall0, wall1
call wall_time(wall0)
print *, ' providing d_dx_v_ij_erf_rk_cst_mu_tmp ...'
call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
@ -295,7 +309,7 @@ BEGIN_PROVIDER [ double precision, d_dx_v_ij_erf_rk_cst_mu_tmp, (3, n_points_fin
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for d_dx_v_ij_erf_rk_cst_mu_tmp', wall1 - wall0
print *, ' wall time for d_dx_v_ij_erf_rk_cst_mu_tmp = ', wall1 - wall0
END_PROVIDER
@ -315,6 +329,8 @@ BEGIN_PROVIDER [ double precision, d_dx_v_ij_erf_rk_cst_mu, (n_points_final_grid
integer :: i, j, ipoint
double precision :: wall0, wall1
print *, ' providing d_dx_v_ij_erf_rk_cst_mu ...'
call wall_time(wall0)
do i = 1, ao_num
do j = 1, ao_num
@ -327,7 +343,7 @@ BEGIN_PROVIDER [ double precision, d_dx_v_ij_erf_rk_cst_mu, (n_points_final_grid
enddo
call wall_time(wall1)
print *, ' wall time for d_dx_v_ij_erf_rk_cst_mu', wall1 - wall0
print *, ' wall time for d_dx_v_ij_erf_rk_cst_mu = ', wall1 - wall0
END_PROVIDER
@ -348,6 +364,8 @@ BEGIN_PROVIDER [ double precision, x_d_dx_v_ij_erf_rk_cst_mu_tmp, (3, n_points_f
double precision :: r(3), ints(3), ints_coulomb(3)
double precision :: wall0, wall1
print *, ' providing x_d_dx_v_ij_erf_rk_cst_mu_tmp ...'
call wall_time(wall0)
!$OMP PARALLEL &
@ -375,7 +393,7 @@ BEGIN_PROVIDER [ double precision, x_d_dx_v_ij_erf_rk_cst_mu_tmp, (3, n_points_f
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for x_d_dx_v_ij_erf_rk_cst_mu_tmp', wall1 - wall0
print *, ' wall time for x_d_dx_v_ij_erf_rk_cst_mu_tmp = ', wall1 - wall0
END_PROVIDER
@ -395,6 +413,8 @@ BEGIN_PROVIDER [ double precision, x_d_dx_v_ij_erf_rk_cst_mu, (n_points_final_gr
integer :: i, j, ipoint
double precision :: wall0, wall1
print *, ' providing x_d_dx_v_ij_erf_rk_cst_mu ...'
call wall_time(wall0)
do i = 1, ao_num
@ -408,7 +428,7 @@ BEGIN_PROVIDER [ double precision, x_d_dx_v_ij_erf_rk_cst_mu, (n_points_final_gr
enddo
call wall_time(wall1)
print *, ' wall time for x_d_dx_v_ij_erf_rk_cst_mu', wall1 - wall0
print *, ' wall time for x_d_dx_v_ij_erf_rk_cst_mu = ', wall1 - wall0
END_PROVIDER

14
src/ao_many_one_e_ints/listj1b.irp.f
View File

@ -102,6 +102,12 @@ 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
END_PROVIDER
! ---
@ -219,9 +225,11 @@ END_PROVIDER
List_all_comb_b3_coef(i) = (-1.d0)**dble(phase) * facto * dexp(-List_all_comb_b3_coef(i))
enddo
print *, ' 1st coeff & expo of lists'
print*, List_all_comb_b2_coef(1), List_all_comb_b2_expo(1)
print*, List_all_comb_b3_coef(1), List_all_comb_b3_expo(1)
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

4
src/ao_one_e_ints/pot_ao_ints.irp.f
View File

@ -18,6 +18,8 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
double precision :: A_center(3),B_center(3),C_center(3)
double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
ao_integrals_n_e = 0.d0
if (read_ao_integrals_n_e) then
call ezfio_get_ao_one_e_ints_ao_integrals_n_e(ao_integrals_n_e)
@ -36,8 +38,6 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
else
ao_integrals_n_e = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&

28
src/ao_one_e_ints/pseudopot.f90
View File

@ -1950,26 +1950,26 @@ xq(17)=-3.34785456738322
xq(18)=-3.94476404011563
xq(19)=-4.60368244955074
xq(20)=-5.38748089001123
wq(1)= 2.229393645534151E-013
wq(2)= 4.399340992273176E-010
wq(3)= 1.086069370769280E-007
wq(4)= 7.802556478532063E-006
wq(5)= 2.283386360163528E-004
wq(6)= 3.243773342237853E-003
wq(7)= 2.481052088746362E-002
wq(1)= 2.229393645534151D-013
wq(2)= 4.399340992273176D-010
wq(3)= 1.086069370769280D-007
wq(4)= 7.802556478532063D-006
wq(5)= 2.283386360163528D-004
wq(6)= 3.243773342237853D-003
wq(7)= 2.481052088746362D-002
wq(8)= 0.109017206020022
wq(9)= 0.286675505362834
wq(10)= 0.462243669600610
wq(11)= 0.462243669600610
wq(12)= 0.286675505362834
wq(13)= 0.109017206020022
wq(14)= 2.481052088746362E-002
wq(15)= 3.243773342237853E-003
wq(16)= 2.283386360163528E-004
wq(17)= 7.802556478532063E-006
wq(18)= 1.086069370769280E-007
wq(19)= 4.399340992273176E-010
wq(20)= 2.229393645534151E-013
wq(14)= 2.481052088746362D-002
wq(15)= 3.243773342237853D-003
wq(16)= 2.283386360163528D-004
wq(17)= 7.802556478532063D-006
wq(18)= 1.086069370769280D-007
wq(19)= 4.399340992273176D-010
wq(20)= 2.229393645534151D-013
npts=20
! call gauher(xq,wq,npts)

90
src/ao_tc_eff_map/fit_j.irp.f
View File

@ -123,6 +123,36 @@ END_PROVIDER
expo_gauss_j_mu_x(i) = tmp * expo_gauss_j_mu_x(i)
enddo
elseif(ng_fit_jast .eq. 7) then
coef_gauss_j_mu_x = (/ -0.01756495d0 , -0.01023623d0 , -0.06548959d0 , -0.03539446d0 , -0.17150646d0 , -0.15071096d0 , -0.11326834d0 /)
expo_gauss_j_mu_x = (/ 9.88572565d+02, 1.21363371d+04, 3.69794870d+01, 1.67364529d+02, 3.03962934d+00, 1.27854005d+00, 9.76383343d+00 /)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_j_mu_x(i) = tmp * expo_gauss_j_mu_x(i)
enddo
elseif(ng_fit_jast .eq. 8) then
coef_gauss_j_mu_x = (/ -0.11489205d0 , -0.16008968d0 , -0.12892456d0 , -0.04250838d0 , -0.0718451d0 , -0.02394051d0 , -0.00913353d0 , -0.01285182d0 /)
expo_gauss_j_mu_x = (/ 6.97632442d+00, 2.56010878d+00, 1.22760977d+00, 7.47697124d+01, 2.16104215d+01, 2.96549728d+02, 1.40773328d+04, 1.43335159d+03 /)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_j_mu_x(i) = tmp * expo_gauss_j_mu_x(i)
enddo
!elseif(ng_fit_jast .eq. 9) then
! coef_gauss_j_mu_x = (/ /)
! expo_gauss_j_mu_x = (/ /)
! tmp = mu_erf * mu_erf
! do i = 1, ng_fit_jast
! expo_gauss_j_mu_x(i) = tmp * expo_gauss_j_mu_x(i)
! enddo
elseif(ng_fit_jast .eq. 20) then
ASSERT(n_max_fit_slat == 20)
@ -224,6 +254,36 @@ END_PROVIDER
expo_gauss_j_mu_x_2(i) = tmp * expo_gauss_j_mu_x_2(i)
enddo
elseif(ng_fit_jast .eq. 7) then
coef_gauss_j_mu_x_2 = (/ 0.05202849d0 , 0.01031081d0 , 0.04699157d0 , 0.01451002d0 , 0.07442576d0 , 0.02692033d0 , 0.09311842d0 /)
expo_gauss_j_mu_x_2 = (/ 3.04469415d+00, 1.40682034d+04, 7.45960945d+01, 1.43067466d+03, 2.16815661d+01, 2.95750306d+02, 7.23471236d+00 /)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_j_mu_x_2(i) = tmp * expo_gauss_j_mu_x_2(i)
enddo
elseif(ng_fit_jast .eq. 8) then
coef_gauss_j_mu_x_2 = (/ 0.00942115d0 , 0.07332421d0 , 0.0508308d0 , 0.08204949d0 , 0.0404099d0 , 0.03201288d0 , 0.01911313d0 , 0.01114732d0 /)
expo_gauss_j_mu_x_2 = (/ 1.56957321d+04, 1.52867810d+01, 4.36016903d+01, 5.96818956d+00, 2.85535269d+00, 1.36064008d+02, 4.71968910d+02, 1.92022350d+03 /)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_j_mu_x_2(i) = tmp * expo_gauss_j_mu_x_2(i)
enddo
!elseif(ng_fit_jast .eq. 9) then
! coef_gauss_j_mu_x_2 = (/ /)
! expo_gauss_j_mu_x_2 = (/ /)
!
! tmp = mu_erf * mu_erf
! do i = 1, ng_fit_jast
! expo_gauss_j_mu_x_2(i) = tmp * expo_gauss_j_mu_x_2(i)
! enddo
elseif(ng_fit_jast .eq. 20) then
ASSERT(n_max_fit_slat == 20)
@ -328,6 +388,36 @@ END_PROVIDER
expo_gauss_j_mu_1_erf(i) = tmp * expo_gauss_j_mu_1_erf(i)
enddo
elseif(ng_fit_jast .eq. 7) then
coef_gauss_j_mu_1_erf = (/ -0.11853067d0 , -0.01522824d0 , -0.07419098d0 , -0.022202d0 , -0.12242283d0 , -0.04177571d0 , -0.16983107d0 /)
expo_gauss_j_mu_1_erf = (/ 2.74057056d+00, 1.37626591d+04, 6.65578663d+01, 1.34693031d+03, 1.90547699d+01, 2.69445390d+02, 6.31845879d+00/)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_j_mu_1_erf(i) = tmp * expo_gauss_j_mu_1_erf(i)
enddo
elseif(ng_fit_jast .eq. 8) then
coef_gauss_j_mu_1_erf = (/ -0.12263328d0 , -0.04965255d0 , -0.15463564d0 , -0.09675781d0 , -0.0807023d0 , -0.02923298d0 , -0.01381381d0 , -0.01675923d0 /)
expo_gauss_j_mu_1_erf = (/ 1.36101994d+01, 1.24908367d+02, 5.29061388d+00, 2.60692516d+00, 3.93396935d+01, 4.43071610d+02, 1.54902240d+04, 1.85170446d+03 /)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_j_mu_1_erf(i) = tmp * expo_gauss_j_mu_1_erf(i)
enddo
!elseif(ng_fit_jast .eq. 9) then
! coef_gauss_j_mu_1_erf = (/ /)
! expo_gauss_j_mu_1_erf = (/ /)
! tmp = mu_erf * mu_erf
! do i = 1, ng_fit_jast
! expo_gauss_j_mu_1_erf(i) = tmp * expo_gauss_j_mu_1_erf(i)
! enddo
elseif(ng_fit_jast .eq. 20) then
ASSERT(n_max_fit_slat == 20)

155
src/ao_tc_eff_map/potential.irp.f
View File

@ -1,59 +1,79 @@
! ---
BEGIN_PROVIDER [integer, n_gauss_eff_pot]
implicit none
BEGIN_DOC
! number of gaussians to represent the effective potential :
!
! V(mu,r12) = -0.25 * (1 - erf(mu*r12))^2 + 1/(\sqrt(pi)mu) * exp(-(mu*r12)^2)
!
! Here (1 - erf(mu*r12))^2 is expanded in Gaussians as Eqs A11-A20 in JCP 154, 084119 (2021)
END_DOC
n_gauss_eff_pot = n_max_fit_slat + 1
BEGIN_DOC
! number of gaussians to represent the effective potential :
!
! V(mu,r12) = -0.25 * (1 - erf(mu*r12))^2 + 1/(\sqrt(pi)mu) * exp(-(mu*r12)^2)
!
! Here (1 - erf(mu*r12))^2 is expanded in Gaussians as Eqs A11-A20 in JCP 154, 084119 (2021)
END_DOC
implicit none
n_gauss_eff_pot = ng_fit_jast + 1
END_PROVIDER
! ---
BEGIN_PROVIDER [integer, n_gauss_eff_pot_deriv]
implicit none
BEGIN_DOC
! V(r12) = -(1 - erf(mu*r12))^2 is expanded in Gaussians as Eqs A11-A20 in JCP 154, 084119 (2021)
END_DOC
n_gauss_eff_pot_deriv = n_max_fit_slat
BEGIN_DOC
! V(r12) = -(1 - erf(mu*r12))^2 is expanded in Gaussians as Eqs A11-A20 in JCP 154, 084119 (2021)
END_DOC
implicit none
n_gauss_eff_pot_deriv = ng_fit_jast
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, expo_gauss_eff_pot, (n_gauss_eff_pot)]
&BEGIN_PROVIDER [double precision, coef_gauss_eff_pot, (n_gauss_eff_pot)]
implicit none
BEGIN_DOC
! Coefficients and exponents of the Fit on Gaussians of V(X) = -(1 - erf(mu*X))^2 + 1/(\sqrt(pi)mu) * exp(-(mu*X)^2)
!
! V(X) = \sum_{i=1,n_gauss_eff_pot} coef_gauss_eff_pot(i) * exp(-expo_gauss_eff_pot(i) * X^2)
!
! Relies on the fit proposed in Eqs A11-A20 in JCP 154, 084119 (2021)
END_DOC
include 'constants.include.F'
integer :: i
! fit of the -0.25 * (1 - erf(mu*x))^2 with n_max_fit_slat gaussians
do i = 1, n_max_fit_slat
expo_gauss_eff_pot(i) = expo_gauss_1_erf_x_2(i)
coef_gauss_eff_pot(i) = -0.25d0 * coef_gauss_1_erf_x_2(i) ! -1/4 * (1 - erf(mu*x))^2
enddo
! Analytical Gaussian part of the potential: + 1/(\sqrt(pi)mu) * exp(-(mu*x)^2)
expo_gauss_eff_pot(n_max_fit_slat+1) = mu_erf * mu_erf
coef_gauss_eff_pot(n_max_fit_slat+1) = 1.d0 * mu_erf * inv_sq_pi
BEGIN_DOC
! Coefficients and exponents of the Fit on Gaussians of V(X) = -(1 - erf(mu*X))^2 + 1/(\sqrt(pi)mu) * exp(-(mu*X)^2)
!
! V(X) = \sum_{i=1,n_gauss_eff_pot} coef_gauss_eff_pot(i) * exp(-expo_gauss_eff_pot(i) * X^2)
!
! Relies on the fit proposed in Eqs A11-A20 in JCP 154, 084119 (2021)
END_DOC
include 'constants.include.F'
implicit none
integer :: i
! fit of the -0.25 * (1 - erf(mu*x))^2 with n_max_fit_slat gaussians
do i = 1, ng_fit_jast
expo_gauss_eff_pot(i) = expo_gauss_1_erf_x_2(i)
coef_gauss_eff_pot(i) = -0.25d0 * coef_gauss_1_erf_x_2(i) ! -1/4 * (1 - erf(mu*x))^2
enddo
! Analytical Gaussian part of the potential: + 1/(\sqrt(pi)mu) * exp(-(mu*x)^2)
expo_gauss_eff_pot(ng_fit_jast+1) = mu_erf * mu_erf
coef_gauss_eff_pot(ng_fit_jast+1) = 1.d0 * mu_erf * inv_sq_pi
END_PROVIDER
! ---
double precision function eff_pot_gauss(x, mu)
BEGIN_DOC
! V(mu,r12) = -0.25 * (1 - erf(mu*r12))^2 + 1/(\sqrt(pi)mu) * exp(-(mu*r12)^2)
END_DOC
implicit none
double precision, intent(in) :: x, mu
eff_pot_gauss = mu/dsqrt(dacos(-1.d0)) * dexp(-mu*mu*x*x) - 0.25d0 * (1.d0 - derf(mu*x))**2.d0
double precision function eff_pot_gauss(x,mu)
implicit none
BEGIN_DOC
! V(mu,r12) = -0.25 * (1 - erf(mu*r12))^2 + 1/(\sqrt(pi)mu) * exp(-(mu*r12)^2)
END_DOC
double precision, intent(in) :: x,mu
eff_pot_gauss = mu/dsqrt(dacos(-1.d0)) * dexp(-mu*mu*x*x) - 0.25d0 * (1.d0 - derf(mu*x))**2.d0
end
! -------------------------------------------------------------------------------------------------
! ---
@ -129,16 +149,19 @@ END_PROVIDER
! ---
double precision function fit_1_erf_x(x)
implicit none
double precision, intent(in) :: x
BEGIN_DOC
! fit_1_erf_x(x) = \sum_i c_i exp (-alpha_i x^2) \approx (1 - erf(mu*x))
END_DOC
integer :: i
fit_1_erf_x = 0.d0
do i = 1, n_max_fit_slat
fit_1_erf_x += dexp(-expo_gauss_1_erf_x(i) *x*x) * coef_gauss_1_erf_x(i)
enddo
BEGIN_DOC
! fit_1_erf_x(x) = \sum_i c_i exp (-alpha_i x^2) \approx (1 - erf(mu*x))
END_DOC
implicit none
integer :: i
double precision, intent(in) :: x
fit_1_erf_x = 0.d0
do i = 1, n_max_fit_slat
fit_1_erf_x += dexp(-expo_gauss_1_erf_x(i) *x*x) * coef_gauss_1_erf_x(i)
enddo
end
@ -209,6 +232,36 @@ end
expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
enddo
elseif(ng_fit_jast .eq. 7) then
coef_gauss_1_erf_x_2 = (/ 0.0213619d0 , 0.03221511d0 , 0.29966689d0 , 0.19178934d0 , 0.06154732d0 , 0.28214555d0 , 0.11125985d0 /)
expo_gauss_1_erf_x_2 = (/ 1.34727067d+04, 1.27166613d+03, 5.52584567d+00, 1.67753218d+01, 2.46145691d+02, 2.47971820d+00, 5.95141293d+01 /)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
enddo
elseif(ng_fit_jast .eq. 8) then
coef_gauss_1_erf_x_2 = (/ 0.28189124d0 , 0.19518669d0 , 0.12161735d0 , 0.24257438d0 , 0.07309656d0 , 0.042435d0 , 0.01926109d0 , 0.02393415d0 /)
expo_gauss_1_erf_x_2 = (/ 4.69795903d+00, 1.21379451d+01, 3.55527053d+01, 2.39227172d+00, 1.14827721d+02, 4.16320213d+02, 1.52813587d+04, 1.78516557d+03 /)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
enddo
!elseif(ng_fit_jast .eq. 9) then
! coef_gauss_1_erf_x_2 = (/ /)
! expo_gauss_1_erf_x_2 = (/ /)
! tmp = mu_erf * mu_erf
! do i = 1, ng_fit_jast
! expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
! enddo
elseif(ng_fit_jast .eq. 20) then
ASSERT(n_max_fit_slat == 20)

54
src/bi_ort_ints/semi_num_ints_mo.irp.f
View File

@ -107,14 +107,16 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3,
integer :: i, j, ipoint
double precision :: wall0, wall1
print *, ' providing int2_grad1_u12_ao_transp ...'
call wall_time(wall0)
if(test_cycle_tc)then
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num
int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao_test(1,j,i,ipoint)
int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao_test(2,j,i,ipoint)
int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao_test(3,j,i,ipoint)
int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,1)
int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,2)
int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,3)
enddo
enddo
enddo
@ -122,9 +124,9 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3,
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num
int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao(1,j,i,ipoint)
int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao(2,j,i,ipoint)
int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao(3,j,i,ipoint)
int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao(j,i,ipoint,1)
int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao(j,i,ipoint,2)
int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao(j,i,ipoint,3)
enddo
enddo
enddo
@ -192,9 +194,9 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_t, (n_points_final_grid, 3,
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num
int2_grad1_u12_ao_t(ipoint,1,j,i) = int2_grad1_u12_ao(1,j,i,ipoint)
int2_grad1_u12_ao_t(ipoint,2,j,i) = int2_grad1_u12_ao(2,j,i,ipoint)
int2_grad1_u12_ao_t(ipoint,3,j,i) = int2_grad1_u12_ao(3,j,i,ipoint)
int2_grad1_u12_ao_t(ipoint,1,j,i) = int2_grad1_u12_ao(j,i,ipoint,1)
int2_grad1_u12_ao_t(ipoint,2,j,i) = int2_grad1_u12_ao(j,i,ipoint,2)
int2_grad1_u12_ao_t(ipoint,3,j,i) = int2_grad1_u12_ao(j,i,ipoint,3)
enddo
enddo
enddo
@ -203,40 +205,6 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo, (3, mo_num, mo_num, n_points_final_grid)]
BEGIN_DOC
!
! int2_grad1_u12_bimo(:,k,i,ipoint) = \int dr2 [-1 * \grad_r1 J(r1,r2)] \chi_k(r2) \phi_i(r2)
!
END_DOC
implicit none
integer :: ipoint
print*,'Wrong !!'
stop
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &
!$OMP SHARED (n_points_final_grid,int2_grad1_u12_ao,int2_grad1_u12_bimo)
!$OMP DO SCHEDULE (dynamic)
do ipoint = 1, n_points_final_grid
call ao_to_mo_bi_ortho( int2_grad1_u12_ao (1,1,1,ipoint), size(int2_grad1_u12_ao , 2) &
, int2_grad1_u12_bimo(1,1,1,ipoint), size(int2_grad1_u12_bimo, 2) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao (2,1,1,ipoint), size(int2_grad1_u12_ao , 2) &
, int2_grad1_u12_bimo(2,1,1,ipoint), size(int2_grad1_u12_bimo, 2) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao (3,1,1,ipoint), size(int2_grad1_u12_ao , 2) &
, int2_grad1_u12_bimo(3,1,1,ipoint), size(int2_grad1_u12_bimo, 2) )
enddo
!$OMP END DO
!$OMP END PARALLEL
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp, (n_points_final_grid, 3, mo_num, mo_num)]
implicit none

55
src/bi_ortho_mos/bi_density.irp.f
View File

@ -2,49 +2,68 @@
! ---
BEGIN_PROVIDER [double precision, TCSCF_bi_ort_dm_ao_alpha, (ao_num, ao_num) ]
BEGIN_DOC
! TCSCF_bi_ort_dm_ao_alpha(i,j) = <Chi_0| a^dagger_i,alpha a_j,alpha |Phi_0> where i,j are AO basis.
!
! This is the equivalent of the alpha density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
END_DOC
implicit none
BEGIN_DOC
! TCSCF_bi_ort_dm_ao_alpha(i,j) = <Chi_0| a^dagger_i,alpha a_j,alpha |Phi_0> where i,j are AO basis.
!
! This is the equivalent of the alpha density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
END_DOC
PROVIDE mo_l_coef mo_r_coef
call dgemm( 'N', 'T', ao_num, ao_num, elec_alpha_num, 1.d0 &
, mo_l_coef, size(mo_l_coef, 1), mo_r_coef, size(mo_r_coef, 1) &
!, mo_r_coef, size(mo_r_coef, 1), mo_l_coef, size(mo_l_coef, 1) &
, 0.d0, TCSCF_bi_ort_dm_ao_alpha, size(TCSCF_bi_ort_dm_ao_alpha, 1) )
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, TCSCF_bi_ort_dm_ao_beta, (ao_num, ao_num) ]
BEGIN_DOC
! TCSCF_bi_ort_dm_ao_beta(i,j) = <Chi_0| a^dagger_i,beta a_j,beta |Phi_0> where i,j are AO basis.
!
! This is the equivalent of the beta density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
END_DOC
implicit none
BEGIN_DOC
! TCSCF_bi_ort_dm_ao_beta(i,j) = <Chi_0| a^dagger_i,beta a_j,beta |Phi_0> where i,j are AO basis.
!
! This is the equivalent of the beta density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
END_DOC
PROVIDE mo_l_coef mo_r_coef
call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
, mo_l_coef, size(mo_l_coef, 1), mo_r_coef, size(mo_r_coef, 1) &
!, mo_r_coef, size(mo_r_coef, 1), mo_l_coef, size(mo_l_coef, 1) &
, 0.d0, TCSCF_bi_ort_dm_ao_beta, size(TCSCF_bi_ort_dm_ao_beta, 1) )
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, TCSCF_bi_ort_dm_ao, (ao_num, ao_num) ]
BEGIN_DOC
! TCSCF_bi_ort_dm_ao(i,j) = <Chi_0| a^dagger_i,beta+alpha a_j,beta+alpha |Phi_0> where i,j are AO basis.
!
! This is the equivalent of the total electronic density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
END_DOC
implicit none
BEGIN_DOC
! TCSCF_bi_ort_dm_ao(i,j) = <Chi_0| a^dagger_i,beta+alpha a_j,beta+alpha |Phi_0> where i,j are AO basis.
!
! This is the equivalent of the total electronic density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
END_DOC
ASSERT ( size(TCSCF_bi_ort_dm_ao, 1) == size(TCSCF_bi_ort_dm_ao_alpha, 1) )
if( elec_alpha_num==elec_beta_num ) then
PROVIDE mo_l_coef mo_r_coef
ASSERT(size(TCSCF_bi_ort_dm_ao, 1) == size(TCSCF_bi_ort_dm_ao_alpha, 1))
if(elec_alpha_num==elec_beta_num) then
TCSCF_bi_ort_dm_ao = TCSCF_bi_ort_dm_ao_alpha + TCSCF_bi_ort_dm_ao_alpha
else
ASSERT ( size(TCSCF_bi_ort_dm_ao, 1) == size(TCSCF_bi_ort_dm_ao_beta, 1))
ASSERT(size(TCSCF_bi_ort_dm_ao, 1) == size(TCSCF_bi_ort_dm_ao_beta, 1))
TCSCF_bi_ort_dm_ao = TCSCF_bi_ort_dm_ao_alpha + TCSCF_bi_ort_dm_ao_beta
endif
END_PROVIDER
! ---

4
src/csf/cfgCI_utils.c
View File

@ -253,9 +253,9 @@ void generateAllBFs(int64_t Isomo, int64_t MS, Tree *bftree, int *NBF, int *NSOM
buildTreeDriver(bftree, *NSOMO, MS, NBF);
}
void ortho_qr_csf(double *overlapMatrix, int lda, double *orthoMatrix, int rows, int cols);
//void ortho_qr_csf(double *overlapMatrix, int lda, double *orthoMatrix, int rows, int cols);
// QR to orthogonalize CSFs does not work
//void gramSchmidt_qp(double *overlapMatrix, int rows, int cols, double *orthoMatrix){
// int i,j;
// //for(j=0;j<cols;++j){

1275
src/csf/configuration_CI_sigma_helpers.irp.f
View File

File diff suppressed because it is too large Load Diff

1
src/csf/conversion.irp.f
View File

@ -114,6 +114,7 @@ subroutine convertWFfromCSFtoDET(N_st,psi_coef_cfg_in, psi_coef_det)
integer :: idx
integer MS
MS = elec_alpha_num-elec_beta_num
!print *,"size=",size(tmp_psi_coef_det,1)," ",size(tmp_psi_coef_det,2)
countcsf = 0

437
src/csf/obtain_I_foralpha.irp.f
View File

@ -38,6 +38,7 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
integer :: holetype(mo_num)
integer :: end_index
integer :: Nsomo_I
integer :: listall(N_int*bit_kind_size), nelall
!
! 2 2 1 1 0 0 : 1 1 0 0 0 0
@ -65,9 +66,12 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
! Since CFGs are sorted wrt to seniority
! we don't have to search the full CFG list
Isomo = givenI(1,1)
Idomo = givenI(1,2)
Nsomo_I = POPCNT(Isomo)
Nsomo_I = 0
do i=1,N_int
Isomo = givenI(i,1)
Idomo = givenI(i,2)
Nsomo_I += POPCNT(Isomo)
end do
end_index = min(N_configuration,cfg_seniority_index(min(Nsomo_I+6,elec_num))-1)
if(end_index .LT. 0) end_index= N_configuration
!end_index = N_configuration
@ -83,17 +87,24 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
! idxs_connectedI(nconnectedI)=i
! cycle
!endif
Isomo = givenI(1,1)
Idomo = givenI(1,2)
Jsomo = psi_configuration(1,1,i)
Jdomo = psi_configuration(1,2,i)
diffSOMO = IEOR(Isomo,Jsomo)
ndiffSOMO = POPCNT(diffSOMO)
diffDOMO = IEOR(Idomo,Jdomo)
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffDOMO = POPCNT(diffDOMO)
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
ndiffSOMO = 0
ndiffDOMO = 0
nxordiffSOMODOMO = 0
do ii=1,N_int
Isomo = givenI(ii,1)
Idomo = givenI(ii,2)
Jsomo = psi_configuration(ii,1,i)
Jdomo = psi_configuration(ii,2,i)
diffSOMO = IEOR(Isomo,Jsomo)
ndiffSOMO += POPCNT(diffSOMO)
diffDOMO = IEOR(Idomo,Jdomo)
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffDOMO += POPCNT(diffDOMO)
nxordiffSOMODOMO += POPCNT(xordiffSOMODOMO)
nxordiffSOMODOMO += POPCNT(diffSOMO) + POPCNT(diffDOMO)
end do
if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
!-------
! MONO |
@ -144,25 +155,45 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
! find out all pq holes possible
nholes = 0
! holes in SOMO
Isomo = psi_configuration(1,1,i)
Idomo = psi_configuration(1,2,i)
do iii = 1,n_act_orb
ii = list_act(iii)
if(POPCNT(IAND(Isomo,IBSET(0_8,ii-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = ii
holetype(nholes) = 1
endif
!Isomo = psi_configuration(1,1,i)
!Idomo = psi_configuration(1,2,i)
!do iii = 1,n_act_orb
! ii = list_act(iii)
! if(POPCNT(IAND(Isomo,IBSET(0_8,ii-1))) .EQ. 1) then
! nholes += 1
! listholes(nholes) = ii
! holetype(nholes) = 1
! endif
!end do
call bitstring_to_list(psi_configuration(1,1,i),listall,nelall,N_int)
do iii=1,nelall
nholes += 1
listholes(nholes) = listall(iii)
holetype(nholes) = 1
end do
! holes in DOMO
do iii = 1,n_act_orb
ii = list_act(iii)
if(POPCNT(IAND(Idomo,IBSET(0_8,ii-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = ii
holetype(nholes) = 2
endif
!do iii = 1,n_act_orb
! ii = list_act(iii)
! if(POPCNT(IAND(Idomo,IBSET(0_8,ii-1))) .EQ. 1) then
! nholes += 1
! listholes(nholes) = ii
! holetype(nholes) = 2
! endif
!end do
call bitstring_to_list(psi_configuration(1,2,i),listall,nelall,N_int)
do iii=1,nelall
if(listall(iii) .gt. n_core_orb)then
nholes += 1
listholes(nholes) = listall(iii)
holetype(nholes) = 2
endif
end do
ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1)*nholes)
endif
end do
@ -199,6 +230,8 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
integer*8 :: Isomo
integer*8 :: Jdomo
integer*8 :: Jsomo
integer(bit_kind) :: Jcfg(N_int,2)
integer(bit_kind) :: Icfg(N_int,2)
integer*8 :: IJsomo
integer*8 :: diffSOMO
integer*8 :: diffDOMO
@ -209,132 +242,261 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
integer :: iii,ii,i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp,nholes
integer :: listholes(mo_num)
integer :: holetype(mo_num)
integer :: end_index
integer :: Nsomo_alpha
integer :: end_index, ishift
integer :: Nsomo_alpha, pp,qq, nperm, iint, ipos
integer*8 :: MS
integer :: exc(0:2,2,2), tz, m, n, high, low
integer :: listall(N_int*bit_kind_size), nelall
integer :: nconnectedExtradiag, nconnectedDiag
integer(bit_kind) :: hole, particle, tmp
MS = elec_alpha_num-elec_beta_num
nconnectedExtradiag=0
nconnectedDiag=0
nconnectedI = 0
end_index = N_configuration
! Since CFGs are sorted wrt to seniority
! we don't have to search the full CFG list
Isomo = Ialpha(1,1)
Idomo = Ialpha(1,2)
Nsomo_alpha = POPCNT(Isomo)
!Isomo = Ialpha(1,1)
!Idomo = Ialpha(1,2)
!Nsomo_alpha = POPCNT(Isomo)
Icfg = Ialpha
Nsomo_alpha = 0
!print *," Ialpha="
do ii=1,N_int
Isomo = Ialpha(ii,1)
Idomo = Ialpha(ii,2)
Nsomo_alpha += POPCNT(Isomo)
!print *,Isomo, Idomo, "Nsomo=",Nsomo_alpha
end do
end_index = min(N_configuration,cfg_seniority_index(min(Nsomo_alpha+4,elec_num))-1)
if(end_index .LT. 0) end_index= N_configuration
if(end_index .LT. 0 .OR. end_index .lt. idxI) end_index= N_configuration
end_index = N_configuration
p = 0
q = 0
if (N_int > 1) stop 'obtain_connected_i_foralpha : N_int > 1'
!if (N_int > 1) stop 'obtain_connected_i_foralpha : N_int > 1'
do i=idxI,end_index
Isomo = Ialpha(1,1)
Idomo = Ialpha(1,2)
Jsomo = psi_configuration(1,1,i)
Jdomo = psi_configuration(1,2,i)
! Check for Minimal alpha electrons (MS)
if(POPCNT(Isomo).lt.MS)then
if(Nsomo_alpha .lt. MS)then
cycle
endif
diffSOMO = IEOR(Isomo,Jsomo)
ndiffSOMO = POPCNT(diffSOMO)
!if(idxI.eq.1)then
! print *," \t idxI=",i," diffS=",ndiffSOMO," popJs=", POPCNT(Jsomo)," popIs=",POPCNT(Isomo)
ndiffSOMO = 0
ndiffDOMO = 0
nxordiffSOMODOMO = 0
nsomoJ=0
nsomoalpha=0
do ii=1,N_int
Isomo = Ialpha(ii,1)
Idomo = Ialpha(ii,2)
Jsomo = psi_configuration(ii,1,i)
Jdomo = psi_configuration(ii,2,i)
nsomoJ += POPCNT(Jsomo)
nsomoalpha += POPCNT(Isomo)
diffSOMO = IEOR(Isomo,Jsomo)
ndiffSOMO += POPCNT(diffSOMO)
diffDOMO = IEOR(Idomo,Jdomo)
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffDOMO += POPCNT(diffDOMO)
nxordiffSOMODOMO += POPCNT(xordiffSOMODOMO)
nxordiffSOMODOMO += POPCNT(diffSOMO) + POPCNT(diffDOMO)
end do
!if(idxI.eq.218)then
! print *,"I=",idxI,"Nsomo_alpha=",Nsomo_alpha,"nxordiffSOMODOMO(4)=",nxordiffSOMODOMO, " ndiffSOMO(2)=",ndiffSOMO, " ndiffDOMO=",ndiffDOMO
!endif
diffDOMO = IEOR(Idomo,Jdomo)
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffDOMO = POPCNT(diffDOMO)
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
!Jcfg = psi_configuration(:,:,i)
!print *,"nxordiffSOMODOMO(4)=",nxordiffSOMODOMO, " ndiffSOMO(2)=",ndiffSOMO
if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
select case(ndiffDOMO)
case (0)
! SOMO -> VMO
!print *,"obt SOMO -> VMO"
extyp = 3
IJsomo = IEOR(Isomo, Jsomo)
!IRP_IF WITHOUT_TRAILZ
! p = (popcnt(ieor( IAND(Isomo,IJsomo) , IAND(Isomo,IJsomo) -1))-1) + 1
!IRP_ELSE
p = TRAILZ(IAND(Isomo,IJsomo)) + 1
!IRP_ENDIF
IJsomo = IBCLR(IJsomo,p-1)
!IRP_IF WITHOUT_TRAILZ
! q = (popcnt(ieor(IJsomo,IJsomo-1))-1) + 1
!IRP_ELSE
q = TRAILZ(IJsomo) + 1
!IRP_ENDIF
!if(N_int .eq. 1) then
! IJsomo = IEOR(Isomo, Jsomo)
! p = TRAILZ(IAND(Isomo,IJsomo)) + 1
! IJsomo = IBCLR(IJsomo,p-1)
! q = TRAILZ(IJsomo) + 1
! !print *," p=",p," q=",q
! !call get_single_excitation_cfg(Jcfg, Icfg, p, q, N_int)
!else
! Find p
do ii=1,N_int
Isomo = Ialpha(ii,1)
Jsomo = psi_configuration(ii,1,i)
IJsomo = IEOR(Isomo, Jsomo)
if(popcnt(IAND(Isomo,IJsomo)) > 0)then
p = TRAILZ(IAND(Isomo,IJsomo)) + 1 + (ii-1) * bit_kind_size
EXIT
endif
end do
! Find q
do ii=1,N_int
Isomo = Ialpha(ii,1)
Jsomo = psi_configuration(ii,1,i)
IJsomo = IEOR(Isomo, Jsomo)
iint = shiftr(p-1,bit_kind_shift) + 1
ipos = p-shiftl((iint-1),bit_kind_shift)
if(iint .eq. ii)then
IJsomo = IBCLR(IJsomo,ipos-1)
endif
if(popcnt(IJsomo) > 0)then
q = TRAILZ(IJsomo) + 1 + (ii-1) * bit_kind_size
EXIT
endif
enddo
!endif
!assert ( p == pp)
!assert ( q == qq)
!print *," 1--- p=",p," q=",q
case (1)
! DOMO -> VMO
! or
! SOMO -> SOMO
nsomoJ = POPCNT(Jsomo)
nsomoalpha = POPCNT(Isomo)
if(nsomoJ .GT. nsomoalpha) then
! DOMO -> VMO
!print *,"obt DOMO -> VMO"
extyp = 2
!IRP_IF WITHOUT_TRAILZ
! p = (popcnt(ieor( IEOR(Idomo,Jdomo),IEOR(Idomo,Jdomo) -1))-1) + 1
!IRP_ELSE
p = TRAILZ(IEOR(Idomo,Jdomo)) + 1
!IRP_ENDIF
Isomo = IEOR(Isomo, Jsomo)
Isomo = IBCLR(Isomo,p-1)
!IRP_IF WITHOUT_TRAILZ
! q = (popcnt(ieor(Isomo,Isomo-1))-1) + 1
!IRP_ELSE
q = TRAILZ(Isomo) + 1
!IRP_ENDIF
!if(N_int.eq.1)then
! p = TRAILZ(IEOR(Idomo,Jdomo)) + 1
! Isomo = IEOR(Isomo, Jsomo)
! Isomo = IBCLR(Isomo,p-1)
! q = TRAILZ(Isomo) + 1
!else
! Find p
do ii=1,N_int
Isomo = Ialpha(ii,1)
Jsomo = psi_configuration(ii,1,i)
Idomo = Ialpha(ii,2)
Jdomo = psi_configuration(ii,2,i)
if(popcnt(IEOR(Idomo,Jdomo)) > 0)then
p = TRAILZ(IEOR(Idomo,Jdomo)) + 1 + (ii-1) * bit_kind_size
EXIT
endif
end do
! Find q
do ii=1,N_int
Isomo = Ialpha(ii,1)
Jsomo = psi_configuration(ii,1,i)
IJsomo = IEOR(Isomo, Jsomo)
iint = shiftr(p-1,bit_kind_shift) + 1
ipos = p-shiftl((iint-1),bit_kind_shift)
if(iint .eq. ii)then
IJsomo = IBCLR(IJsomo,ipos-1)
endif
if(popcnt(IJsomo) > 0)then
q = TRAILZ(IJsomo) + 1 + (ii-1) * bit_kind_size
EXIT
endif
end do
!endif
!assert ( p == pp)
!assert ( q == qq)
else
! SOMO -> SOMO
!print *,"obt SOMO -> SOMO"
extyp = 1
!IRP_IF WITHOUT_TRAILZ
! q = (popcnt(ieor( IEOR(Idomo,Jdomo), IEOR(Idomo,Jdomo)-1))-1) + 1
!IRP_ELSE
q = TRAILZ(IEOR(Idomo,Jdomo)) + 1
!IRP_ENDIF
Isomo = IEOR(Isomo, Jsomo)
Isomo = IBCLR(Isomo,q-1)
!IRP_IF WITHOUT_TRAILZ
! p = (popcnt(ieor(Isomo,Isomo-1))-1) + 1
!IRP_ELSE
p = TRAILZ(Isomo) + 1
!IRP_ENDIF
! Check for Minimal alpha electrons (MS)
!if(POPCNT(Isomo).lt.MS)then
! cycle
!if(N_int.eq.1)then
! q = TRAILZ(IEOR(Idomo,Jdomo)) + 1
! Isomo = IEOR(Isomo, Jsomo)
! Isomo = IBCLR(Isomo,q-1)
! p = TRAILZ(Isomo) + 1
! ! Check for Minimal alpha electrons (MS)
! !if(POPCNT(Isomo).lt.MS)then
! ! cycle
! !endif
!else
! Find p
!print *,"Ialpha somo=",Ialpha(1,1), Ialpha(2,1)," Ialpha domo=",Ialpha(1,2), Ialpha(2,2)
!print *,"J somo=",psi_configuration(1,1,i), psi_configuration(2,1,i)," J domo=",psi_configuration(1,2,i),&
!psi_configuration(2,2,i)
do ii=1,N_int
Isomo = Ialpha(ii,1)
Jsomo = psi_configuration(ii,1,i)
Idomo = Ialpha(ii,2)
Jdomo = psi_configuration(ii,2,i)
if(popcnt(IEOR(Idomo,Jdomo)) > 0)then
q = TRAILZ(IEOR(Idomo,Jdomo)) + 1 + (ii-1) * bit_kind_size
EXIT
endif
enddo
! Find q
do ii=1,N_int
Isomo = Ialpha(ii,1)
Jsomo = psi_configuration(ii,1,i)
IJsomo = IEOR(Isomo, Jsomo)
iint = shiftr(q-1,bit_kind_shift) + 1
ipos = q-shiftl((iint-1),bit_kind_shift)
if(iint .eq. ii)then
IJsomo = IBCLR(IJsomo,ipos-1)
endif
!print *,"ii=",ii," Isomo=",Isomo
if(popcnt(IJsomo) > 0)then
p = TRAILZ(IJsomo) + 1 + (ii-1) * bit_kind_size
EXIT
endif
enddo
!endif
end if
!assert ( p == pp)
!assert ( q == qq)
endif
!print *," 2--- p=",p," q=",q
case (2)
! DOMO -> SOMO
!print *,"obt DOMO -> SOMO"
extyp = 4
IJsomo = IEOR(Isomo, Jsomo)
!IRP_IF WITHOUT_TRAILZ
! p = (popcnt(ieor( IAND(Jsomo,IJsomo), IAND(Jsomo,IJsomo)-1))-1) + 1
!IRP_ELSE
p = TRAILZ(IAND(Jsomo,IJsomo)) + 1
!IRP_ENDIF
IJsomo = IBCLR(IJsomo,p-1)
!IRP_IF WITHOUT_TRAILZ
! q = (popcnt(ieor( IJsomo , IJsomo -1))-1) + 1
!IRP_ELSE
q = TRAILZ(IJsomo) + 1
!IRP_ENDIF
!if(N_int.eq.1)then
! IJsomo = IEOR(Isomo, Jsomo)
! p = TRAILZ(IAND(Jsomo,IJsomo)) + 1
! IJsomo = IBCLR(IJsomo,p-1)
! q = TRAILZ(IJsomo) + 1
!else
! Find p
do ii=1,N_int
Isomo = Ialpha(ii,1)
Jsomo = psi_configuration(ii,1,i)
Idomo = Ialpha(ii,2)
Jdomo = psi_configuration(ii,2,i)
IJsomo = IEOR(Isomo, Jsomo)
if(popcnt(IAND(Jsomo,IJsomo)) > 0)then
p = TRAILZ(IAND(Jsomo,IJsomo)) + 1 + (ii-1) * bit_kind_size
EXIT
endif
enddo
! Find q
do ii=1,N_int
Isomo = Ialpha(ii,1)
Jsomo = psi_configuration(ii,1,i)
IJsomo = IEOR(Isomo, Jsomo)
iint = shiftr(p-1,bit_kind_shift) + 1
ipos = p-shiftl((iint-1),bit_kind_shift)
if(iint .eq. ii)then
IJsomo = IBCLR(IJsomo,ipos-1)
endif
if(popcnt(IJsomo) > 0)then
q = TRAILZ(IJsomo) + 1 + (ii-1) * bit_kind_size
EXIT
endif
enddo
!endif
!assert ( p == pp)
!assert ( q == qq)
!print *," 3--- p=",p," q=",q
case default
print *,"something went wront in get connectedI"
end select
starti = psi_config_data(i,1)
endi = psi_config_data(i,2)
nconnectedExtradiag+=1
nconnectedI += 1
do k=1,N_int
connectedI(k,1,nconnectedI) = psi_configuration(k,1,i)
connectedI(k,2,nconnectedI) = psi_configuration(k,2,i)
do ii=1,N_int
connectedI(ii,1,nconnectedI) = psi_configuration(ii,1,i)
connectedI(ii,2,nconnectedI) = psi_configuration(ii,2,i)
enddo
idxs_connectedI(nconnectedI)=starti
excitationIds(1,nconnectedI)=p
@ -343,28 +505,51 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
diagfactors(nconnectedI) = 1.0d0
else if((ndiffSOMO + ndiffDOMO) .EQ. 0) then
! find out all pq holes possible
!print *,"I = ",i
!print *,"I somo= ",psi_configuration(1,1,i), " domo=", psi_configuration(1,2,i)
!print *,"alp somo= ",Ialpha(1,1), " domo=", Ialpha(1,2)
nholes = 0
! holes in SOMO
Isomo = psi_configuration(1,1,i)
Idomo = psi_configuration(1,2,i)
do iii = 1,n_act_orb
ii = list_act(iii)
if(POPCNT(IAND(Isomo,IBSET(0_8,ii-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = ii
holetype(nholes) = 1
endif
!Isomo = psi_configuration(1,1,i)
!Idomo = psi_configuration(1,2,i)
!do iii = 1,n_act_orb
! ii = list_act(iii)
! if(POPCNT(IAND(Isomo,IBSET(0_8,ii-1))) .EQ. 1) then
! nholes += 1
! listholes(nholes) = ii
! holetype(nholes) = 1
! endif
!end do
call bitstring_to_list(psi_configuration(1,1,i),listall,nelall,N_int)
do iii=1,nelall
nholes += 1
listholes(nholes) = listall(iii)
holetype(nholes) = 1
end do
! holes in DOMO
do iii = 1,n_act_orb
ii = list_act(iii)
if(POPCNT(IAND(Idomo,IBSET(0_8,ii-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = ii
holetype(nholes) = 2
endif
!do iii = 1,n_act_orb
! ii = list_act(iii)
! if(POPCNT(IAND(Idomo,IBSET(0_8,ii-1))) .EQ. 1) then
! nholes += 1
! listholes(nholes) = ii
! holetype(nholes) = 2
! endif
!end do
nelall=0
listall=0
call bitstring_to_list(psi_configuration(1,2,i),listall,nelall,N_int)
do iii=1,nelall
if(listall(iii) .gt. n_core_orb)then
nholes += 1
listholes(nholes) = listall(iii)
holetype(nholes) = 2
endif
end do
do k=1,nholes
p = listholes(k)
q = p
@ -372,6 +557,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
if(holetype(k) .EQ. 1) then
starti = psi_config_data(i,1)
endi = psi_config_data(i,2)
nconnectedDiag+=1
nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
idxs_connectedI(nconnectedI)=starti
@ -382,6 +568,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
else
starti = psi_config_data(i,1)
endi = psi_config_data(i,2)
nconnectedDiag+=1
nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
idxs_connectedI(nconnectedI)=starti
@ -390,8 +577,10 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
excitationTypes(nconnectedI) = extyp
diagfactors(nconnectedI) = 2.0d0
endif
!print *,excitationIds(1,nconnectedI), excitationIds(2,nconnectedI)
enddo
endif
end do
!print *,"nconnectedExtradiag=",nconnectedExtradiag," nconnectedDiad=",nconnectedDiag
end subroutine obtain_connected_I_foralpha

611
src/csf/sigma_vector.irp.f
View File

@ -146,7 +146,6 @@
ncfgprev = cfg_seniority_index(i+2)
end do
!print *," ^^^^^ N_CSF = ",n_CSF," N_CFG=",N_configuration
END_PROVIDER
@ -832,7 +831,7 @@ subroutine calculate_preconditioner_cfg(diag_energies)
! the configurations in psi_configuration
! returns : diag_energies :
END_DOC
integer :: i,j,k,kk,l,p,q,noccp,noccq, ii, jj
integer :: i,j,k,kk,l,p,q,noccp,noccq, ii, jj, iii
real*8,intent(out) :: diag_energies(n_CSF)
integer :: nholes
integer :: nvmos
@ -858,8 +857,8 @@ subroutine calculate_preconditioner_cfg(diag_energies)
real*8, external :: mo_two_e_integral
real*8 :: hpp
real*8 :: meCC
real*8 :: ecore
real*8 :: core_act_contrib
integer :: listall(N_int*bit_kind_size), nelall
!PROVIDE h_core_ri
PROVIDE core_fock_operator
@ -869,7 +868,6 @@ subroutine calculate_preconditioner_cfg(diag_energies)
!print *,"Core energy=",core_energy," nucler rep=",nuclear_repulsion, " n_core_orb=",n_core_orb," n_act_orb=",n_act_orb," mo_num=",mo_num
! calculate core energy
!call get_core_energy(ecore)
diag_energies = core_energy - nuclear_repulsion
! calculate the core energy
@ -877,11 +875,11 @@ subroutine calculate_preconditioner_cfg(diag_energies)
do i=1,N_configuration
Isomo = psi_configuration(1,1,i)
Idomo = psi_configuration(1,2,i)
Icfg(1,1) = psi_configuration(1,1,i)
Icfg(1,2) = psi_configuration(1,2,i)
NSOMOI = getNSOMO(psi_configuration(:,:,i))
!Isomo = psi_configuration(1,1,i)
!Idomo = psi_configuration(1,2,i)
!Icfg(1,1) = psi_configuration(1,1,i)
!Icfg(1,2) = psi_configuration(1,2,i)
!NSOMOI = getNSOMO(psi_configuration(:,:,i))
starti = psi_config_data(i,1)
endi = psi_config_data(i,2)
@ -890,48 +888,63 @@ subroutine calculate_preconditioner_cfg(diag_energies)
! find out all pq holes possible
nholes = 0
listholes = -1
! holes in SOMO
!do k = 1,mo_num
do kk = 1,n_act_orb
k = list_act(kk)
if(POPCNT(IAND(Isomo,IBSET(0_8,k-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = k
holetype(nholes) = 1
endif
enddo
! holes in DOMO
!do k = n_core_orb+1,n_core_orb + n_act_orb
!do k = 1+n_core_inact_orb,n_core_orb+n_core_inact_act_orb
!do k = 1,mo_num
do kk = 1,n_act_orb
k = list_act(kk)
if(POPCNT(IAND(Idomo,IBSET(0_8,k-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = k
holetype(nholes) = 2
endif
enddo
!do kk = 1,n_act_orb
! k = list_act(kk)
! if(POPCNT(IAND(Isomo,IBSET(0_8,k-1))) .EQ. 1) then
! nholes += 1
! listholes(nholes) = k
! holetype(nholes) = 1
! endif
!enddo
call bitstring_to_list(psi_configuration(1,1,i),listall,nelall,N_int)
! find vmos
listvmos = -1
vmotype = -1
nvmos = 0
!do k = n_core_orb+1,n_core_orb + n_act_orb
!do k = 1,mo_num
do kk = 1,n_act_orb
k = list_act(kk)
!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0) then
nvmos += 1
listvmos(nvmos) = k
vmotype(nvmos) = 0
else if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0 ) then
nvmos += 1
listvmos(nvmos) = k
vmotype(nvmos) = 1
end if
enddo
do iii=1,nelall
nholes += 1
listholes(nholes) = listall(iii)
holetype(nholes) = 1
end do
! holes in DOMO
!do kk = 1,n_act_orb
! k = list_act(kk)
! if(POPCNT(IAND(Idomo,IBSET(0_8,k-1))) .EQ. 1) then
! nholes += 1
! listholes(nholes) = k
! holetype(nholes) = 2
! endif
!enddo
call bitstring_to_list(psi_configuration(1,2,i),listall,nelall,N_int)
do iii=1,nelall
if(listall(iii) .gt. n_core_orb)then
nholes += 1
listholes(nholes) = listall(iii)
holetype(nholes) = 2
endif
end do
!!! find vmos
!!listvmos = -1
!!vmotype = -1
!!nvmos = 0
!!!do k = n_core_orb+1,n_core_orb + n_act_orb
!!!do k = 1,mo_num
!!do kk = 1,n_act_orb
!! k = list_act(kk)
!! !print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
!! if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0) then
!! nvmos += 1
!! listvmos(nvmos) = k
!! vmotype(nvmos) = 0
!! else if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0 ) then
!! nvmos += 1
!! listvmos(nvmos) = k
!! vmotype(nvmos) = 1
!! end if
!!enddo
!print *,"I=",i
!call debug_spindet(psi_configuration(1,1,i),N_int)
!call debug_spindet(psi_configuration(1,2,i),N_int)
@ -1221,27 +1234,30 @@ subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmod
integer,intent(in) :: p,q
integer,intent(in) :: extype
integer,intent(out) :: pmodel,qmodel
!integer(bit_kind) :: Isomo(N_int)
!integer(bit_kind) :: Idomo(N_int)
!integer(bit_kind) :: Jsomo(N_int)
!integer(bit_kind) :: Jdomo(N_int)
integer*8 :: Isomo
integer*8 :: Idomo
integer*8 :: Jsomo
integer*8 :: Jdomo
integer(bit_kind) :: Isomo(N_int)
integer(bit_kind) :: Idomo(N_int)
integer(bit_kind) :: Jsomo(N_int)
integer(bit_kind) :: Jdomo(N_int)
!integer*8 :: Isomo
!integer*8 :: Idomo
!integer*8 :: Jsomo
!integer*8 :: Jdomo
integer*8 :: mask
integer :: iint, ipos
integer :: iint, ipos, ii
!integer(bit_kind) :: Isomotmp(N_int)
!integer(bit_kind) :: Jsomotmp(N_int)
integer*8 :: Isomotmp
integer*8 :: Jsomotmp
integer :: pos0,pos0prev
integer :: tmpp, tmpq
! TODO Flag (print) when model space indices is > 64
Isomo = Ialpha(1,1)
Idomo = Ialpha(1,2)
Jsomo = Jcfg(1,1)
Jdomo = Jcfg(1,2)
do ii=1,N_int
Isomo(ii) = Ialpha(ii,1)
Idomo(ii) = Ialpha(ii,2)
Jsomo(ii) = Jcfg(ii,1)
Jdomo(ii) = Jcfg(ii,2)
end do
pos0prev = 0
pmodel = p
qmodel = q
@ -1255,40 +1271,155 @@ subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmod
! SOMO -> SOMO
! remove all domos
!print *,"type -> SOMO -> SOMO"
mask = ISHFT(1_8,p) - 1
Isomotmp = IAND(Isomo,mask)
pmodel = POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
mask = ISHFT(1_8,q) - 1
Isomotmp = IAND(Isomo,mask)
qmodel = POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
!mask = ISHFT(1_8,p) - 1
!Isomotmp = IAND(Isomo,mask)
!pmodel = POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
!mask = ISHFT(1_8,q) - 1
!Isomotmp = IAND(Isomo,mask)
!qmodel = POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
iint = shiftr(p-1,bit_kind_shift) + 1
ipos = p-shiftl((iint-1),bit_kind_shift)-1
tmpp = 0
!print *,"iint=",iint, " p=",p
do ii=1,iint-1
!mask = ISHFT(1_bit_kind,-1)-1_bit_kind
!Isomotmp = IAND(Isomo(ii),mask)
!tmpp += POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
tmpp += POPCNT(Isomo(ii))
end do
mask = ISHFT(1_bit_kind,ipos+1) - 1
Isomotmp = IAND(Isomo(iint),mask)
!pmodel = tmpp + POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
pmodel = tmpp + POPCNT(Isomotmp)
!print *,"iint=",iint, " ipos=",ipos,"pmodel=",pmodel, XOR(Isomotmp,mask),Isomo(iint)
iint = shiftr(q-1,bit_kind_shift) + 1
ipos = q-shiftl((iint-1),bit_kind_shift)-1
tmpq = 0
do ii=1,iint-1
!mask = ISHFT(1_bit_kind,-1)-1_bit_kind
!Isomotmp = IAND(Isomo(ii),mask)
!tmpq += POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
tmpq += POPCNT(Isomo(ii))
end do
mask = ISHFT(1_bit_kind,ipos+1) - 1
Isomotmp = IAND(Isomo(iint),mask)
!qmodel = tmpq + POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
qmodel = tmpq + POPCNT(Isomotmp)
!print *,"iint=",iint, " ipos=",ipos,"qmodel=",qmodel
case (2)
! DOMO -> VMO
! remove all domos except one at p
!print *,"type -> DOMO -> VMO"
mask = ISHFT(1_8,p) - 1
Jsomotmp = IAND(Jsomo,mask)
pmodel = POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
mask = ISHFT(1_8,q) - 1
Jsomotmp = IAND(Jsomo,mask)
qmodel = POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
!mask = ISHFT(1_8,p) - 1
!Jsomotmp = IAND(Jsomo,mask)
!pmodel = POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
!mask = ISHFT(1_8,q) - 1
!Jsomotmp = IAND(Jsomo,mask)
!qmodel = POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
iint = shiftr(p-1,bit_kind_shift) + 1
ipos = p-shiftl((iint-1),bit_kind_shift)-1
tmpp = 0
do ii=1,iint-1
!mask = ISHFT(1_bit_kind,-1)-1_bit_kind
!Jsomotmp = IAND(Jsomo(ii),mask)
!tmpp += POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
tmpp += POPCNT(Jsomo(ii))
end do
mask = ISHFT(1_bit_kind,ipos+1) - 1
Jsomotmp = IAND(Jsomo(iint),mask)
!pmodel = tmpp + POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
pmodel = tmpp + POPCNT(Jsomotmp)
iint = shiftr(q-1,bit_kind_shift) + 1
ipos = q-shiftl((iint-1),bit_kind_shift)-1
tmpq = 0
do ii=1,iint-1
!mask = ISHFT(1_bit_kind,-1)-1_bit_kind
!Jsomotmp = IAND(Jsomo(ii),mask)
!tmpq += POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
tmpq += POPCNT(Jsomo(ii))
end do
mask = ISHFT(1_bit_kind,ipos+1) - 1
Jsomotmp = IAND(Jsomo(iint),mask)
!qmodel = tmpq + POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
qmodel = tmpq + POPCNT(Jsomotmp)
case (3)
! SOMO -> VMO
!print *,"type -> SOMO -> VMO"
!Isomo = IEOR(Isomo,Jsomo)
if(p.LT.q) then
mask = ISHFT(1_8,p) - 1
Isomo = IAND(Isomo,mask)
pmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask))
mask = ISHFT(1_8,q) - 1
Jsomo = IAND(Jsomo,mask)
qmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask)) + 1
!mask = ISHFT(1_8,p) - 1
!Isomo = IAND(Isomo,mask)
!pmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask))
!mask = ISHFT(1_8,q) - 1
!Jsomo = IAND(Jsomo,mask)
!qmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask)) + 1
iint = shiftr(p-1,bit_kind_shift) + 1
ipos = p-shiftl((iint-1),bit_kind_shift)-1
tmpp = 0
do ii=1,iint-1
!mask = ISHFT(1_bit_kind,-1)-1_bit_kind
!Isomotmp = IAND(Isomo(ii),mask)
!tmpp += POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
tmpp += POPCNT(Isomo(ii))
end do
mask = ISHFT(1_bit_kind,ipos+1) - 1
Isomotmp = IAND(Isomo(iint),mask)
!pmodel = tmpp + POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
pmodel = tmpp + POPCNT(Isomotmp)
iint = shiftr(q-1,bit_kind_shift) + 1
ipos = q-shiftl((iint-1),bit_kind_shift)-1
tmpq = 0
do ii=1,iint-1
!mask = ISHFT(1_bit_kind,-1)-1_bit_kind
!Jsomotmp = IAND(Jsomo(ii),mask)
!tmpq += POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
tmpq += POPCNT(Jsomo(ii))
end do
mask = ISHFT(1_bit_kind,ipos+1) - 1
Jsomotmp = IAND(Jsomo(iint),mask)
!qmodel = tmpq + POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask)) + 1
qmodel = tmpq + POPCNT(Jsomotmp) + 1
else
mask = ISHFT(1_8,p) - 1
Isomo = IAND(Isomo,mask)
pmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask)) + 1
mask = ISHFT(1_8,q) - 1
Jsomo = IAND(Jsomo,mask)
qmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask))
!mask = ISHFT(1_8,p) - 1
!Isomo = IAND(Isomo,mask)
!pmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask)) + 1
!mask = ISHFT(1_8,q) - 1
!Jsomo = IAND(Jsomo,mask)
!qmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask))
iint = shiftr(p-1,bit_kind_shift) + 1
ipos = p-shiftl((iint-1),bit_kind_shift)-1
tmpp = 0
do ii=1,iint-1
!mask = ISHFT(1_bit_kind,-1)-1_bit_kind
!Isomotmp = IAND(Isomo(ii),mask)
!tmpp += POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
tmpp += POPCNT(Isomo(ii))
end do
mask = ISHFT(1_bit_kind,ipos+1) - 1
Isomotmp = IAND(Isomo(iint),mask)
!pmodel = tmpp + POPCNT(mask) - POPCNT(XOR(Isomotmp,mask)) + 1
pmodel = tmpp + POPCNT(Isomotmp) + 1
iint = shiftr(q-1,bit_kind_shift) + 1
ipos = q-shiftl((iint-1),bit_kind_shift)-1
tmpq = 0
do ii=1,iint-1
!mask = ISHFT(1_bit_kind,-1)-1_bit_kind
!Jsomotmp = IAND(Jsomo(ii),mask)
!tmpq += POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
tmpq += POPCNT(Jsomo(ii))
end do
mask = ISHFT(1_bit_kind,ipos+1) - 1
Jsomotmp = IAND(Jsomo(iint),mask)
!qmodel = tmpq + POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
qmodel = tmpq + POPCNT(Jsomotmp)
endif
case (4)
! DOMO -> SOMO
@ -1296,19 +1427,75 @@ subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmod
!print *,"type -> DOMO -> SOMO"
!Isomo = IEOR(Isomo,Jsomo)
if(p.LT.q) then
mask = ISHFT(1_8,p) - 1
Jsomo = IAND(Jsomo,mask)
pmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask))
mask = ISHFT(1_8,q) - 1
Isomo = IAND(Isomo,mask)
qmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask)) + 1
!mask = ISHFT(1_8,p) - 1
!Jsomo = IAND(Jsomo,mask)
!pmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask))
!mask = ISHFT(1_8,q) - 1
!Isomo = IAND(Isomo,mask)
!qmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask)) + 1
iint = shiftr(p-1,bit_kind_shift) + 1
ipos = p-shiftl((iint-1),bit_kind_shift)-1
tmpp = 0
do ii=1,iint-1
!mask = ISHFT(1_bit_kind,-1)-1_bit_kind
!Jsomotmp = IAND(Jsomo(ii),mask)
!tmpp += POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
tmpp += POPCNT(Jsomo(ii))
end do
mask = ISHFT(1_bit_kind,ipos+1) - 1
Jsomotmp = IAND(Jsomo(iint),mask)
!pmodel = tmpp + POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
pmodel = tmpp + POPCNT(Jsomotmp)
iint = shiftr(q-1,bit_kind_shift) + 1
ipos = q-shiftl((iint-1),bit_kind_shift)-1
tmpq = 0
do ii=1,iint-1
!mask = ISHFT(1_bit_kind,-1)-1_bit_kind
!Isomotmp = IAND(Isomo(ii),mask)
!tmpq += POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
tmpq += POPCNT(Isomo(ii))
end do
mask = ISHFT(1_bit_kind,ipos+1) - 1
Isomotmp = IAND(Isomo(iint),mask)
!qmodel = tmpq + POPCNT(mask) - POPCNT(XOR(Isomotmp,mask)) + 1
qmodel = tmpq + POPCNT(Isomotmp) + 1
else
mask = ISHFT(1_8,p) - 1
Jsomo = IAND(Jsomo,mask)
pmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask)) + 1
mask = ISHFT(1_8,q) - 1
Isomo = IAND(Isomo,mask)
qmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask))
!mask = ISHFT(1_8,p) - 1
!Jsomo = IAND(Jsomo,mask)
!pmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask)) + 1
!mask = ISHFT(1_8,q) - 1
!Isomo = IAND(Isomo,mask)
!qmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask))
iint = shiftr(p-1,bit_kind_shift) + 1
ipos = p-shiftl((iint-1),bit_kind_shift)-1
tmpp = 0
do ii=1,iint-1
!mask = ISHFT(1_bit_kind,-1)-1_bit_kind
!Jsomotmp = IAND(Jsomo(ii),mask)
!tmpp += POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
tmpp += POPCNT(Jsomo(ii))
end do
mask = ISHFT(1_bit_kind,ipos+1) - 1
Jsomotmp = IAND(Jsomo(iint),mask)
!pmodel = tmpp + POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask)) + 1
pmodel = tmpp + POPCNT(Jsomotmp) + 1
iint = shiftr(q-1,bit_kind_shift) + 1
ipos = q-shiftl((iint-1),bit_kind_shift)-1
tmpq = 0
do ii=1,iint-1
!mask = ISHFT(1_bit_kind,-1)-1_bit_kind
!Isomotmp = IAND(Isomo(ii),mask)
!tmpq += POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
tmpq += POPCNT(Isomo(ii))
end do
mask = ISHFT(1_bit_kind,ipos+1) - 1
Isomotmp = IAND(Isomo(iint),mask)
!qmodel = tmpq + POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
qmodel = tmpq + POPCNT(Isomotmp)
endif
case default
print *,"something is wrong in convertOrbIdsToModelSpaceIds"
@ -1366,8 +1553,13 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
integer :: rowsTKI
integer :: noccpp
integer :: istart_cfg, iend_cfg, num_threads_max
integer :: iint, jint, ipos, jpos, Nsomo_I, iii
integer :: nconnectedJ,nconnectedtotalmax,nconnectedmaxJ,maxnalphas,ntotJ
integer*8 :: MS, Isomo, Idomo, Jsomo, Jdomo, Ialpha, Ibeta
integer*8 :: MS,Ialpha, Ibeta
integer(bit_kind) :: Isomo(N_INT)
integer(bit_kind) :: Idomo(N_INT)
integer(bit_kind) :: Jsomo(N_INT)
integer(bit_kind) :: Jdomo(N_INT)
integer :: moi, moj, mok, mol, starti, endi, startj, endj, cnti, cntj, cntk
real*8 :: norm_coef_cfg, fac2eints
real*8 :: norm_coef_det
@ -1382,6 +1574,8 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
real*8,dimension(:),allocatable:: diag_energies
real*8 :: tmpvar, tmptot
real*8 :: core_act_contrib
integer :: listall(N_int*bit_kind_size), nelall
integer :: countelec
integer(omp_lock_kind), allocatable :: lock(:)
call omp_set_max_active_levels(1)
@ -1410,8 +1604,8 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
!nconnectedtotalmax = 1000
!nconnectedmaxJ = 1000
maxnalphas = elec_num*mo_num
Icfg(1,1) = psi_configuration(1,1,1)
Icfg(1,2) = psi_configuration(1,2,1)
Icfg(:,1) = psi_configuration(:,1,1)
Icfg(:,2) = psi_configuration(:,2,1)
allocate(listconnectedJ(N_INT,2,max(sze,10000)))
allocate(idslistconnectedJ(max(sze,10000)))
call obtain_connected_J_givenI(1, Icfg, listconnectedJ, idslistconnectedJ, nconnectedmaxJ, nconnectedtotalmax)
@ -1443,6 +1637,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
!$OMP shared(istart_cfg, iend_cfg, psi_configuration, mo_num, psi_config_data,&
!$OMP N_int, N_st, psi_out, psi_in, h_core_ri, core_energy, h_act_ri, AIJpqContainer,&
!$OMP pp, sze, NalphaIcfg_list,alphasIcfg_list, bit_tmp, &
!$OMP qq, iint, jint, ipos, jpos, nelall, listall, Nsomo_I, countelec,&
!$OMP AIJpqMatrixDimsList, diag_energies, n_CSF, lock, NBFmax,nconnectedtotalmax, nconnectedmaxJ,maxnalphas,&
!$OMP n_core_orb, n_act_orb, list_act, n, list_core, list_core_is_built,core_act_contrib, num_threads_max,&
!$OMP n_core_orb_is_built, mo_integrals_map, mo_integrals_map_is_built)
@ -1465,11 +1660,13 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
! else
! cycle
Icfg(1,1) = psi_configuration(1,1,i)
Icfg(1,2) = psi_configuration(1,2,i)
Isomo = Icfg(1,1)
Idomo = Icfg(1,2)
NSOMOI = getNSOMO(Icfg)
do ii=1,N_INT
Icfg(ii,1) = psi_configuration(ii,1,i)
Icfg(ii,2) = psi_configuration(ii,2,i)
Isomo(ii) = Icfg(ii,1)
Idomo(ii) = Icfg(ii,2)
enddo
NSOMOI = getNSOMO(Icfg)
! find out all pq holes possible
nholes = 0
@ -1479,42 +1676,86 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
! list_core_inact
! bitmasks
!do k = 1,mo_num
do kk = 1,n_act_orb
k = list_act(kk)
if(POPCNT(IAND(Isomo,IBSET(0_8,k-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = k
holetype(nholes) = 1
endif
enddo
! holes in DOMO
!do k = 1,mo_num
do kk = 1,n_act_orb
k = list_act(kk)
if(POPCNT(IAND(Idomo,IBSET(0_8,k-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = k
holetype(nholes) = 2
endif
enddo
! do kk = 1,n_act_orb
! k = list_act(kk)
! if(POPCNT(IAND(Isomo,IBSET(0_8,k-1))) .EQ. 1) then
! nholes += 1
! listholes(nholes) = k
! holetype(nholes) = 1
! endif
! enddo
! ! holes in DOMO
! !do k = 1,mo_num
! do kk = 1,n_act_orb
! k = list_act(kk)
! if(POPCNT(IAND(Idomo,IBSET(0_8,k-1))) .EQ. 1) then
! nholes += 1
! listholes(nholes) = k
! holetype(nholes) = 2
! endif
! enddo
! ! find vmos
! do kk = 1,n_act_orb
! k = list_act(kk)
! !print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
! if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0) then
! nvmos += 1
! listvmos(nvmos) = k
! vmotype(nvmos) = 0
! else if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0 ) then
! nvmos += 1
! listvmos(nvmos) = k
! vmotype(nvmos) = 1
! end if
! enddo
! find out all pq holes possible
nholes = 0
call bitstring_to_list(Isomo,listall,nelall,N_int)
do iii=1,nelall
nholes += 1
listholes(nholes) = listall(iii)
holetype(nholes) = 1
end do
Nsomo_I = nelall
call bitstring_to_list(Idomo,listall,nelall,N_int)
do iii=1,nelall
if(listall(iii) .gt. n_core_orb)then
nholes += 1
listholes(nholes) = listall(iii)
holetype(nholes) = 2
endif
end do
! find vmos
listvmos = -1
vmotype = -1
nvmos = 0
do kk = 1,n_act_orb
k = list_act(kk)
!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0) then
nvmos += 1
listvmos(nvmos) = k
vmotype(nvmos) = 0
else if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0 ) then
nvmos += 1
listvmos(nvmos) = k
vmotype(nvmos) = 1
end if
enddo
! find vmos
! Take into account N_int
do ii = 1, n_act_orb
iii = list_act(ii)
iint = shiftr(iii-1,bit_kind_shift) + 1
ipos = iii-shiftl((iint-1),bit_kind_shift)-1
if(IAND(Idomo(iint),(IBSET(0_8,ipos))) .EQ. 0) then
if(IAND(Isomo(iint),(IBSET(0_8,ipos))) .EQ. 0) then
nvmos += 1
listvmos(nvmos) = iii
vmotype(nvmos) = 1
else if(POPCNT(IAND(Isomo(iint),(IBSET(0_8,ipos)))) .EQ. 1) then
nvmos += 1
listvmos(nvmos) = iii
vmotype(nvmos) = 2
end if
end if
end do
! Icsf ids
@ -1533,16 +1774,31 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
extype = excitationTypes_single(j)
! Off diagonal terms
call convertOrbIdsToModelSpaceIds(Icfg, singlesI(1,1,j), p, q, extype, pmodel, qmodel)
Jsomo = singlesI(1,1,j)
Jdomo = singlesI(1,2,j)
do ii=1,N_INT
Jsomo(ii) = singlesI(1,1,j)
Jdomo(ii) = singlesI(1,2,j)
enddo
! Get actual p pos
pp = p
iint = shiftr(pp-1,bit_kind_shift) + 1
ipos = pp-shiftl((iint-1),bit_kind_shift)-1
! Get actual q pos
qq = q
jint = shiftr(qq-1,bit_kind_shift) + 1
jpos = qq-shiftl((jint-1),bit_kind_shift)-1
! Add the hole on J
if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
!if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
if(POPCNT(IAND(Jsomo(jint),IBSET(0_8,jpos))) .EQ. 1 .AND. POPCNT(IAND(Isomo(jint),IBSET(0_8,jpos))) .EQ. 0) then
nholes += 1
listholes(nholes) = q
holetype(nholes) = 1
endif
if((POPCNT(IAND(Jdomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Idomo,IBSET(0_8,q-1))) .EQ. 0) .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
!if((POPCNT(IAND(Jdomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Idomo,IBSET(0_8,q-1))) .EQ. 0) .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
if((POPCNT(IAND(Jdomo(jint),IBSET(0_8,jpos))) .EQ. 1 .AND. POPCNT(IAND(Idomo(jint),IBSET(0_8,jpos))) .EQ. 0) .AND.&
POPCNT(IAND(Isomo(jint),IBSET(0_8,jpos))) .EQ. 0) then
nholes += 1
listholes(nholes) = q
holetype(nholes) = 2
@ -1578,10 +1834,12 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
enddo
! Undo setting in listholes
if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
!if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
if(POPCNT(IAND(Jsomo(jint),IBSET(0_8,jpos))) .EQ. 1 .AND. POPCNT(IAND(Isomo(jint),IBSET(0_8,jpos))) .EQ. 0) then
nholes -= 1
endif
if((POPCNT(IAND(Jdomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Idomo,IBSET(0_8,q-1))) .EQ. 0) .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
if((POPCNT(IAND(Jdomo(jint),IBSET(0_8,jpos))) .EQ. 1 .AND. POPCNT(IAND(Idomo(jint),IBSET(0_8,jpos))) .EQ. 0) .AND.&
POPCNT(IAND(Isomo(jint),IBSET(0_8,jpos))) .EQ. 0) then
nholes -= 1
endif
enddo
@ -1593,6 +1851,9 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
deallocate(excitationTypes_single)
!print *," singles part psi(1,1)=",psi_out(1,1)
!do i=1,n_CSF
! print *,"i=",i," psi(i)=",psi_out(1,i)
!enddo
allocate(listconnectedJ(N_INT,2,max(sze,10000)))
allocate(alphas_Icfg(N_INT,2,max(sze,10000)))
@ -1607,7 +1868,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
!!!====================!!!
!!! Double Excitations !!!
!!!====================!!!
! Loop over all selected configurations
!$OMP DO SCHEDULE(static)
do i = istart_cfg,iend_cfg
@ -1617,8 +1877,10 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
! else
! cycle
Icfg(1,1) = psi_configuration(1,1,i)
Icfg(1,2) = psi_configuration(1,2,i)
do ii=1,N_INT
Icfg(ii,1) = psi_configuration(ii,1,i)
Icfg(ii,2) = psi_configuration(ii,2,i)
enddo
starti = psi_config_data(i,1)
endi = psi_config_data(i,2)
@ -1629,14 +1891,15 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
Nalphas_Icfg = NalphaIcfg_list(i)
alphas_Icfg(1:n_int,1:2,1:Nalphas_Icfg) = alphasIcfg_list(1:n_int,1:2,i,1:Nalphas_Icfg)
if(Nalphas_Icfg .GT. maxnalphas) then
print *,"Nalpha > maxnalpha"
endif
!if(Nalphas_Icfg .GT. maxnalphas) then
! print *,"Nalpha > maxnalpha"
!endif
call obtain_connected_J_givenI(i, Icfg, listconnectedJ, idslistconnectedJ, nconnectedJ, ntotJ)
!call obtain_connected_J_givenI(i, Icfg, listconnectedJ, idslistconnectedJ, nconnectedJ, ntotJ)
! TODO : remove doubly excited for return
!print *,"I=",i," isomo=",psi_configuration(1,1,i)," idomo=",psi_configuration(1,2,i), " psiout=",psi_out(1,5)
!print *,"I=",i,"isomo=",psi_configuration(1,1,i),psi_configuration(2,1,i),POPCNT(psi_configuration(1,1,i)),POPCNT(psi_configuration(2,1,i)),&
!"idomo=",psi_configuration(1,2,i),psi_configuration(2,2,i),POPCNT(psi_configuration(1,2,i)),POPCNT(psi_configuration(2,2,i)), "Nalphas_Icfg=",Nalphas_Icfg
do k = 1,Nalphas_Icfg
! Now generate all singly excited with respect to a given alpha CFG
@ -1647,15 +1910,18 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
call obtain_connected_I_foralpha(i, alphas_Icfg(1,1,k), connectedI_alpha, idxs_connectedI_alpha, &
nconnectedI, excitationIds, excitationTypes, diagfactors)
!if(i .EQ. 218) then
! print *,'k=',k,' kcfgSOMO=',alphas_Icfg(1,1,k),alphas_Icfg(2,1,k),' ',POPCNT(alphas_Icfg(1,1,k)),' &
! kcfgDOMO=',alphas_Icfg(1,2,k),alphas_Icfg(2,2,k),' ',POPCNT(alphas_Icfg(1,2,k)), " NconnectedI=",nconnectedI
! !print *,'k=',k,' kcfgSOMO=',alphas_Icfg(1,1,k),' ',POPCNT(alphas_Icfg(1,1,k)),' &
! !kcfgDOMO=',alphas_Icfg(1,2,k),' ',POPCNT(alphas_Icfg(1,2,k)), " NconnectedI=",nconnectedI
!endif
if(nconnectedI .EQ. 0) then
cycle
endif
!if(i .EQ. 1) then
! print *,'k=',k,' kcfgSOMO=',alphas_Icfg(1,1,k),' ',POPCNT(alphas_Icfg(1,1,k)),' kcfgDOMO=',alphas_Icfg(1,2,k),' ',POPCNT(alphas_Icfg(1,2,k))
!endif
! Here we do 2x the loop. One to count for the size of the matrix, then we compute.
totcolsTKI = 0
rowsTKI = -1
@ -1665,15 +1931,30 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
p = excitationIds(1,j)
q = excitationIds(2,j)
extype = excitationTypes(j)
!print *,"K=",k,"j=",j, "countelec=",countelec," p=",p," q=",q, " extype=",extype, "NSOMOalpha=",NSOMOalpha," NSOMOI=",NSOMOI, "alphas_Icfg(1,1,k)=",alphas_Icfg(1,1,k), &
!alphas_Icfg(2,1,k), " domo=",alphas_Icfg(1,2,k), alphas_Icfg(2,2,k), " connected somo=",connectedI_alpha(1,1,j), &
!connectedI_alpha(2,1,j), " domo=",connectedI_alpha(1,2,j), connectedI_alpha(2,2,j)
call convertOrbIdsToModelSpaceIds(alphas_Icfg(1,1,k), connectedI_alpha(1,1,j), p, q, extype, pmodel, qmodel)
! for E_pp E_rs and E_ppE_rr case
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
!if(i.eq.218)then
! print *,"j=",j," k=",k,"p=",p,"q=",q,"NSOMOalpha=",NSOMOalpha, "pmodel=",pmodel,"qmodel=",qmodel, "extype=",extype,&
! "conn somo=",connectedI_alpha(1,1,j),connectedI_alpha(2,1,j),&
! "conn domo=",connectedI_alpha(1,2,j),connectedI_alpha(2,2,j)
! do m=1,colsikpq
! print *,idxs_connectedI_alpha(j)+m-1
! enddo
!endif
!print *,"j=",j," Nsomo=",NSOMOalpha," rowsikpq=",rowsikpq," colsikpq=",colsikpq, " p=",pmodel," q=",qmodel, " extyp=",extype
totcolsTKI += colsikpq
rowsTKI = rowsikpq
enddo
!if(i.eq.1)then
! print *,"n_st=",n_st,"rowsTKI=",rowsTKI, " nconnectedI=",nconnectedI, &
! "totcolsTKI=",totcolsTKI
!endif
allocate(TKI(n_st,rowsTKI,totcolsTKI)) ! coefficients of CSF
! Initialize the integral container
! dims : (totcolsTKI, nconnectedI)
@ -1703,10 +1984,10 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) &
* psi_in(kk,idxs_connectedI_alpha(j)+m-1)
enddo
!if(i.eq.1) then
! print *,AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha)
!endif
enddo
!if(i.eq.1) then
! print *,"j=",j,"psi_in=",psi_in(1,idxs_connectedI_alpha(j)+m-1)
!endif
enddo
diagfactors_0 = diagfactors(j)*0.5d0
@ -1745,16 +2026,24 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
rowsTKI = rowsikpq
CCmattmp = 0.d0
!if(i.eq.1)then
! print *,"\t n_st=",n_st," colsikpq=",colsikpq," rowsTKI=",rowsTKI,&
! " | ",size(TKIGIJ,1),size(AIJpqContainer,1),size(CCmattmp,1)
!endif
call dgemm('N','N', n_st, colsikpq, rowsTKI, 1.d0, &
TKIGIJ(1,1,j), size(TKIGIJ,1), &
AIJpqContainer(1,1,pmodel,qmodel,extype,NSOMOalpha), &
size(AIJpqContainer,1), 0.d0, &
CCmattmp, size(CCmattmp,1) )
!print *,"j=",j,"colsikpq=",colsikpq, "sizeTIG=",size(TKIGIJ,1),"sizeaijpq=",size(AIJpqContainer,1)
do m = 1,colsikpq
call omp_set_lock(lock(idxs_connectedI_alpha(j)+m-1))
do kk = 1,n_st
psi_out(kk,idxs_connectedI_alpha(j)+m-1) += CCmattmp(kk,m)
!if(dabs(CCmattmp(kk,m)).gt.1e-10)then
! print *, CCmattmp(kk,m), " | ",idxs_connectedI_alpha(j)+m-1
!end if
enddo
call omp_unset_lock(lock(idxs_connectedI_alpha(j)+m-1))
enddo
@ -1789,6 +2078,10 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
!$OMP END DO
!$OMP END PARALLEL
!print *," ----- "
!do i=1,sze
! print *,"i=",i," psi_out(i)=",psi_out(1,i)
!end do
call omp_set_max_active_levels(4)
deallocate(diag_energies)

0
src/dav_general_mat/test_dav.irp.f → src/dav_general_mat/test_dav.irp.f.example
View File

13
src/davidson/diagonalization_hcfg.irp.f
View File

@ -112,6 +112,8 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
double precision, allocatable :: U(:,:), U_csf(:,:), overlap(:,:)
double precision, allocatable :: tmpU(:,:), tmpW(:,:)
double precision, pointer :: W(:,:), W_csf(:,:)
!double precision, pointer :: W2(:,:), W_csf2(:,:)
!double precision, allocatable :: U2(:,:), U_csf2(:,:)
logical :: disk_based
double precision :: energy_shift(N_st_diag_in*davidson_sze_max)
@ -234,12 +236,15 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
call c_f_pointer(ptr_w, W_csf, (/sze_csf,N_st_diag*itermax/))
else
allocate(W(sze,N_st_diag),W_csf(sze_csf,N_st_diag*itermax))
!allocate(W2(sze,N_st_diag),W_csf2(sze_csf,N_st_diag*itermax))
endif
allocate( &
! Large
U(sze,N_st_diag), &
!U2(sze,N_st_diag), &
U_csf(sze_csf,N_st_diag*itermax), &
!U_csf2(sze_csf,N_st_diag*itermax), &
! Small
h(N_st_diag*itermax,N_st_diag*itermax), &
@ -325,7 +330,7 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
enddo
enddo
!tmpU =0.0d0
!tmpU(1,2)=1.0d0
!tmpU(1,1)=1.0d0
double precision :: irp_rdtsc
double precision :: ticks_0, ticks_1
integer*8 :: irp_imax
@ -348,9 +353,9 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
!call convertWFfromDETtoCSF(N_st_diag,u_in(1,1),W_csf2(1,1))
!do i=1,sze_csf
! print *,"I=",i," qp=",W_csf2(i,1)," my=",W_csf(i,1)," diff=",dabs(W_csf2(i,1))-dabs(W_csf(i,1))
! if(dabs(dabs(W_csf2(i,1))-dabs(W_csf(i,1))) .gt. 1.0e-10)then
! print *,"somo=",psi_configuration(1,1,i)," domo=",psi_configuration(1,2,i)," diff=",dabs(W_csf2(i,1))-dabs(W_csf(i,1))
! endif
! !if(dabs(dabs(W_csf2(i,1))-dabs(W_csf(i,1))) .gt. 1.0e-10)then
! ! print *,"somo=",psi_configuration(1,1,i)," domo=",psi_configuration(1,2,i)," diff=",dabs(W_csf2(i,1))-dabs(W_csf(i,1))
! !endif
!end do
!stop
deallocate(tmpW)

50
src/determinants/determinants.irp.f
View File

@ -329,6 +329,7 @@ END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (psi_det_size,N_states) ]
&BEGIN_PROVIDER [ integer, psi_det_sorted_bit_order, (psi_det_size) ]
implicit none
BEGIN_DOC
! Determinants on which we apply $\langle i|H|psi \rangle$ for perturbation.
@ -337,8 +338,8 @@ END_PROVIDER
! function.
END_DOC
call sort_dets_by_det_search_key(N_det, psi_det, psi_coef, size(psi_coef,1), &
psi_det_sorted_bit, psi_coef_sorted_bit, N_states)
call sort_dets_by_det_search_key_ordered(N_det, psi_det, psi_coef, size(psi_coef,1), &
psi_det_sorted_bit, psi_coef_sorted_bit, N_states, psi_det_sorted_bit_order)
END_PROVIDER
@ -1005,3 +1006,48 @@ BEGIN_PROVIDER [ double precision, psi_det_Hii, (N_det) ]
END_PROVIDER
subroutine sort_dets_by_det_search_key_ordered(Ndet, det_in, coef_in, sze, det_out, coef_out, N_st, iorder)
use bitmasks
implicit none
integer, intent(in) :: Ndet, N_st, sze
integer(bit_kind), intent(in) :: det_in (N_int,2,sze)
double precision , intent(in) :: coef_in(sze,N_st)
integer(bit_kind), intent(out) :: det_out (N_int,2,sze)
double precision , intent(out) :: coef_out(sze,N_st)
integer, intent(out) :: iorder(sze)
BEGIN_DOC
! Determinants are sorted according to their :c:func:`det_search_key`.
! Useful to accelerate the search of a random determinant in the wave
! function.
!
! /!\ The first dimension of coef_out and coef_in need to be psi_det_size
!
END_DOC
integer :: i,j,k
integer*8, allocatable :: bit_tmp(:)
integer*8, external :: det_search_key
allocate ( bit_tmp(Ndet) )
do i=1,Ndet
iorder(i) = i
!$DIR FORCEINLINE
bit_tmp(i) = det_search_key(det_in(1,1,i),N_int)
enddo
call i8sort(bit_tmp,iorder,Ndet)
!DIR$ IVDEP
do i=1,Ndet
do j=1,N_int
det_out(j,1,i) = det_in(j,1,iorder(i))
det_out(j,2,i) = det_in(j,2,iorder(i))
enddo
do k=1,N_st
coef_out(i,k) = coef_in(iorder(i),k)
enddo
enddo
deallocate(bit_tmp)
end

94
src/determinants/slater_rules.irp.f
View File

@ -83,7 +83,7 @@ subroutine get_excitation(det1,det2,exc,degree,phase,Nint)
! exc(1,1,1) = q
! exc(1,2,1) = p
! T^alpha_pq : exc(0,1,2) = 1
! T^beta_pq : exc(0,1,2) = 1
! exc(0,2,2) = 1
! exc(1,1,2) = q
! exc(1,2,2) = p
@ -434,6 +434,98 @@ subroutine get_single_excitation(det1,det2,exc,phase,Nint)
end
subroutine get_single_excitation_cfg(cfg1,cfg2,p,q,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Returns the excitation operator between two singly excited configurations.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: cfg1(Nint,2)
integer(bit_kind), intent(in) :: cfg2(Nint,2)
integer, intent(out) :: p, q
integer :: tz
integer :: l, ispin, idx_hole, idx_particle, ishift
integer :: nperm
integer :: i,j,k,m,n
integer :: high, low
integer :: a,b,c,d
integer(bit_kind) :: hole, particle, tmp
integer :: exc(0:2,2,2)
ASSERT (Nint > 0)
nperm = 0
p = 0
q = 0
exc(0,1,1) = 0
exc(0,2,1) = 0
exc(0,1,2) = 0
exc(0,2,2) = 0
do ispin = 1,2
ishift = 1-bit_kind_size
do l=1,Nint
ishift = ishift + bit_kind_size
if (cfg1(l,ispin) == cfg2(l,ispin)) then
cycle
endif
tmp = xor( cfg1(l,ispin), cfg2(l,ispin) )
particle = iand(tmp, cfg2(l,ispin))
hole = iand(tmp, cfg1(l,ispin))
if (particle /= 0_bit_kind) then
tz = trailz(particle)
exc(0,2,ispin) = 1
exc(1,2,ispin) = tz+ishift
!print *,"part ",tz+ishift, " ispin=",ispin
endif
if (hole /= 0_bit_kind) then
tz = trailz(hole)
exc(0,1,ispin) = 1
exc(1,1,ispin) = tz+ishift
!print *,"hole ",tz+ishift, " ispin=",ispin
endif
if ( iand(exc(0,1,ispin),exc(0,2,ispin)) /= 1) then ! exc(0,1,ispin)/=1 and exc(0,2,ispin) /= 1
cycle
endif
high = max(exc(1,1,ispin), exc(1,2,ispin))-1
low = min(exc(1,1,ispin), exc(1,2,ispin))
ASSERT (low >= 0)
ASSERT (high > 0)
k = shiftr(high,bit_kind_shift)+1
j = shiftr(low,bit_kind_shift)+1
m = iand(high,bit_kind_size-1)
n = iand(low,bit_kind_size-1)
if (j==k) then
nperm = nperm + popcnt(iand(cfg1(j,ispin), &
iand( shiftl(1_bit_kind,m)-1_bit_kind, &
not(shiftl(1_bit_kind,n))+1_bit_kind)) )
else
nperm = nperm + popcnt( &
iand(cfg1(j,ispin), &
iand(not(0_bit_kind), &
(not(shiftl(1_bit_kind,n)) + 1_bit_kind) ))) &
+ popcnt(iand(cfg1(k,ispin), &
(shiftl(1_bit_kind,m) - 1_bit_kind ) ))
do i=j+1,k-1
nperm = nperm + popcnt(cfg1(i,ispin))
end do
endif
! Set p and q
q = max(exc(1,1,1),exc(1,1,2))
p = max(exc(1,2,1),exc(1,2,2))
return
enddo
enddo
end
subroutine bitstring_to_list_ab( string, list, n_elements, Nint)
use bitmasks
implicit none

8
src/hartree_fock/scf.irp.f
View File

@ -83,16 +83,12 @@ subroutine run()
PROVIDE scf_algorithm
if(scf_algorithm .eq. "DIIS_MO") then
call Roothaan_Hall_SCF_MO()
elseif(scf_algorithm .eq. "DIIS_MODIF") then
call Roothaan_Hall_SCF_MODIF()
elseif(scf_algorithm .eq. "DIIS") then
if(scf_algorithm .eq. "DIIS") then
call Roothaan_Hall_SCF()
elseif(scf_algorithm .eq. "Simple") then
call Roothaan_Hall_SCF_Simple()
else
print *, ' not implemented yet:', scf_algorithm
print *, scf_algorithm, ' not implemented yet'
endif
call ezfio_set_hartree_fock_energy(SCF_energy)

20
src/mo_two_e_ints/mo_bi_integrals.irp.f
View File

@ -245,18 +245,16 @@ subroutine add_integrals_to_map(mask_ijkl)
return
endif
double precision :: accu_bis
accu_bis = 0.d0
call wall_time(wall_1)
size_buffer = min( (qp_max_mem/(nproc*5)),mo_num*mo_num*mo_num)
size_buffer = min(mo_num*mo_num*mo_num,8000000)
print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+&
ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'
!$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
!$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
!$OMP wall_0,thread_num,accu_bis) &
!$OMP wall_0,thread_num) &
!$OMP DEFAULT(NONE) &
!$OMP SHARED(size_buffer,ao_num,mo_num,n_i,n_j,n_k,n_l, &
!$OMP mo_coef_transp, &
@ -434,10 +432,10 @@ subroutine add_integrals_to_map(mask_ijkl)
!$OMP END DO NOWAIT
deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3)
integer :: index_needed
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
real(mo_integrals_threshold,integral_kind))
if (n_integrals > 0) then
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
real(mo_integrals_threshold,integral_kind))
endif
deallocate(buffer_i, buffer_value)
!$OMP END PARALLEL
call map_merge(mo_integrals_map)
@ -527,12 +525,10 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
call wall_time(wall_1)
call cpu_time(cpu_1)
double precision :: accu_bis
accu_bis = 0.d0
!$OMP PARALLEL PRIVATE(m,l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
!$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
!$OMP wall_0,thread_num,accu_bis) &
!$OMP wall_0,thread_num) &
!$OMP DEFAULT(NONE) &
!$OMP SHARED(size_buffer,ao_num,mo_num,n_i,n_j,n_k, &
!$OMP mo_coef_transp, &
@ -730,8 +726,6 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
!$OMP END DO NOWAIT
deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3)
integer :: index_needed
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
real(mo_integrals_threshold,integral_kind))
deallocate(buffer_i, buffer_value)

12
src/non_h_ints_mu/debug_integ_jmu_modif.irp.f
View File

@ -306,7 +306,7 @@ subroutine test_int2_grad1_u12_ao()
call num_int2_grad1_u12_ao(i, j, ipoint, integ)
i_exc = int2_grad1_u12_ao(1,i,j,ipoint)
i_exc = int2_grad1_u12_ao(i,j,ipoint,1)
i_num = integ(1)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
@ -318,7 +318,7 @@ subroutine test_int2_grad1_u12_ao()
acc_tot += acc_ij
normalz += dabs(i_num)
i_exc = int2_grad1_u12_ao(2,i,j,ipoint)
i_exc = int2_grad1_u12_ao(i,j,ipoint,2)
i_num = integ(2)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
@ -330,7 +330,7 @@ subroutine test_int2_grad1_u12_ao()
acc_tot += acc_ij
normalz += dabs(i_num)
i_exc = int2_grad1_u12_ao(3,i,j,ipoint)
i_exc = int2_grad1_u12_ao(i,j,ipoint,3)
i_num = integ(3)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
@ -382,7 +382,7 @@ subroutine test_int2_u_grad1u_total_j1b2()
call num_int2_u_grad1u_total_j1b2(i, j, ipoint, integ)
i_exc = x * int2_u_grad1u_j1b2(i,j,ipoint) - int2_u_grad1u_x_j1b2(1,i,j,ipoint)
i_exc = x * int2_u_grad1u_j1b2(i,j,ipoint) - int2_u_grad1u_x_j1b2(i,j,ipoint,1)
i_num = integ(1)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
@ -394,7 +394,7 @@ subroutine test_int2_u_grad1u_total_j1b2()
acc_tot += acc_ij
normalz += dabs(i_num)
i_exc = y * int2_u_grad1u_j1b2(i,j,ipoint) - int2_u_grad1u_x_j1b2(2,i,j,ipoint)
i_exc = y * int2_u_grad1u_j1b2(i,j,ipoint) - int2_u_grad1u_x_j1b2(i,j,ipoint,2)
i_num = integ(2)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
@ -406,7 +406,7 @@ subroutine test_int2_u_grad1u_total_j1b2()
acc_tot += acc_ij
normalz += dabs(i_num)
i_exc = z * int2_u_grad1u_j1b2(i,j,ipoint) - int2_u_grad1u_x_j1b2(3,i,j,ipoint)
i_exc = z * int2_u_grad1u_j1b2(i,j,ipoint) - int2_u_grad1u_x_j1b2(i,j,ipoint,3)
i_num = integ(3)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then

122
src/non_h_ints_mu/grad_squared.irp.f
View File

@ -70,9 +70,9 @@ BEGIN_PROVIDER [ double precision, gradu_squared_u_ij_mu, (ao_num, ao_num, n_poi
gradu_squared_u_ij_mu(i,j,ipoint) = tmp1 * int2_grad1u2_grad2u2_j1b2(i,j,ipoint) &
+ tmp2 * int2_u2_j1b2 (i,j,ipoint) &
+ tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_j1b2(1,i,j,ipoint) &
+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_j1b2(2,i,j,ipoint) &
+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_j1b2(3,i,j,ipoint)
+ tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_j1b2(i,j,ipoint,1) &
+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_j1b2(i,j,ipoint,2) &
+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_j1b2(i,j,ipoint,3)
enddo
enddo
enddo
@ -104,11 +104,11 @@ END_PROVIDER
! ---
!BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao_num)]
!BEGIN_PROVIDER [double precision, tc_grad_square_ao_loop, (ao_num, ao_num, ao_num, ao_num)]
!
! BEGIN_DOC
! !
! ! tc_grad_square_ao(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_1 u(r1,r2)|^2 | ij>
! ! tc_grad_square_ao_loop(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_1 u(r1,r2)|^2 | ij>
! !
! END_DOC
!
@ -142,8 +142,8 @@ END_PROVIDER
! 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)
! !write(11,*) tc_grad_square_ao(k,i,l,j)
! tc_grad_square_ao_loop(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
! !write(11,*) tc_grad_square_ao_loop(k,i,l,j)
! enddo
! enddo
! enddo
@ -155,19 +155,23 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_PROVIDER [double precision, tc_grad_square_ao_loop, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_DOC
!
! tc_grad_square_ao(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_1 u(r1,r2)|^2 | ij>
! tc_grad_square_ao_loop(k,i,l,j) = 1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_2 u(r1,r2)|^2 | ij>
!
END_DOC
implicit none
integer :: ipoint, i, j, k, l
double precision :: weight1, ao_ik_r, ao_i_r
double precision :: time0, time1
double precision, allocatable :: ac_mat(:,:,:,:), bc_mat(:,:,:,:)
print*, ' providing tc_grad_square_ao_loop ...'
call wall_time(time0)
allocate(ac_mat(ao_num,ao_num,ao_num,ao_num))
ac_mat = 0.d0
allocate(bc_mat(ao_num,ao_num,ao_num,ao_num))
@ -177,10 +181,12 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
weight1 = final_weight_at_r_vector(ipoint)
do i = 1, ao_num
ao_i_r = weight1 * aos_in_r_array_transp(ipoint,i)
!ao_i_r = weight1 * aos_in_r_array_transp(ipoint,i)
ao_i_r = weight1 * aos_in_r_array(i,ipoint)
do k = 1, ao_num
ao_ik_r = ao_i_r * aos_in_r_array_transp(ipoint,k)
!ao_ik_r = ao_i_r * aos_in_r_array_transp(ipoint,k)
ao_ik_r = ao_i_r * aos_in_r_array(k,ipoint)
do j = 1, ao_num
do l = 1, ao_num
@ -196,7 +202,7 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
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) + bc_mat(k,i,l,j)
tc_grad_square_ao_loop(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i) + bc_mat(k,i,l,j)
enddo
enddo
enddo
@ -205,6 +211,9 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
deallocate(ac_mat)
deallocate(bc_mat)
call wall_time(time1)
print*, ' Wall time for tc_grad_square_ao_loop = ', time1 - time0
END_PROVIDER
! ---
@ -329,9 +338,9 @@ BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num,
tmp9 = int2_u_grad1u_j1b2(i,j,ipoint)
u12_grad1_u12_j1b_grad1_j1b(i,j,ipoint) = tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_j1b2(1,i,j,ipoint) &
+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_j1b2(2,i,j,ipoint) &
+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_j1b2(3,i,j,ipoint)
u12_grad1_u12_j1b_grad1_j1b(i,j,ipoint) = tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_j1b2(i,j,ipoint,1) &
+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_j1b2(i,j,ipoint,2) &
+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_j1b2(i,j,ipoint,3)
enddo
enddo
enddo
@ -343,3 +352,86 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_DOC
!
! tc_grad_square_ao(k,i,l,j) = 1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_2 u(r1,r2)|^2 | ij>
!
END_DOC
implicit none
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(:,:,:)
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))
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)
!$OMP DO SCHEDULE (static)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
tc_grad_square_ao(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(ac_mat)
call wall_time(time1)
print*, ' Wall time for tc_grad_square_ao = ', time1 - time0
END_PROVIDER
! ---

91
src/non_h_ints_mu/grad_squared_manu.irp.f
View File

@ -10,51 +10,75 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
implicit none
integer :: ipoint, i, j, k, l
double precision :: weight1, ao_ik_r, ao_i_r,contrib,contrib2
double precision, allocatable :: ac_mat(:,:,:,:), bc_mat(:,:,:,:)
double precision :: wall1, wall0
double precision :: time0, time1
double precision, allocatable :: ac_mat(:,:,:,:), b_mat(:,:,:), tmp(:,:,:)
print*, ' providing tc_grad_square_ao_test ...'
call wall_time(time0)
provide u12sq_j1bsq_test u12_grad1_u12_j1b_grad1_j1b_test grad12_j12_test
call wall_time(wall0)
allocate(ac_mat(ao_num,ao_num,ao_num,ao_num))
ac_mat = 0.d0
allocate(bc_mat(ao_num,ao_num,ao_num,ao_num))
bc_mat = 0.d0
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))
do ipoint = 1, n_points_final_grid
weight1 = final_weight_at_r_vector(ipoint)
do j = 1, ao_num
do l = 1, ao_num
contrib = u12sq_j1bsq_test(l,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b_test(l,j,ipoint)
contrib2=grad12_j12_test(l,j,ipoint)
do i = 1, ao_num
ao_i_r = weight1 * aos_in_r_array(i,ipoint)
do k = 1, ao_num
ao_ik_r = ao_i_r * aos_in_r_array(k,ipoint)
ac_mat(k,i,l,j) += ao_ik_r * contrib
bc_mat(k,i,l,j) += ao_ik_r * contrib2
enddo
enddo
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
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_test, ao_num)
!$OMP DO SCHEDULE (static)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
tc_grad_square_ao_test(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i) + bc_mat(k,i,l,j)
tc_grad_square_ao_test(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
enddo
enddo
enddo
enddo
call wall_time(wall1)
print*,'wall time for tc_grad_square_ao_test',wall1 - wall0
!$OMP END DO
!$OMP END PARALLEL
deallocate(ac_mat)
deallocate(bc_mat)
call wall_time(time1)
print*, ' Wall time for tc_grad_square_ao_test = ', time1 - time0
END_PROVIDER
@ -88,6 +112,7 @@ BEGIN_PROVIDER [ double precision, u12sq_j1bsq_test, (ao_num, ao_num, n_points_f
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b_test, (ao_num, ao_num, n_points_final_grid) ]
@ -99,8 +124,9 @@ BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b_test, (ao_num, ao
double precision :: time0, time1
double precision, external :: overlap_gauss_r12_ao
provide int2_u_grad1u_x_j1b2_test
print*, ' providing u12_grad1_u12_j1b_grad1_j1b_test ...'
provide int2_u_grad1u_x_j1b2_test
call wall_time(time0)
do ipoint = 1, n_points_final_grid
@ -126,9 +152,9 @@ BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b_test, (ao_num, ao
tmp9 = int2_u_grad1u_j1b2_test(i,j,ipoint)
u12_grad1_u12_j1b_grad1_j1b_test(i,j,ipoint) = tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_j1b2_test(1,i,j,ipoint) &
+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_j1b2_test(2,i,j,ipoint) &
+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_j1b2_test(3,i,j,ipoint)
u12_grad1_u12_j1b_grad1_j1b_test(i,j,ipoint) = tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_j1b2_test(i,j,ipoint,1) &
+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_j1b2_test(i,j,ipoint,2) &
+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_j1b2_test(i,j,ipoint,3)
enddo
enddo
enddo
@ -192,3 +218,4 @@ BEGIN_PROVIDER [ double precision, grad12_j12_test, (ao_num, ao_num, n_points_fi
END_PROVIDER
! ---

170
src/non_h_ints_mu/new_grad_tc.irp.f
View File

@ -1,22 +1,21 @@
! ---
BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (3, ao_num, ao_num, n_points_final_grid)]
BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
!
! int2_grad1_u12_ao(:,i,j,ipoint) = \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_i(r2) \phi_j(r2)
! int2_grad1_u12_ao(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_i(r2) \phi_j(r2)
!
! where r1 = r(ipoint)
!
! if J(r1,r2) = u12:
!
! int2_grad1_u12_ao(:,i,j,ipoint) = 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] \phi_i(r2) \phi_j(r2)
! int2_grad1_u12_ao(i,j,ipoint,:) = 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] \phi_i(r2) \phi_j(r2)
! = 0.5 * [ v_ij_erf_rk_cst_mu(i,j,ipoint) * r(:) - x_v_ij_erf_rk_cst_mu(i,j,ipoint,:) ]
!
! if J(r1,r2) = u12 x v1 x v2
!
! int2_grad1_u12_ao(:,i,j,ipoint) = v1 x [ 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] v2 \phi_i(r2) \phi_j(r2) ]
! int2_grad1_u12_ao(i,j,ipoint,:) = v1 x [ 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] v2 \phi_i(r2) \phi_j(r2) ]
! - \grad_1 v1 x [ \int dr2 u12 v2 \phi_i(r2) \phi_j(r2) ]
! = 0.5 v_1b(ipoint) * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint) * r(:)
! - 0.5 v_1b(ipoint) * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,:)
@ -27,8 +26,12 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (3, ao_num, ao_num, n_poin
implicit none
integer :: ipoint, i, j
double precision :: time0, time1
double precision :: x, y, z, tmp_x, tmp_y, tmp_z, tmp0, tmp1, tmp2
print*, ' providing int2_grad1_u12_ao ...'
call wall_time(time0)
PROVIDE j1b_type
if(j1b_type .eq. 3) then
@ -49,9 +52,9 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (3, ao_num, ao_num, n_poin
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(1,i,j,ipoint) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_tmp_j1b(1,i,j,ipoint) - tmp2 * tmp_x
int2_grad1_u12_ao(2,i,j,ipoint) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_tmp_j1b(2,i,j,ipoint) - tmp2 * tmp_y
int2_grad1_u12_ao(3,i,j,ipoint) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_tmp_j1b(3,i,j,ipoint) - tmp2 * tmp_z
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
@ -67,9 +70,9 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (3, ao_num, ao_num, n_poin
do i = 1, ao_num
tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
int2_grad1_u12_ao(1,i,j,ipoint) = tmp1 * x - x_v_ij_erf_rk_cst_mu_tmp(1,i,j,ipoint)
int2_grad1_u12_ao(2,i,j,ipoint) = tmp1 * y - x_v_ij_erf_rk_cst_mu_tmp(2,i,j,ipoint)
int2_grad1_u12_ao(3,i,j,ipoint) = tmp1 * z - x_v_ij_erf_rk_cst_mu_tmp(3,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)
enddo
enddo
enddo
@ -78,6 +81,9 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (3, ao_num, ao_num, n_poin
endif
call wall_time(time1)
print*, ' Wall time for int2_grad1_u12_ao = ', time1 - time0
END_PROVIDER
! ---
@ -94,7 +100,7 @@ BEGIN_PROVIDER [ double precision, int1_grad2_u12_ao, (3, ao_num, ao_num, n_poin
!
! int1_grad2_u12_ao(:,i,j,ipoint) = +0.5 x \int dr1 [-(r1 - r2) (erf(mu * r12)-1)r_12] \phi_i(r1) \phi_j(r1)
! = -0.5 * [ v_ij_erf_rk_cst_mu(i,j,ipoint) * r(:) - x_v_ij_erf_rk_cst_mu(i,j,ipoint,:) ]
! = -int2_grad1_u12_ao(:,i,j,ipoint)
! = -int2_grad1_u12_ao(i,j,ipoint,:)
!
! if J(r1,r2) = u12 x v1 x v2
!
@ -131,9 +137,9 @@ BEGIN_PROVIDER [ double precision, int1_grad2_u12_ao, (3, ao_num, ao_num, n_poin
tmp1 = tmp0 * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint)
tmp2 = v_ij_u_cst_mu_j1b(i,j,ipoint)
int1_grad2_u12_ao(1,i,j,ipoint) = -tmp1 * x + tmp0 * x_v_ij_erf_rk_cst_mu_tmp_j1b(1,i,j,ipoint) - tmp2 * tmp_x
int1_grad2_u12_ao(2,i,j,ipoint) = -tmp1 * y + tmp0 * x_v_ij_erf_rk_cst_mu_tmp_j1b(2,i,j,ipoint) - tmp2 * tmp_y
int1_grad2_u12_ao(3,i,j,ipoint) = -tmp1 * z + tmp0 * x_v_ij_erf_rk_cst_mu_tmp_j1b(3,i,j,ipoint) - tmp2 * tmp_z
int1_grad2_u12_ao(1,i,j,ipoint) = -tmp1 * x + tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,1) - tmp2 * tmp_x
int1_grad2_u12_ao(2,i,j,ipoint) = -tmp1 * y + tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,2) - tmp2 * tmp_y
int1_grad2_u12_ao(3,i,j,ipoint) = -tmp1 * z + tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,3) - tmp2 * tmp_z
enddo
enddo
enddo
@ -148,11 +154,11 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_loop, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_DOC
!
! tc_grad_and_lapl_ao(k,i,l,j) = < k l | -1/2 \Delta_1 u(r1,r2) - \grad_1 u(r1,r2) . \grad_1 | ij >
! tc_grad_and_lapl_ao_loop(k,i,l,j) = < k l | -1/2 \Delta_1 u(r1,r2) - \grad_1 u(r1,r2) . \grad_1 | ij >
!
! = 1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
!
@ -165,8 +171,12 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
double precision :: weight1, contrib_x, contrib_y, contrib_z, tmp_x, tmp_y, tmp_z
double precision :: ao_k_r, ao_i_r, ao_i_dx, ao_i_dy, ao_i_dz
double precision :: ao_j_r, ao_l_r, ao_l_dx, ao_l_dy, ao_l_dz
double precision :: time0, time1
double precision, allocatable :: ac_mat(:,:,:,:)
print*, ' providing tc_grad_and_lapl_ao_loop ...'
call wall_time(time0)
allocate(ac_mat(ao_num,ao_num,ao_num,ao_num))
ac_mat = 0.d0
@ -176,24 +186,32 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
do i = 1, ao_num
ao_i_r = weight1 * aos_in_r_array_transp (ipoint,i)
ao_i_dx = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,1)
ao_i_dy = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,2)
ao_i_dz = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,3)
!ao_i_r = weight1 * aos_in_r_array_transp (ipoint,i)
!ao_i_dx = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,1)
!ao_i_dy = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,2)
!ao_i_dz = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,3)
ao_i_r = weight1 * aos_in_r_array (i,ipoint)
ao_i_dx = weight1 * aos_grad_in_r_array(i,ipoint,1)
ao_i_dy = weight1 * aos_grad_in_r_array(i,ipoint,2)
ao_i_dz = weight1 * aos_grad_in_r_array(i,ipoint,3)
do k = 1, ao_num
ao_k_r = aos_in_r_array_transp(ipoint,k)
!ao_k_r = aos_in_r_array_transp(ipoint,k)
ao_k_r = aos_in_r_array(k,ipoint)
tmp_x = ao_k_r * ao_i_dx - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1)
tmp_y = ao_k_r * ao_i_dy - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2)
tmp_z = ao_k_r * ao_i_dz - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3)
!tmp_x = ao_k_r * ao_i_dx - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1)
!tmp_y = ao_k_r * ao_i_dy - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2)
!tmp_z = ao_k_r * ao_i_dz - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3)
tmp_x = ao_k_r * ao_i_dx - ao_i_r * aos_grad_in_r_array(k,ipoint,1)
tmp_y = ao_k_r * ao_i_dy - ao_i_r * aos_grad_in_r_array(k,ipoint,2)
tmp_z = ao_k_r * ao_i_dz - ao_i_r * aos_grad_in_r_array(k,ipoint,3)
do j = 1, ao_num
do l = 1, ao_num
contrib_x = int2_grad1_u12_ao(1,l,j,ipoint) * tmp_x
contrib_y = int2_grad1_u12_ao(2,l,j,ipoint) * tmp_y
contrib_z = int2_grad1_u12_ao(3,l,j,ipoint) * tmp_z
contrib_x = int2_grad1_u12_ao(l,j,ipoint,1) * tmp_x
contrib_y = int2_grad1_u12_ao(l,j,ipoint,2) * tmp_y
contrib_z = int2_grad1_u12_ao(l,j,ipoint,3) * tmp_z
ac_mat(k,i,l,j) += contrib_x + contrib_y + contrib_z
enddo
@ -223,9 +241,9 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
! do i = 1, ao_num
! do k = 1, ao_num
! contrib_x = int2_grad1_u12_ao(1,k,i,ipoint) * tmp_x
! contrib_y = int2_grad1_u12_ao(2,k,i,ipoint) * tmp_y
! contrib_z = int2_grad1_u12_ao(3,k,i,ipoint) * tmp_z
! contrib_x = int2_grad1_u12_ao(k,i,ipoint,1) * tmp_x
! contrib_y = int2_grad1_u12_ao(k,i,ipoint,2) * tmp_y
! contrib_z = int2_grad1_u12_ao(k,i,ipoint,3) * tmp_z
! ac_mat(k,i,l,j) += contrib_x + contrib_y + contrib_z
! enddo
@ -240,8 +258,8 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, 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)
!tc_grad_and_lapl_ao(k,i,l,j) = ac_mat(k,i,l,j)
tc_grad_and_lapl_ao_loop(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
!tc_grad_and_lapl_ao_loop(k,i,l,j) = ac_mat(k,i,l,j)
enddo
enddo
enddo
@ -249,6 +267,92 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
deallocate(ac_mat)
call wall_time(time1)
print*, ' Wall time for tc_grad_and_lapl_ao_loop = ', time1 - time0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_DOC
!
! tc_grad_and_lapl_ao(k,i,l,j) = < k l | -1/2 \Delta_1 u(r1,r2) - \grad_1 u(r1,r2) . \grad_1 | ij >
!
! = 1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
!
! This is obtained by integration by parts.
!
END_DOC
implicit none
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(:,:,:,:)
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))
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)
!$OMP DO SCHEDULE (static)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
tc_grad_and_lapl_ao(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
!tc_grad_and_lapl_ao(k,i,l,j) = ac_mat(k,i,l,j)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(ac_mat)
call wall_time(time1)
print*, ' Wall time for tc_grad_and_lapl_ao = ', time1 - time0
END_PROVIDER
! ---

107
src/non_h_ints_mu/new_grad_tc_manu.irp.f
View File

@ -1,20 +1,20 @@
BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (3, ao_num, ao_num, n_points_final_grid)]
BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
!
! int2_grad1_u12_ao_test(:,i,j,ipoint) = \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_i(r2) \phi_j(r2)
! int2_grad1_u12_ao_test(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_i(r2) \phi_j(r2)
!
! where r1 = r(ipoint)
!
! if J(r1,r2) = u12:
!
! int2_grad1_u12_ao_test(:,i,j,ipoint) = 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] \phi_i(r2) \phi_j(r2)
! int2_grad1_u12_ao_test(i,j,ipoint,:) = 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] \phi_i(r2) \phi_j(r2)
! = 0.5 * [ v_ij_erf_rk_cst_mu(i,j,ipoint) * r(:) - x_v_ij_erf_rk_cst_mu(i,j,ipoint,:) ]
!
! if J(r1,r2) = u12 x v1 x v2
!
! int2_grad1_u12_ao_test(:,i,j,ipoint) = v1 x [ 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] v2 \phi_i(r2) \phi_j(r2) ]
! int2_grad1_u12_ao_test(i,j,ipoint,:) = v1 x [ 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] v2 \phi_i(r2) \phi_j(r2) ]
! - \grad_1 v1 x [ \int dr2 u12 v2 \phi_i(r2) \phi_j(r2) ]
! = 0.5 v_1b(ipoint) * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint) * r(:)
! - 0.5 v_1b(ipoint) * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,:)
@ -25,8 +25,12 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (3, ao_num, ao_num, n
implicit none
integer :: ipoint, i, j
double precision :: time0, time1
double precision :: x, y, z, tmp_x, tmp_y, tmp_z, tmp0, tmp1, tmp2
print*, ' providing int2_grad1_u12_ao_test ...'
call wall_time(time0)
PROVIDE j1b_type
if(j1b_type .eq. 3) then
@ -43,14 +47,13 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (3, ao_num, ao_num, n
do j = 1, ao_num
do i = 1, ao_num
! if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-12)cycle
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(1,i,j,ipoint) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_tmp_j1b_test(1,i,j,ipoint) - tmp2 * tmp_x
int2_grad1_u12_ao_test(2,i,j,ipoint) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_tmp_j1b_test(2,i,j,ipoint) - tmp2 * tmp_y
int2_grad1_u12_ao_test(3,i,j,ipoint) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_tmp_j1b_test(3,i,j,ipoint) - tmp2 * tmp_z
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
@ -66,9 +69,9 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (3, ao_num, ao_num, n
do i = 1, ao_num
tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
int2_grad1_u12_ao_test(1,i,j,ipoint) = tmp1 * x - x_v_ij_erf_rk_cst_mu_tmp(1,i,j,ipoint)
int2_grad1_u12_ao_test(2,i,j,ipoint) = tmp1 * y - x_v_ij_erf_rk_cst_mu_tmp(2,i,j,ipoint)
int2_grad1_u12_ao_test(3,i,j,ipoint) = tmp1 * z - x_v_ij_erf_rk_cst_mu_tmp(3,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
@ -77,8 +80,13 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (3, ao_num, ao_num, n
endif
call wall_time(time1)
print*, ' Wall time for int2_grad1_u12_ao_test = ', time1 - time0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_DOC
@ -92,48 +100,57 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_
END_DOC
implicit none
integer :: ipoint, i, j, k, l
integer :: ipoint, i, j, k, l, m
double precision :: weight1, contrib_x, contrib_y, contrib_z, tmp_x, tmp_y, tmp_z
double precision :: ao_k_r, ao_i_r, ao_i_dx, ao_i_dy, ao_i_dz
double precision, allocatable :: ac_mat(:,:,:,:)
double precision :: wall0, wall1
double precision :: time0, time1
double precision, allocatable :: ac_mat(:,:,:,:), b_mat(:,:,:,:)
print*, ' providing tc_grad_and_lapl_ao_test ...'
call wall_time(time0)
provide int2_grad1_u12_ao_test
call wall_time(wall0)
allocate(ac_mat(ao_num,ao_num,ao_num,ao_num))
ac_mat = 0.d0
do ipoint = 1, n_points_final_grid
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
do j = 1, ao_num
do l = 1, ao_num
contrib_x = int2_grad1_u12_ao_test(1,l,j,ipoint)
contrib_y = int2_grad1_u12_ao_test(2,l,j,ipoint)
contrib_z = int2_grad1_u12_ao_test(3,l,j,ipoint)
do i = 1, ao_num
ao_i_r = weight1 * aos_in_r_array (i,ipoint)
ao_i_dx = weight1 * aos_grad_in_r_array_transp(1,i,ipoint)
ao_i_dy = weight1 * aos_grad_in_r_array_transp(2,i,ipoint)
ao_i_dz = weight1 * aos_grad_in_r_array_transp(3,i,ipoint)
allocate(b_mat(n_points_final_grid,ao_num,ao_num,3), ac_mat(ao_num,ao_num,ao_num,ao_num))
do k = 1, ao_num
ao_k_r = aos_in_r_array(k,ipoint)
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
tmp_x = ao_k_r * ao_i_dx - ao_i_r * aos_grad_in_r_array_transp(1,k,ipoint)
tmp_y = ao_k_r * ao_i_dy - ao_i_r * aos_grad_in_r_array_transp(2,k,ipoint)
tmp_z = ao_k_r * ao_i_dz - ao_i_r * aos_grad_in_r_array_transp(3,k,ipoint)
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)
tmp_x *= contrib_x
tmp_y *= contrib_y
tmp_z *= contrib_z
ac_mat(k,i,l,j) += tmp_x + tmp_y + tmp_z
enddo
enddo
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)
!$OMP DO SCHEDULE (static)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
@ -143,11 +160,15 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print*,'wall time for tc_grad_and_lapl_ao_test',wall1 - wall0
deallocate(ac_mat)
call wall_time(time1)
print*, ' Wall time for tc_grad_and_lapl_ao_test = ', time1 - time0
END_PROVIDER
! ---

4
src/non_h_ints_mu/total_tc_int.irp.f
View File

@ -7,6 +7,7 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist, (ao_num, ao_num, ao_num, ao
integer :: i, j, k, l
double precision :: wall1, wall0
print *, ' providing ao_tc_int_chemist ...'
call wall_time(wall0)
if(test_cycle_tc)then
@ -36,6 +37,7 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist_test, (ao_num, ao_num, ao_nu
integer :: i, j, k, l
double precision :: wall1, wall0
print *, ' providing ao_tc_int_chemist_test ...'
call wall_time(wall0)
do j = 1, ao_num
@ -47,8 +49,10 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist_test, (ao_num, ao_num, ao_nu
enddo
enddo
enddo
call wall_time(wall1)
print *, ' wall time for ao_tc_int_chemist_test ', wall1 - wall0
END_PROVIDER
! ---

14
src/non_hermit_dav/biorthog.irp.f
View File

@ -444,8 +444,8 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
endif
call check_biorthog(n, n_real_eigv, leigvec, reigvec, accu_d, accu_nd, S, thr_d, thr_nd, .true.)
!call impose_biorthog_qr(n, n_real_eigv, leigvec, reigvec)
!call impose_biorthog_lu(n, n_real_eigv, leigvec, reigvec)
!call impose_biorthog_qr(n, n_real_eigv, thr_d, thr_nd, leigvec, reigvec)
!call impose_biorthog_lu(n, n_real_eigv, thr_d, thr_nd, leigvec, reigvec)
! ---
@ -611,7 +611,7 @@ subroutine non_hrmt_bieig_random_diag(n, A, leigvec, reigvec, n_real_eigv, eigva
enddo
accu_nd = dsqrt(accu_nd)
if(accu_nd .lt. 1d-8) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
! L x R is already bi-orthogonal
print *, ' L & T bi-orthogonality: ok'
@ -623,7 +623,7 @@ subroutine non_hrmt_bieig_random_diag(n, A, leigvec, reigvec, n_real_eigv, eigva
print *, ' L & T bi-orthogonality: not imposed yet'
print *, ' accu_nd = ', accu_nd
call impose_biorthog_qr(n, n_real_eigv, leigvec, reigvec)
call impose_biorthog_qr(n, n_real_eigv, thresh_biorthog_diag, thresh_biorthog_nondiag, leigvec, reigvec)
deallocate( S )
endif
@ -633,7 +633,7 @@ subroutine non_hrmt_bieig_random_diag(n, A, leigvec, reigvec, n_real_eigv, eigva
return
end
end subroutine non_hrmt_bieig_random_diag
! ---
@ -961,7 +961,7 @@ subroutine non_hrmt_bieig_fullvect(n, A, leigvec, reigvec, n_real_eigv, eigval)
enddo
accu_nd = dsqrt(accu_nd)
if( accu_nd .lt. 1d-8 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
! L x R is already bi-orthogonal
!print *, ' L & T bi-orthogonality: ok'
@ -973,7 +973,7 @@ subroutine non_hrmt_bieig_fullvect(n, A, leigvec, reigvec, n_real_eigv, eigval)
!print *, ' L & T bi-orthogonality: not imposed yet'
!print *, ' accu_nd = ', accu_nd
call impose_biorthog_qr(n, n, leigvec, reigvec)
call impose_biorthog_qr(n, n, thresh_biorthog_diag, thresh_biorthog_nondiag, leigvec, reigvec)
deallocate( S )
endif

53
src/non_hermit_dav/new_routines.irp.f
View File

@ -132,9 +132,9 @@ subroutine non_hrmt_diag_split_degen_bi_orthog(n, A, leigvec, reigvec, n_real_ei
!!! ONCE ALL EIGENVALUES ARE REAL ::: CHECK BI-ORTHONORMALITY
! check bi-orthogonality
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, .false.)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if( accu_nd .lt. 1d-10 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print *, ' '
@ -149,14 +149,14 @@ subroutine non_hrmt_diag_split_degen_bi_orthog(n, A, leigvec, reigvec, n_real_ei
deallocate(S_nh_inv_half)
call impose_orthog_degen_eigvec(n, eigval, reigvec_tmp)
call impose_orthog_degen_eigvec(n, eigval, leigvec_tmp)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, .false.)
if( accu_nd .lt. 1d-10 ) then
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
call impose_biorthog_qr(n, n, leigvec_tmp, reigvec_tmp, S)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, .false.)
if( accu_nd .lt. 1d-10 ) then
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
@ -200,10 +200,10 @@ subroutine non_hrmt_diag_split_degen_bi_orthog(n, A, leigvec, reigvec, n_real_ei
shift_current = max(1.d-10,shift_current)
print*,'Thr for eigenvectors = ',shift_current
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, shift_current, thr_norm, .false.)
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, .false.)
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if( accu_nd .lt. 1d-10 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'Something went wrong in non_hrmt_diag_split_degen_bi_orthog'
@ -354,14 +354,14 @@ subroutine non_hrmt_diag_split_degen_s_inv_half(n, A, leigvec, reigvec, n_real_e
!!! ONCE ALL EIGENVALUES ARE REAL ::: CHECK BI-ORTHONORMALITY
! check bi-orthogonality
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, .false.)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if( accu_nd .lt. 1d-10 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print *, ' '
print *, ' bi-orthogonality: not imposed yet'
if(complex_root)then
if(complex_root) then
print *, ' '
print *, ' '
print *, ' orthog between degen eigenvect'
@ -369,9 +369,9 @@ subroutine non_hrmt_diag_split_degen_s_inv_half(n, A, leigvec, reigvec, n_real_e
! bi-orthonormalization using orthogonalization of left, right and then QR between left and right
call impose_orthog_degen_eigvec(n, eigval, reigvec_tmp) ! orthogonalization of reigvec
call impose_orthog_degen_eigvec(n, eigval, leigvec_tmp) ! orthogonalization of leigvec
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if( accu_nd .lt. 1d-10 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ', accu_nd
@ -387,8 +387,8 @@ subroutine non_hrmt_diag_split_degen_s_inv_half(n, A, leigvec, reigvec, n_real_e
print*,'S^{-1/2} exists !!'
call bi_ortho_s_inv_half(n,leigvec_tmp,reigvec_tmp,S_nh_inv_half) ! use of S^{-1/2} bi-orthonormalization
endif
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, .false.)
if( accu_nd .lt. 1d-10 ) then
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
@ -431,10 +431,10 @@ subroutine non_hrmt_diag_split_degen_s_inv_half(n, A, leigvec, reigvec, n_real_e
shift_current = max(1.d-10,shift_current)
print*,'Thr for eigenvectors = ',shift_current
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, shift_current, thr_norm, .false.)
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, .false.)
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if( accu_nd .lt. 1d-10 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'Something went wrong in non_hrmt_diag_split_degen_bi_orthog'
@ -472,6 +472,7 @@ subroutine non_hrmt_fock_mat(n, A, leigvec, reigvec, n_real_eigv, eigval)
double precision :: accu,thr_cut
double precision, allocatable :: S_nh_inv_half(:,:)
logical :: complex_root
double precision :: thr_norm=1d0
thr_cut = 1.d-15
@ -580,9 +581,9 @@ subroutine non_hrmt_fock_mat(n, A, leigvec, reigvec, n_real_eigv, eigval)
!!! ONCE ALL EIGENVALUES ARE REAL ::: CHECK BI-ORTHONORMALITY
! check bi-orthogonality
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if( accu_nd .lt. 1d-10 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print *, ' '
@ -593,9 +594,9 @@ subroutine non_hrmt_fock_mat(n, A, leigvec, reigvec, n_real_eigv, eigval)
print *, ' '
! bi-orthonormalization using orthogonalization of left, right and then QR between left and right
call impose_unique_biorthog_degen_eigvec(n, eigval, mo_coef, leigvec_tmp, reigvec_tmp)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print*,'accu_nd = ',accu_nd
if( accu_nd .lt. 1d-10 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
@ -608,8 +609,8 @@ subroutine non_hrmt_fock_mat(n, A, leigvec, reigvec, n_real_eigv, eigval)
call bi_ortho_s_inv_half(n,leigvec_tmp,reigvec_tmp,S_nh_inv_half) ! use of S^{-1/2} bi-orthonormalization
endif
endif
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S)
if( accu_nd .lt. 1d-10 ) then
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
@ -651,11 +652,11 @@ subroutine non_hrmt_fock_mat(n, A, leigvec, reigvec, n_real_eigv, eigval)
print*,'Checking for final reigvec/leigvec'
shift_current = max(1.d-10,shift_current)
print*,'Thr for eigenvectors = ',shift_current
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec,shift_current)
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S)
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, shift_current, thr_norm, .false.)
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if( accu_nd .lt. 1d-10 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'Something went wrong in non_hrmt_diag_split_degen_bi_orthog'

10
src/scf_utils/diagonalize_fock.irp.f
View File

@ -20,6 +20,12 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
enddo
enddo
!print *, ' Fock_matrix_MO :'
!do i = 1, mo_num
! write(*, '(100(f15.7, 2x))') (Fock_matrix_MO(j,i), j = 1, mo_num)
!enddo
if(frozen_orb_scf)then
integer :: iorb,jorb
do i = 1, n_core_orb
@ -89,6 +95,10 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
call dsyevd( 'V', 'U', mo_num, F, &
size(F,1), diag, work, lwork, iwork, liwork, info)
deallocate(iwork)
!print*, ' Fock eigval:'
!do i = 1, mo_num
! print *, diag(i)
!enddo
if (info /= 0) then

68
src/scf_utils/diis.irp.f
View File

@ -248,3 +248,71 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_AO_a, (AO_num, AO_num)]
implicit none
double precision, allocatable :: scratch(:,:)
allocate(scratch(AO_num, AO_num))
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, 1.d0 &
, Fock_Matrix_AO_alpha, size(Fock_Matrix_AO_alpha, 1), SCF_density_matrix_ao_alpha, size(SCF_Density_Matrix_AO_alpha, 1) &
, 0.d0, scratch, size(scratch, 1) )
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, 1.d0 &
, scratch, size(scratch, 1), AO_Overlap, size(AO_Overlap, 1) &
, 0.d0, FPS_SPF_Matrix_AO_a, size(FPS_SPF_Matrix_AO_a, 1) )
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, 1.d0 &
, AO_Overlap, size(AO_Overlap, 1), SCF_density_matrix_ao_alpha, size(SCF_density_matrix_ao_alpha, 1) &
, 0.d0, scratch, size(scratch, 1) )
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, -1.d0 &
, scratch, size(scratch, 1), Fock_Matrix_AO_alpha, size(Fock_Matrix_AO_alpha, 1) &
, 1.d0, FPS_SPF_Matrix_AO_a, size(FPS_SPF_Matrix_AO_a, 1) )
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_AO_b, (AO_num, AO_num)]
implicit none
double precision, allocatable :: scratch(:,:)
allocate(scratch(AO_num, AO_num))
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, 1.d0 &
, Fock_Matrix_AO_beta, size(Fock_Matrix_AO_beta, 1), SCF_density_matrix_ao_beta, size(SCF_Density_Matrix_AO_beta, 1) &
, 0.d0, scratch, size(scratch, 1) )
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, 1.d0 &
, scratch, size(scratch, 1), AO_Overlap, size(AO_Overlap, 1) &
, 0.d0, FPS_SPF_Matrix_AO_b, size(FPS_SPF_Matrix_AO_b, 1) )
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, 1.d0 &
, AO_Overlap, size(AO_Overlap, 1), SCF_density_matrix_ao_beta, size(SCF_density_matrix_ao_beta, 1) &
, 0.d0, scratch, size(scratch, 1) )
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, -1.d0 &
, scratch, size(scratch, 1), Fock_Matrix_AO_beta, size(Fock_Matrix_AO_beta, 1) &
, 1.d0, FPS_SPF_Matrix_AO_b, size(FPS_SPF_Matrix_AO_b, 1) )
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_MO_a, (mo_num, mo_num)]
implicit none
call ao_to_mo(FPS_SPF_Matrix_AO_a, size(FPS_SPF_Matrix_AO_a, 1), FPS_SPF_Matrix_MO_a, size(FPS_SPF_Matrix_MO_a, 1))
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_MO_b, (mo_num, mo_num)]
implicit none
call ao_to_mo(FPS_SPF_Matrix_AO_b, size(FPS_SPF_Matrix_AO_b, 1), FPS_SPF_Matrix_MO_b, size(FPS_SPF_Matrix_MO_b, 1))
END_PROVIDER
! ---

4
src/scf_utils/fock_matrix.irp.f
View File

@ -15,7 +15,7 @@
!
! Rcc = Acc Fcc^a + Bcc Fcc^b
! Roo = Aoo Foo^a + Boo Foo^b
! Rcc = Avv Fvv^a + Bvv Fvv^b
! Rvv = Avv Fvv^a + Bvv Fvv^b
! Fcv = (F^a + F^b)/2
!
! F^a: Fock matrix alpha (MO), F^b: Fock matrix beta (MO)
@ -267,3 +267,5 @@ BEGIN_PROVIDER [ double precision, SCF_energy ]
END_PROVIDER
! ---

57
src/scf_utils/rh_scf_simple.irp.f
View File

@ -63,35 +63,34 @@ END_DOC
energy_SCF = SCF_energy
Delta_energy_SCF = energy_SCF - energy_SCF_previous
double precision :: level_shift_save
level_shift_save = level_shift
mo_coef_save(1:ao_num,1:mo_num) = mo_coef(1:ao_num,1:mo_num)
do while (Delta_energy_SCF > 0.d0)
mo_coef(1:ao_num,1:mo_num) = mo_coef_save
if (level_shift <= .1d0) then
level_shift = 1.d0
else
level_shift = level_shift * 3.0d0
endif
TOUCH mo_coef level_shift
mo_coef(1:ao_num,1:mo_num) = eigenvectors_Fock_matrix_MO(1:ao_num,1:mo_num)
if(frozen_orb_scf)then
call reorder_core_orb
call initialize_mo_coef_begin_iteration
endif
TOUCH mo_coef
Delta_energy_SCF = SCF_energy - energy_SCF_previous
energy_SCF = SCF_energy
if (level_shift-level_shift_save > 40.d0) then
level_shift = level_shift_save * 4.d0
SOFT_TOUCH level_shift
exit
endif
!double precision :: level_shift_save
!level_shift_save = level_shift
!mo_coef_save(1:ao_num,1:mo_num) = mo_coef(1:ao_num,1:mo_num)
!do while (Delta_energy_SCF > 0.d0)
! mo_coef(1:ao_num,1:mo_num) = mo_coef_save
! if (level_shift <= .1d0) then
! level_shift = 1.d0
! else
! level_shift = level_shift * 3.0d0
! endif
! TOUCH mo_coef level_shift
! mo_coef(1:ao_num,1:mo_num) = eigenvectors_Fock_matrix_MO(1:ao_num,1:mo_num)
! if(frozen_orb_scf)then
! call reorder_core_orb
! call initialize_mo_coef_begin_iteration
! endif
! TOUCH mo_coef
! Delta_energy_SCF = SCF_energy - energy_SCF_previous
! energy_SCF = SCF_energy
! if (level_shift-level_shift_save > 40.d0) then
! level_shift = level_shift_save * 4.d0
! SOFT_TOUCH level_shift
! exit
! endif
!enddo
!level_shift = level_shift * 0.5d0
!SOFT_TOUCH level_shift
enddo
level_shift = level_shift * 0.5d0
SOFT_TOUCH level_shift
energy_SCF_previous = energy_SCF
! Print results at the end of each iteration
@ -100,7 +99,7 @@ END_DOC
iteration_SCF, energy_SCF, Delta_energy_SCF, max_error_DIIS, level_shift, dim_DIIS
if(Delta_energy_SCF < 0.d0) then
call save_mos
call save_mos()
endif
if(qp_stop()) exit

16
src/scf_utils/roothaan_hall_scf.irp.f
View File

@ -86,10 +86,9 @@ END_DOC
iteration_SCF,dim_DIIS &
)
Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0
Fock_matrix_AO_beta = Fock_matrix_AO*0.5d0
Fock_matrix_AO_alpha = Fock_matrix_AO!*0.5d0
Fock_matrix_AO_beta = Fock_matrix_AO!*0.5d0
TOUCH Fock_matrix_AO_alpha Fock_matrix_AO_beta
endif
MO_coef = eigenvectors_Fock_matrix_MO
@ -100,18 +99,14 @@ END_DOC
TOUCH MO_coef
! Calculate error vectors
max_error_DIIS = maxval(Abs(FPS_SPF_Matrix_MO))
! SCF energy
energy_SCF = SCF_energy
Delta_energy_SCF = energy_SCF - energy_SCF_previous
if ( (SCF_algorithm == 'DIIS').and.(Delta_energy_SCF > 0.d0) ) then
Fock_matrix_AO(1:ao_num,1:ao_num) = Fock_matrix_DIIS (1:ao_num,1:ao_num,index_dim_DIIS)
Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0
Fock_matrix_AO_beta = Fock_matrix_AO*0.5d0
Fock_matrix_AO_alpha = Fock_matrix_AO!*0.5d0
Fock_matrix_AO_beta = Fock_matrix_AO!*0.5d0
TOUCH Fock_matrix_AO_alpha Fock_matrix_AO_beta
endif
@ -147,6 +142,9 @@ END_DOC
SOFT_TOUCH level_shift
energy_SCF_previous = energy_SCF
! Calculate error vectors
max_error_DIIS = maxval(Abs(FPS_SPF_Matrix_MO))
! Print results at the end of each iteration
write(6,'(I4, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, I3)') &

70
src/tc_bi_ortho/tc_som.irp.f Normal file
View File

@ -0,0 +1,70 @@
! ---
program tc_som
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
implicit none
print *, ' starting ...'
print *, ' do not forget to do tc-scf first'
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
! my_n_pt_r_grid = 10 ! small grid for quick debug
! my_n_pt_a_grid = 26 ! small grid for quick debug
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
PROVIDE mu_erf
print *, ' mu = ', mu_erf
PROVIDE j1b_type
print *, ' j1b_type = ', j1b_type
print *, j1b_pen
read_wf = .true.
touch read_wf
call main()
end
! ---
subroutine main()
implicit none
integer :: i, i_HF, degree
double precision :: hmono_1, htwoe_1, hthree_1, htot_1
double precision :: hmono_2, htwoe_2, hthree_2, htot_2
double precision :: U_SOM
PROVIDE N_int N_det
do i = 1, N_det
call get_excitation_degree(HF_bitmask, psi_det(1,1,i), degree, N_int)
if(degree == 0) then
i_HF = i
exit
endif
enddo
print *, ' HF determinants:', i_HF
print *, ' N_det :', N_det
U_SOM = 0.d0
do i = 1, N_det
if(i == i_HF) cycle
call htilde_mu_mat_bi_ortho(psi_det(1,1,i_HF), psi_det(1,1,i), N_int, hmono_1, htwoe_1, hthree_1, htot_1)
call htilde_mu_mat_bi_ortho(psi_det(1,1,i), psi_det(1,1,i_HF), N_int, hmono_2, htwoe_2, hthree_2, htot_2)
U_SOM += htot_1 * htot_2
enddo
U_SOM = 0.5d0 * U_SOM
print *, ' U_SOM = ', U_SOM
return
end subroutine main
! ---

38
src/tc_keywords/EZFIO.cfg
View File

@ -134,7 +134,31 @@ default: False
type: integer
doc: nb of Gaussians used to fit Jastrow fcts
interface: ezfio,provider,ocaml
default: 6
default: 20
[tcscf_algorithm]
type: character*(32)
doc: Type of TCSCF algorithm used. Possible choices are [Simple | DIIS]
interface: ezfio,provider,ocaml
default: Simple
[test_cycle_tc]
type: logical
doc: If |true|, the integrals of the three-body jastrow are computed with cycles
interface: ezfio,provider,ocaml
default: False
[thresh_biorthog_diag]
type: Threshold
doc: Threshold to determine if diagonal elements of the bi-orthogonal condition L.T x R are close enouph to 1
interface: ezfio,provider,ocaml
default: 1.e-6
[thresh_biorthog_nondiag]
type: Threshold
doc: Threshold to determine if non-diagonal elements of L.T x R are close enouph to 0
interface: ezfio,provider,ocaml
default: 1.e-6
[max_dim_diis_tcscf]
type: integer
@ -154,21 +178,9 @@ 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
interface: ezfio,provider,ocaml
default: False

31
src/tc_scf/diago_bi_ort_tcfock.irp.f
View File

@ -13,14 +13,10 @@
integer :: n_real_tc
integer :: i, j, k, l
double precision :: accu_d, accu_nd, accu_tmp
double precision :: thr_d, thr_nd
double precision :: norm
double precision, allocatable :: eigval_right_tmp(:)
double precision, allocatable :: F_tmp(:,:)
thr_d = 1d-6
thr_nd = 1d-6
allocate( eigval_right_tmp(mo_num), F_tmp(mo_num,mo_num) )
PROVIDE Fock_matrix_tc_mo_tot
@ -38,13 +34,13 @@
F_tmp(i,i) += level_shift_tcscf
enddo
call non_hrmt_bieig( mo_num, F_tmp, thr_d, thr_nd &
, fock_tc_leigvec_mo, fock_tc_reigvec_mo &
call non_hrmt_bieig( mo_num, F_tmp, thresh_biorthog_diag, thresh_biorthog_nondiag &
, fock_tc_leigvec_mo, fock_tc_reigvec_mo &
, n_real_tc, eigval_right_tmp )
!if(max_ov_tc_scf)then
! call non_hrmt_fock_mat( mo_num, F_tmp, thr_d, thr_nd &
! , fock_tc_leigvec_mo, fock_tc_reigvec_mo &
! call non_hrmt_fock_mat( mo_num, F_tmp, thresh_biorthog_diag, thresh_biorthog_nondiag &
! , fock_tc_leigvec_mo, fock_tc_reigvec_mo &
! , n_real_tc, eigval_right_tmp )
!else
! call non_hrmt_diag_split_degen_bi_orthog( mo_num, F_tmp &
@ -88,16 +84,16 @@
else
accu_tmp = overlap_fock_tc_eigvec_mo(k,i)
accu_nd += accu_tmp * accu_tmp
if(dabs(overlap_fock_tc_eigvec_mo(k,i)) .gt. thr_nd)then
if(dabs(overlap_fock_tc_eigvec_mo(k,i)) .gt. thresh_biorthog_nondiag)then
print *, 'k,i', k, i, overlap_fock_tc_eigvec_mo(k,i)
endif
endif
enddo
enddo
accu_nd = dsqrt(accu_nd) / accu_d
if(accu_nd .gt. thr_nd) then
if(accu_nd .gt. thresh_biorthog_nondiag) then
print *, ' bi-orthog failed'
print *, ' accu_nd MO = ', accu_nd, thr_nd
print *, ' accu_nd MO = ', accu_nd, thresh_biorthog_nondiag
print *, ' overlap_fock_tc_eigvec_mo = '
do i = 1, mo_num
write(*,'(100(F16.10,X))') overlap_fock_tc_eigvec_mo(i,:)
@ -107,14 +103,14 @@
! ---
if(dabs(accu_d - dble(mo_num))/dble(mo_num) .gt. thr_d) then
if(dabs(accu_d - dble(mo_num))/dble(mo_num) .gt. thresh_biorthog_diag) then
print *, ' mo_num = ', mo_num
print *, ' accu_d MO = ', accu_d, thr_d
print *, ' accu_d MO = ', accu_d, thresh_biorthog_diag
print *, ' normalizing vectors ...'
do i = 1, mo_num
norm = dsqrt(dabs(overlap_fock_tc_eigvec_mo(i,i)))
if(norm .gt. thr_d) then
if(norm .gt. thresh_biorthog_diag) then
do k = 1, mo_num
fock_tc_reigvec_mo(k,i) *= 1.d0/norm
fock_tc_leigvec_mo(k,i) *= 1.d0/norm
@ -137,16 +133,16 @@
else
accu_tmp = overlap_fock_tc_eigvec_mo(k,i)
accu_nd += accu_tmp * accu_tmp
if(dabs(overlap_fock_tc_eigvec_mo(k,i)) .gt. thr_nd)then
if(dabs(overlap_fock_tc_eigvec_mo(k,i)) .gt. thresh_biorthog_nondiag)then
print *, 'k,i', k, i, overlap_fock_tc_eigvec_mo(k,i)
endif
endif
enddo
enddo
accu_nd = dsqrt(accu_nd) / accu_d
if(accu_nd .gt. thr_nd) then
if(accu_nd .gt. thresh_biorthog_diag) then
print *, ' bi-orthog failed'
print *, ' accu_nd MO = ', accu_nd, thr_nd
print *, ' accu_nd MO = ', accu_nd, thresh_biorthog_nondiag
print *, ' overlap_fock_tc_eigvec_mo = '
do i = 1, mo_num
write(*,'(100(F16.10,X))') overlap_fock_tc_eigvec_mo(i,:)
@ -177,6 +173,7 @@ END_PROVIDER
double precision :: accu, accu_d
double precision, allocatable :: tmp(:,:)
PROVIDE mo_l_coef mo_r_coef
! ! MO_R x R
call dgemm( 'N', 'N', ao_num, mo_num, mo_num, 1.d0 &

78
src/tc_scf/fock_3e_bi_ortho_uhf.irp.f
View File

@ -310,46 +310,6 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_a, (ao_num, ao_num)]
deallocate(f_tmp)
!$OMP END PARALLEL
! TODO
! !$OMP PARALLEL DEFAULT (NONE) &
! !$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk, &
! !$OMP i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) &
! !$OMP SHARED (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_a)
! !$OMP DO
! do g = 1, ao_num
! do e = 1, ao_num
! dm_ge_a = TCSCF_bi_ort_dm_ao_alpha(g,e)
! dm_ge_b = TCSCF_bi_ort_dm_ao_beta (g,e)
! dm_ge = dm_ge_a + dm_ge_b
! do d = 1, ao_num
! do k = 1, ao_num
! dm_dk_a = TCSCF_bi_ort_dm_ao_alpha(d,k)
! dm_dk_b = TCSCF_bi_ort_dm_ao_beta (d,k)
! dm_dk = dm_dk_a + dm_dk_b
! do mu = 1, ao_num
! do nu = 1, ao_num
! call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, e, k, i_mugd_nuek)
! call give_integrals_3_body_bi_ort_ao(mu, g, d, e, k, nu, i_mugd_eknu)
! call give_integrals_3_body_bi_ort_ao(mu, g, d, k, nu, e, i_mugd_knue)
! call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, k, e, i_mugd_nuke)
! call give_integrals_3_body_bi_ort_ao(mu, g, d, e, nu, k, i_mugd_enuk)
! call give_integrals_3_body_bi_ort_ao(mu, g, d, k, e, nu, i_mugd_kenu)
! fock_3e_uhf_ao_a(mu,nu) -= 0.5d0 * ( dm_ge * dm_dk * i_mugd_nuek &
! + dm_ge_a * dm_dk_a * i_mugd_eknu &
! + dm_ge_a * dm_dk_a * i_mugd_knue &
! - dm_ge_a * dm_dk * i_mugd_enuk &
! - dm_ge * dm_dk_a * i_mugd_kenu &
! - dm_ge_a * dm_dk_a * i_mugd_nuke &
! - dm_ge_b * dm_dk_b * i_mugd_nuke )
! enddo
! enddo
! enddo
! enddo
! enddo
! enddo
! !$OMP END DO
! !$OMP END PARALLEL
call wall_time(tf)
print *, ' total Wall time for fock_3e_uhf_ao_a =', tf - ti
@ -436,44 +396,6 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_b, (ao_num, ao_num)]
deallocate(f_tmp)
!$OMP END PARALLEL
! TODO
! !$OMP PARALLEL DO DEFAULT (NONE) &
! !$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk, &
! !$OMP i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) &
! !$OMP SHARED (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_b)
! do g = 1, ao_num
! do e = 1, ao_num
! dm_ge_a = TCSCF_bi_ort_dm_ao_alpha(g,e)
! dm_ge_b = TCSCF_bi_ort_dm_ao_beta (g,e)
! dm_ge = dm_ge_a + dm_ge_b
! do d = 1, ao_num
! do k = 1, ao_num
! dm_dk_a = TCSCF_bi_ort_dm_ao_alpha(d,k)
! dm_dk_b = TCSCF_bi_ort_dm_ao_beta (d,k)
! dm_dk = dm_dk_a + dm_dk_b
! do mu = 1, ao_num
! do nu = 1, ao_num
! call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, e, k, i_mugd_nuek)
! call give_integrals_3_body_bi_ort_ao(mu, g, d, e, k, nu, i_mugd_eknu)
! call give_integrals_3_body_bi_ort_ao(mu, g, d, k, nu, e, i_mugd_knue)
! call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, k, e, i_mugd_nuke)
! call give_integrals_3_body_bi_ort_ao(mu, g, d, e, nu, k, i_mugd_enuk)
! call give_integrals_3_body_bi_ort_ao(mu, g, d, k, e, nu, i_mugd_kenu)
! fock_3e_uhf_ao_b(mu,nu) -= 0.5d0 * ( dm_ge * dm_dk * i_mugd_nuek &
! + dm_ge_b * dm_dk_b * i_mugd_eknu &
! + dm_ge_b * dm_dk_b * i_mugd_knue &
! - dm_ge_b * dm_dk * i_mugd_enuk &
! - dm_ge * dm_dk_b * i_mugd_kenu &
! - dm_ge_b * dm_dk_b * i_mugd_nuke &
! - dm_ge_a * dm_dk_a * i_mugd_nuke )
! enddo
! enddo
! enddo
! enddo
! enddo
! enddo
! !$OMP END PARALLEL DO
call wall_time(tf)
print *, ' total Wall time for fock_3e_uhf_ao_b =', tf - ti

167
src/tc_scf/fock_tc.irp.f
View File

@ -1,29 +1,30 @@
! ---
BEGIN_PROVIDER [ double precision, two_e_tc_non_hermit_integral_alpha, (ao_num, ao_num)]
&BEGIN_PROVIDER [ double precision, two_e_tc_non_hermit_integral_beta , (ao_num, ao_num)]
BEGIN_DOC
! two_e_tc_non_hermit_integral_alpha(k,i) = <k| F^tc_alpha |i>
!
! where F^tc is the two-body part of the TC Fock matrix and k,i are AO basis functions
END_DOC
BEGIN_PROVIDER [ double precision, two_e_tc_non_hermit_integral_seq_alpha, (ao_num, ao_num)]
&BEGIN_PROVIDER [ double precision, two_e_tc_non_hermit_integral_seq_beta , (ao_num, ao_num)]
BEGIN_DOC
!
! two_e_tc_non_hermit_integral_seq_alpha(k,i) = <k| F^tc_alpha |i>
!
! where F^tc is the two-body part of the TC Fock matrix and k,i are AO basis functions
!
END_DOC
implicit none
integer :: i, j, k, l
double precision :: density, density_a, density_b
double precision :: t0, t1
two_e_tc_non_hermit_integral_alpha = 0.d0
two_e_tc_non_hermit_integral_beta = 0.d0
!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
!! TODO :: parallelization properly done
do i = 1, ao_num
do k = 1, ao_num
!!$OMP PARALLEL &
!!$OMP DEFAULT (NONE) &
!!$OMP PRIVATE (j,l,density_a,density_b,density) &
!!$OMP SHARED (i,k,ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,ao_non_hermit_term_chemist) &
!!$OMP SHARED (two_e_tc_non_hermit_integral_alpha,two_e_tc_non_hermit_integral_beta)
!!$OMP DO SCHEDULE (dynamic)
do j = 1, ao_num
do l = 1, ao_num
@ -31,6 +32,15 @@
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_alpha(k,i) += density * ao_two_e_tc_tot(l,j,k,i)
!! rho(l,j) * < k l| T | i j>
@ -41,32 +51,106 @@
!two_e_tc_non_hermit_integral_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_alpha(k,i) += density * ao_two_e_tc_tot(k,i,l,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>
two_e_tc_non_hermit_integral_beta (k,i) += density * ao_two_e_tc_tot(k,i,l,j)
two_e_tc_non_hermit_integral_seq_beta (k,i) += density * ao_two_e_tc_tot(k,i,l,j)
! rho_a(l,j) * < k l| T | j i>
two_e_tc_non_hermit_integral_alpha(k,i) -= density_a * ao_two_e_tc_tot(k,j,l,i)
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) * < k l| T | j i>
two_e_tc_non_hermit_integral_beta (k,i) -= density_b * ao_two_e_tc_tot(k,j,l,i)
two_e_tc_non_hermit_integral_seq_beta (k,i) -= density_b * ao_two_e_tc_tot(k,j,l,i)
enddo
enddo
!!$OMP END DO
!!$OMP END PARALLEL
enddo
enddo
!call wall_time(t1)
!print*, ' wall time for two_e_tc_non_hermit_integral_seq after = ', t1 - t0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, two_e_tc_non_hermit_integral_alpha, (ao_num, ao_num)]
&BEGIN_PROVIDER [ double precision, two_e_tc_non_hermit_integral_beta , (ao_num, ao_num)]
BEGIN_DOC
!
! two_e_tc_non_hermit_integral_alpha(k,i) = <k| F^tc_alpha |i>
!
! where F^tc is the two-body part of the TC Fock matrix and k,i are AO basis functions
!
END_DOC
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(:,:)
!print*, ' providing two_e_tc_non_hermit_integral ...'
!call wall_time(t0)
two_e_tc_non_hermit_integral_alpha = 0.d0
two_e_tc_non_hermit_integral_beta = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l, density_a, density_b, density, tmp_a, tmp_b, I_coul, I_kjli) &
!$OMP SHARED (ao_num, TCSCF_density_matrix_ao_alpha, TCSCF_density_matrix_ao_beta, ao_two_e_tc_tot, &
!$OMP two_e_tc_non_hermit_integral_alpha, two_e_tc_non_hermit_integral_beta)
allocate(tmp_a(ao_num,ao_num), tmp_b(ao_num,ao_num))
tmp_a = 0.d0
tmp_b = 0.d0
!$OMP DO
do j = 1, ao_num
do l = 1, ao_num
density_a = TCSCF_density_matrix_ao_alpha(l,j)
density_b = TCSCF_density_matrix_ao_beta (l,j)
density = density_a + density_b
do i = 1, ao_num
do k = 1, ao_num
I_coul = density * ao_two_e_tc_tot(k,i,l,j)
I_kjli = ao_two_e_tc_tot(k,j,l,i)
tmp_a(k,i) += I_coul - density_a * I_kjli
tmp_b(k,i) += I_coul - density_b * I_kjli
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do i = 1, ao_num
do j = 1, ao_num
two_e_tc_non_hermit_integral_alpha(j,i) += tmp_a(j,i)
two_e_tc_non_hermit_integral_beta (j,i) += tmp_b(j,i)
enddo
enddo
!$OMP END CRITICAL
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
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_tc_ao_alpha, (ao_num, ao_num)]
implicit none
BEGIN_DOC
! Total alpha TC Fock matrix : h_c + Two-e^TC terms on the AO basis
! Total alpha TC Fock matrix : h_c + Two-e^TC terms on the AO basis
END_DOC
Fock_matrix_tc_ao_alpha = ao_one_e_integrals_tc_tot &
+ two_e_tc_non_hermit_integral_alpha
implicit none
Fock_matrix_tc_ao_alpha = ao_one_e_integrals_tc_tot + two_e_tc_non_hermit_integral_alpha
END_PROVIDER
@ -75,12 +159,12 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_tc_ao_beta, (ao_num, ao_num)]
BEGIN_DOC
! Total beta TC Fock matrix : h_c + Two-e^TC terms on the AO basis
! Total beta TC Fock matrix : h_c + Two-e^TC terms on the AO basis
END_DOC
implicit none
Fock_matrix_tc_ao_beta = ao_one_e_integrals_tc_tot &
+ two_e_tc_non_hermit_integral_beta
Fock_matrix_tc_ao_beta = ao_one_e_integrals_tc_tot + two_e_tc_non_hermit_integral_beta
END_PROVIDER
@ -171,25 +255,38 @@ END_PROVIDER
do i = 1, elec_beta_num ! doc --> SOMO
do k = elec_beta_num+1, elec_alpha_num
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 = 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
do i = 1, elec_beta_num ! doc --> virt
do k = elec_alpha_num+1, mo_num
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 = 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
do i = elec_beta_num+1, elec_alpha_num ! SOMO --> virt
do k = elec_alpha_num+1, mo_num
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 = 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
END_PROVIDER

2
src/tc_scf/fock_three.irp.f
View File

@ -79,6 +79,8 @@ BEGIN_PROVIDER [double precision, diag_three_elem_hf]
double precision :: contrib, weight, four_third, one_third, two_third, exchange_int_231
double precision :: integral_aaa, hthree, integral_aab, integral_abb, integral_bbb
PROVIDE mo_l_coef mo_r_coef
!print *, ' providing diag_three_elem_hf'
if(.not. three_body_h_tc) then

362
src/tc_scf/rh_tcscf_diis.irp.f Normal file
View File

@ -0,0 +1,362 @@
! ---
subroutine rh_tcscf_diis()
implicit none
integer :: i, j, it
integer :: dim_DIIS, index_dim_DIIS
double precision :: etc_tot, etc_1e, etc_2e, etc_3e, e_save, e_delta
double precision :: tc_grad, g_save, g_delta, g_delta_th
double precision :: level_shift_save, rate_th
double precision :: t0, t1
double precision :: er_DIIS, er_delta, er_save, er_delta_th
double precision, allocatable :: F_DIIS(:,:,:), E_DIIS(:,:,:)
double precision, allocatable :: mo_r_coef_save(:,:), mo_l_coef_save(:,:)
logical, external :: qp_stop
it = 0
e_save = 0.d0
dim_DIIS = 0
g_delta_th = 1d0
er_delta_th = 1d0
rate_th = 100.d0 !0.01d0 !0.2d0
allocate(mo_r_coef_save(ao_num,mo_num), mo_l_coef_save(ao_num,mo_num))
mo_l_coef_save = 0.d0
mo_r_coef_save = 0.d0
allocate(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
call write_time(6)
! ---
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)') &
' 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)') &
'====', '================', '================', '================', '================', '================' &
, '================', '================', '================', '====', '========'
! first iteration (HF orbitals)
call wall_time(t0)
etc_tot = TC_HF_energy
etc_1e = TC_HF_one_e_energy
etc_2e = TC_HF_two_e_energy
etc_3e = 0.d0
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
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
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
! ---
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))
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
dim_DIIS = min(dim_DIIS+1, max_dim_DIIS_TCSCF)
! ---
if(dabs(e_delta) > 1.d-12) then
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), it, dim_DIIS)
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1) &
, Fock_matrix_tc_mo_tot, size(Fock_matrix_tc_mo_tot, 1) )
TOUCH Fock_matrix_tc_mo_tot fock_matrix_tc_diag_mo_tot
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)
!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
! ---
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
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) &
, Fock_matrix_tc_mo_tot, size(Fock_matrix_tc_mo_tot, 1) )
TOUCH Fock_matrix_tc_mo_tot fock_matrix_tc_diag_mo_tot
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)
!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
endif
! ---
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
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)
!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
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
level_shift_TCSCF = level_shift_save * 4.d0
SOFT_TOUCH level_shift_TCSCF
exit
endif
dim_DIIS = 0
enddo
! ---
level_shift_TCSCF = level_shift_TCSCF * 0.5d0
SOFT_TOUCH level_shift_TCSCF
etc_tot = TC_HF_energy
etc_1e = TC_HF_one_e_energy
etc_2e = TC_HF_two_e_energy
etc_3e = 0.d0
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
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
er_delta = er_DIIS - er_save
e_save = etc_tot
g_save = tc_grad
level_shift_save = level_shift_TCSCF
er_save = er_DIIS
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
if(g_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)
endif
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)
call ezfio_set_tc_scf_bitc_energy(TC_HF_energy)
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
end
! ---
subroutine extrapolate_TC_Fock_matrix(E_DIIS, F_DIIS, F_ao, size_F_ao, it, 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) :: it, 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(it-j, max_dim_DIIS_TCSCF)+1)
do i = 1, dim_DIIS
i_DIIS = min(dim_DIIS, mod(it-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
! ---

129
src/tc_scf/rh_tcscf_simple.irp.f Normal file
View File

@ -0,0 +1,129 @@
! ---
subroutine rh_tcscf_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, tc_grad
double precision :: er_DIIS
double precision, allocatable :: rho_old(:,:), rho_new(:,:)
allocate(rho_old(ao_num,ao_num), rho_new(ao_num,ao_num))
it = 0
e_save = 0.d0
dim_DIIS = 0
! ---
if(.not. bi_ortho) then
print *, ' grad_hermit = ', grad_hermit
call save_good_hermit_tc_eigvectors
TOUCH mo_coef
call save_mos
endif
! ---
if(bi_ortho) then
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)') &
' 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)') &
'====', '================', '================', '================', '================', '================' &
, '================', '================', '================', '====', '========'
! first iteration (HF orbitals)
call wall_time(t0)
etc_tot = TC_HF_energy
etc_1e = TC_HF_one_e_energy
etc_2e = TC_HF_two_e_energy
etc_3e = 0.d0
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
tc_grad = grad_non_hermit
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, 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
do while(tc_grad .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_l_coef = fock_tc_leigvec_ao
mo_r_coef = fock_tc_reigvec_ao
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 = TC_HF_energy
etc_1e = TC_HF_one_e_energy
etc_2e = TC_HF_two_e_energy
etc_3e = 0.d0
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
tc_grad = grad_non_hermit
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, 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
enddo
else
do while( (grad_hermit.gt.dsqrt(thresh_tcscf)) .and. (it.lt.n_it_tcscf_max) )
print*,'grad_hermit = ',grad_hermit
it += 1
print *, 'iteration = ', it
print *, '***'
print *, 'TC HF total energy = ', TC_HF_energy
print *, 'TC HF 1 e energy = ', TC_HF_one_e_energy
print *, 'TC HF 2 e energy = ', TC_HF_two_e_energy
print *, 'TC HF 3 body = ', diag_three_elem_hf
print *, '***'
print *, ''
call save_good_hermit_tc_eigvectors
TOUCH mo_coef
call save_mos
enddo
endif
print *, ' TCSCF Simple converged !'
call print_energy_and_mos()
deallocate(rho_old, rho_new)
end
! ---

8
src/tc_scf/rotate_tcscf_orbitals.irp.f
View File

@ -260,14 +260,10 @@ subroutine fix_right_to_one()
integer :: i, j, m, n, mm, tot_deg
double precision :: accu_d, accu_nd
double precision :: de_thr, ei, ej, de
double precision :: thr_d, thr_nd
integer, allocatable :: deg_num(:)
double precision, allocatable :: R0(:,:), L0(:,:), W(:,:), e0(:)
double precision, allocatable :: R(:,:), L(:,:), S(:,:), Stmp(:,:), tmp(:,:)
thr_d = 1d-7
thr_nd = 1d-7
n = ao_num
m = mo_num
@ -340,7 +336,7 @@ subroutine fix_right_to_one()
! ---
call impose_weighted_orthog_svd(n, mm, W, R)
call impose_weighted_biorthog_qr(n, mm, thr_d, thr_nd, R, W, L)
call impose_weighted_biorthog_qr(n, mm, thresh_biorthog_diag, thresh_biorthog_nondiag, R, W, L)
! ---
@ -353,7 +349,7 @@ subroutine fix_right_to_one()
endif
enddo
call check_weighted_biorthog_binormalize(n, m, L0, W, R0, thr_d, thr_nd, .true.)
call check_weighted_biorthog_binormalize(n, m, L0, W, R0, thresh_biorthog_diag, thresh_biorthog_nondiag, .true.)
deallocate(W, deg_num)

10
src/tc_scf/routines_rotates.irp.f
View File

@ -259,7 +259,7 @@ subroutine orthog_functions(m, n, coef, overlap)
double precision, intent(in) :: overlap(m,m)
double precision, intent(inout) :: coef(m,n)
double precision, allocatable :: stmp(:,:)
integer :: j
integer :: j, k
allocate(stmp(n,n))
call build_s_matrix(m, n, coef, coef, overlap, stmp)
@ -270,7 +270,13 @@ subroutine orthog_functions(m, n, coef, overlap)
call impose_orthog_svd_overlap(m, n, coef, overlap)
call build_s_matrix(m, n, coef, coef, overlap, stmp)
do j = 1, n
coef(1,:m) *= 1.d0/dsqrt(stmp(j,j))
! ---
! TODO: MANU check ici
!coef(1,:m) *= 1.d0/dsqrt(stmp(j,j))
do k = 1, m
coef(k,j) *= 1.d0/dsqrt(stmp(j,j))
enddo
! ---
enddo
call build_s_matrix(m, n, coef, coef, overlap, stmp)

232
src/tc_scf/tc_scf.irp.f
View File

@ -1,7 +1,9 @@
! ---
program tc_scf
BEGIN_DOC
! TODO : Put the documentation of the program here
! TODO : Put the documentation of the program here
END_DOC
implicit none
@ -15,14 +17,20 @@ program tc_scf
! my_n_pt_a_grid = 26 ! small grid for quick debug
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call create_guess()
call orthonormalize_mos()
PROVIDE mu_erf
print *, ' mu = ', mu_erf
PROVIDE j1b_type
print *, ' j1b_type = ', j1b_type
print *, j1b_pen
!call create_guess()
!call orthonormalize_mos()
PROVIDE tcscf_algorithm
if(tcscf_algorithm == 'DIIS') then
call rh_tcscf()
call rh_tcscf_diis()
elseif(tcscf_algorithm == 'Simple') then
call simple_tcscf()
call rh_tcscf_simple()
else
print *, ' not implemented yet', tcscf_algorithm
stop
@ -35,11 +43,7 @@ end
! ---
subroutine create_guess
BEGIN_DOC
! Create a MO guess if no MOs are present in the EZFIO directory
END_DOC
subroutine create_guess()
implicit none
logical :: exists
@ -48,19 +52,16 @@ subroutine create_guess
!call ezfio_has_mo_basis_mo_coef(exists)
exists = .false.
if (.not.exists) then
if(.not.exists) then
mo_label = 'Guess'
if (mo_guess_type == "HCore") then
if(mo_guess_type == "HCore") then
mo_coef = ao_ortho_lowdin_coef
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef, 1), 1.d-10)
TOUCH mo_coef
call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals, &
size(mo_one_e_integrals,1), &
size(mo_one_e_integrals,2), &
mo_label,1,.false.)
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals, size(mo_one_e_integrals, 1), size(mo_one_e_integrals, 2), mo_label, 1, .false.)
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef, 1), 1.d-10)
SOFT_TOUCH mo_coef
else if (mo_guess_type == "Huckel") then
elseif (mo_guess_type == "Huckel") then
call huckel_guess
else
print *, 'Unrecognized MO guess type : '//mo_guess_type
@ -72,198 +73,3 @@ subroutine create_guess
end subroutine create_guess
! ---
subroutine simple_tcscf()
implicit none
integer :: i, j, it
double precision :: e_save, e_delta, rho_delta
double precision, allocatable :: rho_old(:,:), rho_new(:,:)
allocate(rho_old(ao_num,ao_num), rho_new(ao_num,ao_num))
it = 0
print*,'iteration = ', it
!print*,'grad_hermit = ', grad_hermit
print*,'***'
print*,'TC HF total energy = ', TC_HF_energy
print*,'TC HF 1 e energy = ', TC_HF_one_e_energy
print*,'TC HF 2 e energy = ', TC_HF_two_e_energy
if(three_body_h_tc) then
print*,'TC HF 3 body = ', diag_three_elem_hf
endif
print*,'***'
e_delta = 10.d0
e_save = 0.d0 !TC_HF_energy
rho_delta = 10.d0
if(bi_ortho)then
mo_l_coef = fock_tc_leigvec_ao
mo_r_coef = fock_tc_reigvec_ao
rho_old = TCSCF_bi_ort_dm_ao
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
else
print *, ' grad_hermit = ', grad_hermit
call save_good_hermit_tc_eigvectors
TOUCH mo_coef
call save_mos
endif
! ---
if(bi_ortho) then
!do while(e_delta .gt. dsqrt(thresh_tcscf)) )
!do while(e_delta .gt. thresh_tcscf) )
!do while(rho_delta .gt. thresh_tcscf) )
!do while(grad_non_hermit_right .gt. dsqrt(thresh_tcscf))
do while(grad_non_hermit .gt. dsqrt(thresh_tcscf))
it += 1
if(it > n_it_tcscf_max) then
print *, ' max of TCSCF iterations is reached ', n_it_TCSCF_max
stop
endif
print *, ' ***'
print *, ' iteration = ', it
print *, ' TC HF total energy = ', TC_HF_energy
print *, ' TC HF 1 e energy = ', TC_HF_one_e_energy
print *, ' TC HF 2 non hermit = ', TC_HF_two_e_energy
if(three_body_h_tc) then
print *, ' TC HF 3 body = ', diag_three_elem_hf
endif
e_delta = dabs(TC_HF_energy - e_save)
print *, ' delta E = ', e_delta
print *, ' gradient = ', grad_non_hermit
print *, ' max TC DIIS error = ', maxval(abs(FQS_SQF_mo))
!print *, ' gradient= ', grad_non_hermit_right
!rho_new = TCSCF_bi_ort_dm_ao
!!print*, rho_new
!rho_delta = 0.d0
!do i = 1, ao_num
! do j = 1, ao_num
! rho_delta += dabs(rho_new(j,i) - rho_old(j,i))
! enddo
!enddo
!print *, ' rho_delta =', rho_delta
!rho_old = rho_new
e_save = TC_HF_energy
mo_l_coef = fock_tc_leigvec_ao
mo_r_coef = fock_tc_reigvec_ao
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
call ezfio_set_tc_scf_bitc_energy(TC_HF_energy)
call test_fock_3e_uhf_mo()
print *, ' ***'
print *, ''
enddo
else
do while( (grad_hermit.gt.dsqrt(thresh_tcscf)) .and. it .lt. n_it_tcscf_max )
print*,'grad_hermit = ',grad_hermit
it += 1
print *, 'iteration = ', it
print *, '***'
print *, 'TC HF total energy = ', TC_HF_energy
print *, 'TC HF 1 e energy = ', TC_HF_one_e_energy
print *, 'TC HF 2 e energy = ', TC_HF_two_e_energy
print *, 'TC HF 3 body = ', diag_three_elem_hf
print *, '***'
print *, ''
call save_good_hermit_tc_eigvectors
TOUCH mo_coef
call save_mos
enddo
endif
print *, ' TCSCF Simple converged !'
call print_energy_and_mos()
deallocate(rho_old, rho_new)
end subroutine simple_tcscf
! ---
subroutine test_fock_3e_uhf_mo()
implicit none
integer :: i, j
double precision :: diff_tot, diff_ij, thr_ih, norm
thr_ih = 1d-12
PROVIDE fock_a_tot_3e_bi_orth fock_b_tot_3e_bi_orth
PROVIDE fock_3e_uhf_mo_a fock_3e_uhf_mo_b
! ---
norm = 0.d0
diff_tot = 0.d0
do i = 1, mo_num
do j = 1, mo_num
diff_ij = dabs(fock_3e_uhf_mo_a(j,i) - fock_a_tot_3e_bi_orth(j,i))
if(diff_ij .gt. thr_ih) then
!print *, ' difference on ', j, i
!print *, ' MANU : ', fock_a_tot_3e_bi_orth(j,i)
!print *, ' UHF : ', fock_3e_uhf_mo_a (j,i)
!stop
endif
norm += dabs(fock_a_tot_3e_bi_orth(j,i))
diff_tot += diff_ij
enddo
enddo
print *, ' diff on F_a = ', diff_tot / norm
print *, ' norm_a = ', norm
print *, ' '
! ---
norm = 0.d0
diff_tot = 0.d0
do i = 1, mo_num
do j = 1, mo_num
diff_ij = dabs(fock_3e_uhf_mo_b(j,i) - fock_b_tot_3e_bi_orth(j,i))
if(diff_ij .gt. thr_ih) then
!print *, ' difference on ', j, i
!print *, ' MANU : ', fock_b_tot_3e_bi_orth(j,i)
!print *, ' UHF : ', fock_3e_uhf_mo_b (j,i)
!stop
endif
norm += dabs(fock_b_tot_3e_bi_orth(j,i))
diff_tot += diff_ij
enddo
enddo
print *, ' diff on F_b = ', diff_tot/norm
print *, ' norm_b = ', norm
print *, ' '
! ---
end subroutine test_fock_3e_uhf_mo()

8
src/tc_scf/tc_scf_dm.irp.f
View File

@ -1,8 +1,11 @@
! ---
BEGIN_PROVIDER [ double precision, TCSCF_density_matrix_ao_beta, (ao_num, ao_num) ]
implicit none
if(bi_ortho) then
PROVIDE mo_l_coef mo_r_coef
TCSCF_density_matrix_ao_beta = TCSCF_bi_ort_dm_ao_beta
else
TCSCF_density_matrix_ao_beta = SCF_density_matrix_ao_beta
@ -12,8 +15,11 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, TCSCF_density_matrix_ao_alpha, (ao_num, ao_num) ]
implicit none
if(bi_ortho)then
if(bi_ortho) then
PROVIDE mo_l_coef mo_r_coef
TCSCF_density_matrix_ao_alpha = TCSCF_bi_ort_dm_ao_alpha
else
TCSCF_density_matrix_ao_alpha = SCF_density_matrix_ao_alpha

2
src/tc_scf/tc_scf_energy.irp.f
View File

@ -10,6 +10,8 @@
implicit none
integer :: i, j
PROVIDE mo_l_coef mo_r_coef
TC_HF_energy = nuclear_repulsion
TC_HF_one_e_energy = 0.d0
TC_HF_two_e_energy = 0.d0

193
src/tc_scf/test_int.irp.f
View File

@ -25,7 +25,7 @@ program test_ints
!! OK
!call routine_v_ij_erf_rk_cst_mu_j1b
!! OK
! call routine_x_v_ij_erf_rk_cst_mu_tmp_j1b
! call routine_x_v_ij_erf_rk_cst_mu_j1b
!! OK
! call routine_v_ij_u_cst_mu_j1b
@ -43,10 +43,15 @@ program test_ints
! call test_ao_tc_int_chemist
! call test_grid_points_ao
! call test_tc_scf
call test_int_gauss
!call test_int_gauss
!call test_fock_3e_uhf_ao()
call test_fock_3e_uhf_mo()
!call test_fock_3e_uhf_mo()
!call test_tc_grad_and_lapl_ao()
!call test_tc_grad_square_ao()
call test_two_e_tc_non_hermit_integral()
end
@ -56,14 +61,8 @@ subroutine test_tc_scf
implicit none
integer :: i
! provide int2_u_grad1u_x_j1b2_test
provide x_v_ij_erf_rk_cst_mu_tmp_j1b_test
! do i = 1, ng_fit_jast
! print*,expo_gauss_1_erf_x_2(i),coef_gauss_1_erf_x_2(i)
! enddo
! provide tc_grad_square_ao_test
! provide tc_grad_and_lapl_ao_test
! provide int2_u_grad1u_x_j1b2_test
! provide x_v_ij_erf_rk_cst_mu_tmp_j1b_test
provide x_v_ij_erf_rk_cst_mu_j1b_test
! provide x_v_ij_erf_rk_cst_mu_j1b_test
! print*,'TC_HF_energy = ',TC_HF_energy
! print*,'grad_non_hermit = ',grad_non_hermit
end
@ -212,7 +211,7 @@ subroutine routine_v_ij_erf_rk_cst_mu_j1b
end
subroutine routine_x_v_ij_erf_rk_cst_mu_tmp_j1b
subroutine routine_x_v_ij_erf_rk_cst_mu_j1b
implicit none
integer :: i,j,ipoint,k,l,m
double precision :: weight,accu_relat, accu_abs, contrib
@ -242,8 +241,8 @@ subroutine routine_x_v_ij_erf_rk_cst_mu_tmp_j1b
do i = 1, ao_num
do j = 1, ao_num
do m = 1, 3
array(j,i,l,k) += x_v_ij_erf_rk_cst_mu_tmp_j1b_test(m,j,i,ipoint) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
array_ref(j,i,l,k) += x_v_ij_erf_rk_cst_mu_tmp_j1b(m,j,i,ipoint) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
array(j,i,l,k) += x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
array_ref(j,i,l,k) += x_v_ij_erf_rk_cst_mu_j1b (j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
enddo
enddo
enddo
@ -500,8 +499,8 @@ subroutine routine_int2_u_grad1u_x_j1b2
do i = 1, ao_num
do j = 1, ao_num
do m = 1, 3
array(j,i,l,k) += int2_u_grad1u_x_j1b2_test(m,j,i,ipoint) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
array_ref(j,i,l,k) += int2_u_grad1u_x_j1b2(m,j,i,ipoint) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
array(j,i,l,k) += int2_u_grad1u_x_j1b2_test(j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
array_ref(j,i,l,k) += int2_u_grad1u_x_j1b2 (j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
enddo
enddo
enddo
@ -708,7 +707,7 @@ subroutine test_fock_3e_uhf_mo()
! ---
end subroutine test_fock_3e_uhf_mo()
end subroutine test_fock_3e_uhf_mo
! ---
@ -776,9 +775,9 @@ subroutine test_grid_points_ao
icount_bad = 0
icount_full = 0
do ipoint = 1, n_points_final_grid
! if(dabs(int2_u_grad1u_x_j1b2_test(1,j,i,ipoint)) &
! + dabs(int2_u_grad1u_x_j1b2_test(2,j,i,ipoint)) &
! + dabs(int2_u_grad1u_x_j1b2_test(2,j,i,ipoint)) )
! if(dabs(int2_u_grad1u_x_j1b2_test(j,i,ipoint,1)) &
! + dabs(int2_u_grad1u_x_j1b2_test(j,i,ipoint,2)) &
! + dabs(int2_u_grad1u_x_j1b2_test(j,i,ipoint,3)) )
! if(dabs(int2_u2_j1b2_test(j,i,ipoint)).gt.thr)then
! icount += 1
! endif
@ -848,3 +847,157 @@ subroutine test_int_gauss
end
! ---
subroutine test_tc_grad_and_lapl_ao()
implicit none
integer :: i, j, k, l
double precision :: diff_tot, diff, thr_ih, norm
thr_ih = 1d-10
PROVIDE tc_grad_and_lapl_ao tc_grad_and_lapl_ao_loop
norm = 0.d0
diff_tot = 0.d0
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
diff = dabs(tc_grad_and_lapl_ao_loop(l,k,j,i) - tc_grad_and_lapl_ao(l,k,j,i))
if(diff .gt. thr_ih) then
print *, ' difference on ', l, k, j, i
print *, ' loops : ', tc_grad_and_lapl_ao_loop(l,k,j,i)
print *, ' lapack: ', tc_grad_and_lapl_ao (l,k,j,i)
!stop
endif
norm += dabs(tc_grad_and_lapl_ao_loop(l,k,j,i))
diff_tot += diff
enddo
enddo
enddo
enddo
print *, ' diff tot = ', diff_tot / norm
print *, ' norm = ', norm
print *, ' '
return
end
! ---
subroutine test_tc_grad_square_ao()
implicit none
integer :: i, j, k, l
double precision :: diff_tot, diff, thr_ih, norm
thr_ih = 1d-10
PROVIDE tc_grad_square_ao tc_grad_square_ao_loop
norm = 0.d0
diff_tot = 0.d0
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
diff = dabs(tc_grad_square_ao_loop(l,k,j,i) - tc_grad_square_ao(l,k,j,i))
if(diff .gt. thr_ih) then
print *, ' difference on ', l, k, j, i
print *, ' loops : ', tc_grad_square_ao_loop(l,k,j,i)
print *, ' lapack: ', tc_grad_square_ao (l,k,j,i)
!stop
endif
norm += dabs(tc_grad_square_ao_loop(l,k,j,i))
diff_tot += diff
enddo
enddo
enddo
enddo
print *, ' diff tot = ', diff_tot / norm
print *, ' norm = ', norm
print *, ' '
return
end
! ---
subroutine test_two_e_tc_non_hermit_integral()
implicit none
integer :: i, j
double precision :: diff_tot, diff, thr_ih, norm
thr_ih = 1d-10
PROVIDE two_e_tc_non_hermit_integral_beta two_e_tc_non_hermit_integral_alpha
PROVIDE two_e_tc_non_hermit_integral_seq_beta two_e_tc_non_hermit_integral_seq_alpha
! ---
norm = 0.d0
diff_tot = 0.d0
do i = 1, ao_num
do j = 1, ao_num
diff = dabs(two_e_tc_non_hermit_integral_seq_alpha(j,i) - two_e_tc_non_hermit_integral_alpha(j,i))
if(diff .gt. thr_ih) then
print *, ' difference on ', j, i
print *, ' seq : ', two_e_tc_non_hermit_integral_seq_alpha(j,i)
print *, ' // : ', two_e_tc_non_hermit_integral_alpha (j,i)
!stop
endif
norm += dabs(two_e_tc_non_hermit_integral_seq_alpha(j,i))
diff_tot += diff
enddo
enddo
print *, ' diff tot a = ', diff_tot / norm
print *, ' norm a = ', norm
print *, ' '
! ---
norm = 0.d0
diff_tot = 0.d0
do i = 1, ao_num
do j = 1, ao_num
diff = dabs(two_e_tc_non_hermit_integral_seq_beta(j,i) - two_e_tc_non_hermit_integral_beta(j,i))
if(diff .gt. thr_ih) then
print *, ' difference on ', j, i
print *, ' seq : ', two_e_tc_non_hermit_integral_seq_beta(j,i)
print *, ' // : ', two_e_tc_non_hermit_integral_beta (j,i)
!stop
endif
norm += dabs(two_e_tc_non_hermit_integral_seq_beta(j,i))
diff_tot += diff
enddo
enddo
print *, ' diff tot b = ', diff_tot / norm
print *, ' norm b = ', norm
print *, ' '
! ---
return
end
! ---
>>>>>>> 92a4e33f8a21717cab0c0e4f8412ed6903afb04a

4
src/tools/print_he_energy.irp.f
View File

@ -7,8 +7,8 @@ program print_he_energy
call print_overlap()
call print_energy1()
call print_energy2()
!call print_energy1()
!call print_energy2()
end

6
src/utils/linear_algebra.irp.f
View File

@ -1136,7 +1136,6 @@ subroutine ortho_svd(A,LDA,m,n)
end
! QR to orthonormalize CSFs does not work :-(
!subroutine ortho_qr_withB(A,LDA,B,m,n)
! implicit none
! BEGIN_DOC
@ -1223,7 +1222,7 @@ end
!
! !deallocate(WORK,TAU)
!end
!
!subroutine ortho_qr_csf(A, LDA, B, m, n) bind(C, name="ortho_qr_csf")
! use iso_c_binding
! integer(c_int32_t), value :: LDA
@ -1234,6 +1233,7 @@ end
! call ortho_qr_withB(A,LDA,B,m,n)
!end subroutine ortho_qr_csf
subroutine ortho_qr(A,LDA,m,n)
implicit none
BEGIN_DOC
@ -1982,6 +1982,8 @@ end subroutine diag_nonsym_right
! ---
! Taken from GammCor thanks to Michal Hapka :-)
subroutine pivoted_cholesky( A, rank, tol, ndim, U)
!

373
src/utils/qsort.c Normal file
View File

@ -0,0 +1,373 @@
/* [[file:~/qp2/src/utils/qsort.org::*Generated%20C%20file][Generated C file:1]] */
#include <stdlib.h>
#include <stdint.h>
struct int16_t_comp {
int16_t x;
int32_t i;
};
int compare_int16_t( const void * l, const void * r )
{
const int16_t * restrict _l= l;
const int16_t * restrict _r= r;
if( *_l > *_r ) return 1;
if( *_l < *_r ) return -1;
return 0;
}
void qsort_int16_t(int16_t* restrict A_in, int32_t* restrict iorder, int32_t isize) {
struct int16_t_comp* A = malloc(isize * sizeof(struct int16_t_comp));
if (A == NULL) return;
for (int i=0 ; i<isize ; ++i) {
A[i].x = A_in[i];
A[i].i = iorder[i];
}
qsort( (void*) A, (size_t) isize, sizeof(struct int16_t_comp), compare_int16_t);
for (int i=0 ; i<isize ; ++i) {
A_in[i] = A[i].x;
iorder[i] = A[i].i;
}
free(A);
}
void qsort_int16_t_noidx(int16_t* A, int32_t isize) {
qsort( (void*) A, (size_t) isize, sizeof(int16_t), compare_int16_t);
}
struct int16_t_comp_big {
int16_t x;
int64_t i;
};
int compare_int16_t_big( const void * l, const void * r )
{
const int16_t * restrict _l= l;
const int16_t * restrict _r= r;
if( *_l > *_r ) return 1;
if( *_l < *_r ) return -1;
return 0;
}
void qsort_int16_t_big(int16_t* restrict A_in, int64_t* restrict iorder, int64_t isize) {
struct int16_t_comp_big* A = malloc(isize * sizeof(struct int16_t_comp_big));
if (A == NULL) return;
for (int i=0 ; i<isize ; ++i) {
A[i].x = A_in[i];
A[i].i = iorder[i];
}
qsort( (void*) A, (size_t) isize, sizeof(struct int16_t_comp_big), compare_int16_t_big);
for (int i=0 ; i<isize ; ++i) {
A_in[i] = A[i].x;
iorder[i] = A[i].i;
}
free(A);
}
void qsort_int16_t_noidx_big(int16_t* A, int64_t isize) {
qsort( (void*) A, (size_t) isize, sizeof(int16_t), compare_int16_t_big);
}
struct int32_t_comp {
int32_t x;
int32_t i;
};
int compare_int32_t( const void * l, const void * r )
{
const int32_t * restrict _l= l;
const int32_t * restrict _r= r;
if( *_l > *_r ) return 1;
if( *_l < *_r ) return -1;
return 0;
}
void qsort_int32_t(int32_t* restrict A_in, int32_t* restrict iorder, int32_t isize) {
struct int32_t_comp* A = malloc(isize * sizeof(struct int32_t_comp));
if (A == NULL) return;
for (int i=0 ; i<isize ; ++i) {
A[i].x = A_in[i];
A[i].i = iorder[i];
}
qsort( (void*) A, (size_t) isize, sizeof(struct int32_t_comp), compare_int32_t);
for (int i=0 ; i<isize ; ++i) {
A_in[i] = A[i].x;
iorder[i] = A[i].i;
}
free(A);
}
void qsort_int32_t_noidx(int32_t* A, int32_t isize) {
qsort( (void*) A, (size_t) isize, sizeof(int32_t), compare_int32_t);
}
struct int32_t_comp_big {
int32_t x;
int64_t i;
};
int compare_int32_t_big( const void * l, const void * r )
{
const int32_t * restrict _l= l;
const int32_t * restrict _r= r;
if( *_l > *_r ) return 1;
if( *_l < *_r ) return -1;
return 0;
}
void qsort_int32_t_big(int32_t* restrict A_in, int64_t* restrict iorder, int64_t isize) {
struct int32_t_comp_big* A = malloc(isize * sizeof(struct int32_t_comp_big));
if (A == NULL) return;
for (int i=0 ; i<isize ; ++i) {
A[i].x = A_in[i];
A[i].i = iorder[i];
}
qsort( (void*) A, (size_t) isize, sizeof(struct int32_t_comp_big), compare_int32_t_big);
for (int i=0 ; i<isize ; ++i) {
A_in[i] = A[i].x;
iorder[i] = A[i].i;
}
free(A);
}
void qsort_int32_t_noidx_big(int32_t* A, int64_t isize) {
qsort( (void*) A, (size_t) isize, sizeof(int32_t), compare_int32_t_big);
}
struct int64_t_comp {
int64_t x;
int32_t i;
};
int compare_int64_t( const void * l, const void * r )
{
const int64_t * restrict _l= l;
const int64_t * restrict _r= r;
if( *_l > *_r ) return 1;
if( *_l < *_r ) return -1;
return 0;
}
void qsort_int64_t(int64_t* restrict A_in, int32_t* restrict iorder, int32_t isize) {
struct int64_t_comp* A = malloc(isize * sizeof(struct int64_t_comp));
if (A == NULL) return;
for (int i=0 ; i<isize ; ++i) {
A[i].x = A_in[i];
A[i].i = iorder[i];
}
qsort( (void*) A, (size_t) isize, sizeof(struct int64_t_comp), compare_int64_t);
for (int i=0 ; i<isize ; ++i) {
A_in[i] = A[i].x;
iorder[i] = A[i].i;
}
free(A);
}
void qsort_int64_t_noidx(int64_t* A, int32_t isize) {
qsort( (void*) A, (size_t) isize, sizeof(int64_t), compare_int64_t);
}
struct int64_t_comp_big {
int64_t x;
int64_t i;
};
int compare_int64_t_big( const void * l, const void * r )
{
const int64_t * restrict _l= l;
const int64_t * restrict _r= r;
if( *_l > *_r ) return 1;
if( *_l < *_r ) return -1;
return 0;
}
void qsort_int64_t_big(int64_t* restrict A_in, int64_t* restrict iorder, int64_t isize) {
struct int64_t_comp_big* A = malloc(isize * sizeof(struct int64_t_comp_big));
if (A == NULL) return;
for (int i=0 ; i<isize ; ++i) {
A[i].x = A_in[i];
A[i].i = iorder[i];
}
qsort( (void*) A, (size_t) isize, sizeof(struct int64_t_comp_big), compare_int64_t_big);
for (int i=0 ; i<isize ; ++i) {
A_in[i] = A[i].x;
iorder[i] = A[i].i;
}
free(A);
}
void qsort_int64_t_noidx_big(int64_t* A, int64_t isize) {
qsort( (void*) A, (size_t) isize, sizeof(int64_t), compare_int64_t_big);
}
struct double_comp {
double x;
int32_t i;
};
int compare_double( const void * l, const void * r )
{
const double * restrict _l= l;
const double * restrict _r= r;
if( *_l > *_r ) return 1;
if( *_l < *_r ) return -1;
return 0;
}
void qsort_double(double* restrict A_in, int32_t* restrict iorder, int32_t isize) {
struct double_comp* A = malloc(isize * sizeof(struct double_comp));
if (A == NULL) return;
for (int i=0 ; i<isize ; ++i) {
A[i].x = A_in[i];
A[i].i = iorder[i];
}
qsort( (void*) A, (size_t) isize, sizeof(struct double_comp), compare_double);
for (int i=0 ; i<isize ; ++i) {
A_in[i] = A[i].x;
iorder[i] = A[i].i;
}
free(A);
}
void qsort_double_noidx(double* A, int32_t isize) {
qsort( (void*) A, (size_t) isize, sizeof(double), compare_double);
}
struct double_comp_big {
double x;
int64_t i;
};
int compare_double_big( const void * l, const void * r )
{
const double * restrict _l= l;
const double * restrict _r= r;
if( *_l > *_r ) return 1;
if( *_l < *_r ) return -1;
return 0;
}
void qsort_double_big(double* restrict A_in, int64_t* restrict iorder, int64_t isize) {
struct double_comp_big* A = malloc(isize * sizeof(struct double_comp_big));
if (A == NULL) return;
for (int i=0 ; i<isize ; ++i) {
A[i].x = A_in[i];
A[i].i = iorder[i];
}
qsort( (void*) A, (size_t) isize, sizeof(struct double_comp_big), compare_double_big);
for (int i=0 ; i<isize ; ++i) {
A_in[i] = A[i].x;
iorder[i] = A[i].i;
}
free(A);
}
void qsort_double_noidx_big(double* A, int64_t isize) {
qsort( (void*) A, (size_t) isize, sizeof(double), compare_double_big);
}
struct float_comp {
float x;
int32_t i;
};
int compare_float( const void * l, const void * r )
{
const float * restrict _l= l;
const float * restrict _r= r;
if( *_l > *_r ) return 1;
if( *_l < *_r ) return -1;
return 0;
}
void qsort_float(float* restrict A_in, int32_t* restrict iorder, int32_t isize) {
struct float_comp* A = malloc(isize * sizeof(struct float_comp));
if (A == NULL) return;
for (int i=0 ; i<isize ; ++i) {
A[i].x = A_in[i];
A[i].i = iorder[i];
}
qsort( (void*) A, (size_t) isize, sizeof(struct float_comp), compare_float);
for (int i=0 ; i<isize ; ++i) {
A_in[i] = A[i].x;
iorder[i] = A[i].i;
}
free(A);
}
void qsort_float_noidx(float* A, int32_t isize) {
qsort( (void*) A, (size_t) isize, sizeof(float), compare_float);
}
struct float_comp_big {
float x;
int64_t i;
};
int compare_float_big( const void * l, const void * r )
{
const float * restrict _l= l;
const float * restrict _r= r;
if( *_l > *_r ) return 1;
if( *_l < *_r ) return -1;
return 0;
}
void qsort_float_big(float* restrict A_in, int64_t* restrict iorder, int64_t isize) {
struct float_comp_big* A = malloc(isize * sizeof(struct float_comp_big));
if (A == NULL) return;
for (int i=0 ; i<isize ; ++i) {
A[i].x = A_in[i];
A[i].i = iorder[i];
}
qsort( (void*) A, (size_t) isize, sizeof(struct float_comp_big), compare_float_big);
for (int i=0 ; i<isize ; ++i) {
A_in[i] = A[i].x;
iorder[i] = A[i].i;
}
free(A);
}
void qsort_float_noidx_big(float* A, int64_t isize) {
qsort( (void*) A, (size_t) isize, sizeof(float), compare_float_big);
}
/* Generated C file:1 ends here */

169
src/utils/qsort.org Normal file
View File

@ -0,0 +1,169 @@
#+TITLE: Quick sort binding for Fortran
* C template
#+NAME: c_template
#+BEGIN_SRC c
struct TYPE_comp_big {
TYPE x;
int32_t i;
};
int compare_TYPE_big( const void * l, const void * r )
{
const TYPE * restrict _l= l;
const TYPE * restrict _r= r;
if( *_l > *_r ) return 1;
if( *_l < *_r ) return -1;
return 0;
}
void qsort_TYPE_big(TYPE* restrict A_in, int32_t* restrict iorder, int32_t isize) {
struct TYPE_comp_big* A = malloc(isize * sizeof(struct TYPE_comp_big));
if (A == NULL) return;
for (int i=0 ; i<isize ; ++i) {
A[i].x = A_in[i];
A[i].i = iorder[i];
}
qsort( (void*) A, (size_t) isize, sizeof(struct TYPE_comp_big), compare_TYPE_big);
for (int i=0 ; i<isize ; ++i) {
A_in[i] = A[i].x;
iorder[i] = A[i].i;
}
free(A);
}
void qsort_TYPE_noidx_big(TYPE* A, int32_t isize) {
qsort( (void*) A, (size_t) isize, sizeof(TYPE), compare_TYPE_big);
}
#+END_SRC
* Fortran template
#+NAME:f_template
#+BEGIN_SRC f90
subroutine Lsort_big_c(A, iorder, isize) bind(C, name="qsort_TYPE_big")
use iso_c_binding
integer(c_int32_t), value :: isize
integer(c_int32_t) :: iorder(isize)
real (c_TYPE) :: A(isize)
end subroutine Lsort_big_c
subroutine Lsort_noidx_big_c(A, isize) bind(C, name="qsort_TYPE_noidx_big")
use iso_c_binding
integer(c_int32_t), value :: isize
real (c_TYPE) :: A(isize)
end subroutine Lsort_noidx_big_c
#+END_SRC
#+NAME:f_template2
#+BEGIN_SRC f90
subroutine Lsort_big(A, iorder, isize)
use qsort_module
use iso_c_binding
integer(c_int32_t) :: isize
integer(c_int32_t) :: iorder(isize)
real (c_TYPE) :: A(isize)
call Lsort_big_c(A, iorder, isize)
end subroutine Lsort_big
subroutine Lsort_noidx_big(A, isize)
use iso_c_binding
use qsort_module
integer(c_int32_t) :: isize
real (c_TYPE) :: A(isize)
call Lsort_noidx_big_c(A, isize)
end subroutine Lsort_noidx_big
#+END_SRC
* Python scripts for type replacements
#+NAME: replaced
#+begin_src python :results output :noweb yes
data = """
<<c_template>>
"""
for typ in ["int16_t", "int32_t", "int64_t", "double", "float"]:
print( data.replace("TYPE", typ).replace("_big", "") )
print( data.replace("int32_t", "int64_t").replace("TYPE", typ) )
#+end_src
#+NAME: replaced_f
#+begin_src python :results output :noweb yes
data = """
<<f_template>>
"""
c1 = {
"int16_t": "i2",
"int32_t": "i",
"int64_t": "i8",
"double": "d",
"float": ""
}
c2 = {
"int16_t": "integer",
"int32_t": "integer",
"int64_t": "integer",
"double": "real",
"float": "real"
}
for typ in ["int16_t", "int32_t", "int64_t", "double", "float"]:
print( data.replace("real",c2[typ]).replace("L",c1[typ]).replace("TYPE", typ).replace("_big", "") )
print( data.replace("real",c2[typ]).replace("L",c1[typ]).replace("int32_t", "int64_t").replace("TYPE", typ) )
#+end_src
#+NAME: replaced_f2
#+begin_src python :results output :noweb yes
data = """
<<f_template2>>
"""
c1 = {
"int16_t": "i2",
"int32_t": "i",
"int64_t": "i8",
"double": "d",
"float": ""
}
c2 = {
"int16_t": "integer",
"int32_t": "integer",
"int64_t": "integer",
"double": "real",
"float": "real"
}
for typ in ["int16_t", "int32_t", "int64_t", "double", "float"]:
print( data.replace("real",c2[typ]).replace("L",c1[typ]).replace("TYPE", typ).replace("_big", "") )
print( data.replace("real",c2[typ]).replace("L",c1[typ]).replace("int32_t", "int64_t").replace("TYPE", typ) )
#+end_src
* Generated C file
#+BEGIN_SRC c :comments link :tangle qsort.c :noweb yes
#include <stdlib.h>
#include <stdint.h>
<<replaced()>>
#+END_SRC
* Generated Fortran file
#+BEGIN_SRC f90 :tangle qsort_module.f90 :noweb yes
module qsort_module
use iso_c_binding
interface
<<replaced_f()>>
end interface
end module qsort_module
<<replaced_f2()>>
#+END_SRC

347
src/utils/qsort_module.f90 Normal file
View File

@ -0,0 +1,347 @@
module qsort_module
use iso_c_binding
interface
subroutine i2sort_c(A, iorder, isize) bind(C, name="qsort_int16_t")
use iso_c_binding
integer(c_int32_t), value :: isize
integer(c_int32_t) :: iorder(isize)
integer (c_int16_t) :: A(isize)
end subroutine i2sort_c
subroutine i2sort_noidx_c(A, isize) bind(C, name="qsort_int16_t_noidx")
use iso_c_binding
integer(c_int32_t), value :: isize
integer (c_int16_t) :: A(isize)
end subroutine i2sort_noidx_c
subroutine i2sort_big_c(A, iorder, isize) bind(C, name="qsort_int16_t_big")
use iso_c_binding
integer(c_int64_t), value :: isize
integer(c_int64_t) :: iorder(isize)
integer (c_int16_t) :: A(isize)
end subroutine i2sort_big_c
subroutine i2sort_noidx_big_c(A, isize) bind(C, name="qsort_int16_t_noidx_big")
use iso_c_binding
integer(c_int64_t), value :: isize
integer (c_int16_t) :: A(isize)
end subroutine i2sort_noidx_big_c
subroutine isort_c(A, iorder, isize) bind(C, name="qsort_int32_t")
use iso_c_binding
integer(c_int32_t), value :: isize
integer(c_int32_t) :: iorder(isize)
integer (c_int32_t) :: A(isize)
end subroutine isort_c
subroutine isort_noidx_c(A, isize) bind(C, name="qsort_int32_t_noidx")
use iso_c_binding
integer(c_int32_t), value :: isize
integer (c_int32_t) :: A(isize)
end subroutine isort_noidx_c
subroutine isort_big_c(A, iorder, isize) bind(C, name="qsort_int32_t_big")
use iso_c_binding
integer(c_int64_t), value :: isize
integer(c_int64_t) :: iorder(isize)
integer (c_int32_t) :: A(isize)
end subroutine isort_big_c
subroutine isort_noidx_big_c(A, isize) bind(C, name="qsort_int32_t_noidx_big")
use iso_c_binding
integer(c_int64_t), value :: isize
integer (c_int32_t) :: A(isize)
end subroutine isort_noidx_big_c
subroutine i8sort_c(A, iorder, isize) bind(C, name="qsort_int64_t")
use iso_c_binding
integer(c_int32_t), value :: isize
integer(c_int32_t) :: iorder(isize)
integer (c_int64_t) :: A(isize)
end subroutine i8sort_c
subroutine i8sort_noidx_c(A, isize) bind(C, name="qsort_int64_t_noidx")
use iso_c_binding
integer(c_int32_t), value :: isize
integer (c_int64_t) :: A(isize)
end subroutine i8sort_noidx_c
subroutine i8sort_big_c(A, iorder, isize) bind(C, name="qsort_int64_t_big")
use iso_c_binding
integer(c_int64_t), value :: isize
integer(c_int64_t) :: iorder(isize)
integer (c_int64_t) :: A(isize)
end subroutine i8sort_big_c
subroutine i8sort_noidx_big_c(A, isize) bind(C, name="qsort_int64_t_noidx_big")
use iso_c_binding
integer(c_int64_t), value :: isize
integer (c_int64_t) :: A(isize)
end subroutine i8sort_noidx_big_c
subroutine dsort_c(A, iorder, isize) bind(C, name="qsort_double")
use iso_c_binding
integer(c_int32_t), value :: isize
integer(c_int32_t) :: iorder(isize)
real (c_double) :: A(isize)
end subroutine dsort_c
subroutine dsort_noidx_c(A, isize) bind(C, name="qsort_double_noidx")
use iso_c_binding
integer(c_int32_t), value :: isize
real (c_double) :: A(isize)
end subroutine dsort_noidx_c
subroutine dsort_big_c(A, iorder, isize) bind(C, name="qsort_double_big")
use iso_c_binding
integer(c_int64_t), value :: isize
integer(c_int64_t) :: iorder(isize)
real (c_double) :: A(isize)
end subroutine dsort_big_c
subroutine dsort_noidx_big_c(A, isize) bind(C, name="qsort_double_noidx_big")
use iso_c_binding
integer(c_int64_t), value :: isize
real (c_double) :: A(isize)
end subroutine dsort_noidx_big_c
subroutine sort_c(A, iorder, isize) bind(C, name="qsort_float")
use iso_c_binding
integer(c_int32_t), value :: isize
integer(c_int32_t) :: iorder(isize)
real (c_float) :: A(isize)
end subroutine sort_c
subroutine sort_noidx_c(A, isize) bind(C, name="qsort_float_noidx")
use iso_c_binding
integer(c_int32_t), value :: isize
real (c_float) :: A(isize)
end subroutine sort_noidx_c
subroutine sort_big_c(A, iorder, isize) bind(C, name="qsort_float_big")
use iso_c_binding
integer(c_int64_t), value :: isize
integer(c_int64_t) :: iorder(isize)
real (c_float) :: A(isize)
end subroutine sort_big_c
subroutine sort_noidx_big_c(A, isize) bind(C, name="qsort_float_noidx_big")
use iso_c_binding
integer(c_int64_t), value :: isize
real (c_float) :: A(isize)
end subroutine sort_noidx_big_c
end interface
end module qsort_module
subroutine i2sort(A, iorder, isize)
use qsort_module
use iso_c_binding
integer(c_int32_t) :: isize
integer(c_int32_t) :: iorder(isize)
integer (c_int16_t) :: A(isize)
call i2sort_c(A, iorder, isize)
end subroutine i2sort
subroutine i2sort_noidx(A, isize)
use iso_c_binding
use qsort_module
integer(c_int32_t) :: isize
integer (c_int16_t) :: A(isize)
call i2sort_noidx_c(A, isize)
end subroutine i2sort_noidx
subroutine i2sort_big(A, iorder, isize)
use qsort_module
use iso_c_binding
integer(c_int64_t) :: isize
integer(c_int64_t) :: iorder(isize)
integer (c_int16_t) :: A(isize)
call i2sort_big_c(A, iorder, isize)
end subroutine i2sort_big
subroutine i2sort_noidx_big(A, isize)
use iso_c_binding
use qsort_module
integer(c_int64_t) :: isize
integer (c_int16_t) :: A(isize)
call i2sort_noidx_big_c(A, isize)
end subroutine i2sort_noidx_big
subroutine isort(A, iorder, isize)
use qsort_module
use iso_c_binding
integer(c_int32_t) :: isize
integer(c_int32_t) :: iorder(isize)
integer (c_int32_t) :: A(isize)
call isort_c(A, iorder, isize)
end subroutine isort
subroutine isort_noidx(A, isize)
use iso_c_binding
use qsort_module
integer(c_int32_t) :: isize
integer (c_int32_t) :: A(isize)
call isort_noidx_c(A, isize)
end subroutine isort_noidx
subroutine isort_big(A, iorder, isize)
use qsort_module
use iso_c_binding
integer(c_int64_t) :: isize
integer(c_int64_t) :: iorder(isize)
integer (c_int32_t) :: A(isize)
call isort_big_c(A, iorder, isize)
end subroutine isort_big
subroutine isort_noidx_big(A, isize)
use iso_c_binding
use qsort_module
integer(c_int64_t) :: isize
integer (c_int32_t) :: A(isize)
call isort_noidx_big_c(A, isize)
end subroutine isort_noidx_big
subroutine i8sort(A, iorder, isize)
use qsort_module
use iso_c_binding
integer(c_int32_t) :: isize
integer(c_int32_t) :: iorder(isize)
integer (c_int64_t) :: A(isize)
call i8sort_c(A, iorder, isize)
end subroutine i8sort
subroutine i8sort_noidx(A, isize)
use iso_c_binding
use qsort_module
integer(c_int32_t) :: isize
integer (c_int64_t) :: A(isize)
call i8sort_noidx_c(A, isize)
end subroutine i8sort_noidx
subroutine i8sort_big(A, iorder, isize)
use qsort_module
use iso_c_binding
integer(c_int64_t) :: isize
integer(c_int64_t) :: iorder(isize)
integer (c_int64_t) :: A(isize)
call i8sort_big_c(A, iorder, isize)
end subroutine i8sort_big
subroutine i8sort_noidx_big(A, isize)
use iso_c_binding
use qsort_module
integer(c_int64_t) :: isize
integer (c_int64_t) :: A(isize)
call i8sort_noidx_big_c(A, isize)
end subroutine i8sort_noidx_big
subroutine dsort(A, iorder, isize)
use qsort_module
use iso_c_binding
integer(c_int32_t) :: isize
integer(c_int32_t) :: iorder(isize)
real (c_double) :: A(isize)
call dsort_c(A, iorder, isize)
end subroutine dsort
subroutine dsort_noidx(A, isize)
use iso_c_binding
use qsort_module
integer(c_int32_t) :: isize
real (c_double) :: A(isize)
call dsort_noidx_c(A, isize)
end subroutine dsort_noidx
subroutine dsort_big(A, iorder, isize)
use qsort_module
use iso_c_binding
integer(c_int64_t) :: isize
integer(c_int64_t) :: iorder(isize)
real (c_double) :: A(isize)
call dsort_big_c(A, iorder, isize)
end subroutine dsort_big
subroutine dsort_noidx_big(A, isize)
use iso_c_binding
use qsort_module
integer(c_int64_t) :: isize
real (c_double) :: A(isize)
call dsort_noidx_big_c(A, isize)
end subroutine dsort_noidx_big
subroutine sort(A, iorder, isize)
use qsort_module
use iso_c_binding
integer(c_int32_t) :: isize
integer(c_int32_t) :: iorder(isize)
real (c_float) :: A(isize)
call sort_c(A, iorder, isize)
end subroutine sort
subroutine sort_noidx(A, isize)
use iso_c_binding
use qsort_module
integer(c_int32_t) :: isize
real (c_float) :: A(isize)
call sort_noidx_c(A, isize)
end subroutine sort_noidx
subroutine sort_big(A, iorder, isize)
use qsort_module
use iso_c_binding
integer(c_int64_t) :: isize
integer(c_int64_t) :: iorder(isize)
real (c_float) :: A(isize)
call sort_big_c(A, iorder, isize)
end subroutine sort_big
subroutine sort_noidx_big(A, isize)
use iso_c_binding
use qsort_module
integer(c_int64_t) :: isize
real (c_float) :: A(isize)
call sort_noidx_big_c(A, isize)
end subroutine sort_noidx_big

695
src/utils/sort.irp.f
View File

@ -1,222 +1,4 @@
BEGIN_TEMPLATE
subroutine insertion_$Xsort (x,iorder,isize)
implicit none
BEGIN_DOC
! Sort array x(isize) using the insertion sort algorithm.
! iorder in input should be (1,2,3,...,isize), and in output
! contains the new order of the elements.
END_DOC
integer,intent(in) :: isize
$type,intent(inout) :: x(isize)
integer,intent(inout) :: iorder(isize)
$type :: xtmp
integer :: i, i0, j, jmax
do i=2,isize
xtmp = x(i)
i0 = iorder(i)
j=i-1
do while (j>0)
if ((x(j) <= xtmp)) exit
x(j+1) = x(j)
iorder(j+1) = iorder(j)
j=j-1
enddo
x(j+1) = xtmp
iorder(j+1) = i0
enddo
end subroutine insertion_$Xsort
subroutine quick_$Xsort(x, iorder, isize)
implicit none
BEGIN_DOC
! Sort array x(isize) using the quicksort algorithm.
! iorder in input should be (1,2,3,...,isize), and in output
! contains the new order of the elements.
END_DOC
integer,intent(in) :: isize
$type,intent(inout) :: x(isize)
integer,intent(inout) :: iorder(isize)
integer, external :: omp_get_num_threads
call rec_$X_quicksort(x,iorder,isize,1,isize,nproc)
end
recursive subroutine rec_$X_quicksort(x, iorder, isize, first, last, level)
implicit none
integer, intent(in) :: isize, first, last, level
integer,intent(inout) :: iorder(isize)
$type, intent(inout) :: x(isize)
$type :: c, tmp
integer :: itmp
integer :: i, j
if(isize<2)return
c = x( shiftr(first+last,1) )
i = first
j = last
do
do while (x(i) < c)
i=i+1
end do
do while (c < x(j))
j=j-1
end do
if (i >= j) exit
tmp = x(i)
x(i) = x(j)
x(j) = tmp
itmp = iorder(i)
iorder(i) = iorder(j)
iorder(j) = itmp
i=i+1
j=j-1
enddo
if ( ((i-first <= 10000).and.(last-j <= 10000)).or.(level<=0) ) then
if (first < i-1) then
call rec_$X_quicksort(x, iorder, isize, first, i-1,level/2)
endif
if (j+1 < last) then
call rec_$X_quicksort(x, iorder, isize, j+1, last,level/2)
endif
else
if (first < i-1) then
call rec_$X_quicksort(x, iorder, isize, first, i-1,level/2)
endif
if (j+1 < last) then
call rec_$X_quicksort(x, iorder, isize, j+1, last,level/2)
endif
endif
end
subroutine heap_$Xsort(x,iorder,isize)
implicit none
BEGIN_DOC
! Sort array x(isize) using the heap sort algorithm.
! iorder in input should be (1,2,3,...,isize), and in output
! contains the new order of the elements.
END_DOC
integer,intent(in) :: isize
$type,intent(inout) :: x(isize)
integer,intent(inout) :: iorder(isize)
integer :: i, k, j, l, i0
$type :: xtemp
l = isize/2+1
k = isize
do while (.True.)
if (l>1) then
l=l-1
xtemp = x(l)
i0 = iorder(l)
else
xtemp = x(k)
i0 = iorder(k)
x(k) = x(1)
iorder(k) = iorder(1)
k = k-1
if (k == 1) then
x(1) = xtemp
iorder(1) = i0
exit
endif
endif
i=l
j = shiftl(l,1)
do while (j<k)
if ( x(j) < x(j+1) ) then
j=j+1
endif
if (xtemp < x(j)) then
x(i) = x(j)
iorder(i) = iorder(j)
i = j
j = shiftl(j,1)
else
j = k+1
endif
enddo
if (j==k) then
if (xtemp < x(j)) then
x(i) = x(j)
iorder(i) = iorder(j)
i = j
j = shiftl(j,1)
else
j = k+1
endif
endif
x(i) = xtemp
iorder(i) = i0
enddo
end subroutine heap_$Xsort
subroutine heap_$Xsort_big(x,iorder,isize)
implicit none
BEGIN_DOC
! Sort array x(isize) using the heap sort algorithm.
! iorder in input should be (1,2,3,...,isize), and in output
! contains the new order of the elements.
! This is a version for very large arrays where the indices need
! to be in integer*8 format
END_DOC
integer*8,intent(in) :: isize
$type,intent(inout) :: x(isize)
integer*8,intent(inout) :: iorder(isize)
integer*8 :: i, k, j, l, i0
$type :: xtemp
l = isize/2+1
k = isize
do while (.True.)
if (l>1) then
l=l-1
xtemp = x(l)
i0 = iorder(l)
else
xtemp = x(k)
i0 = iorder(k)
x(k) = x(1)
iorder(k) = iorder(1)
k = k-1
if (k == 1) then
x(1) = xtemp
iorder(1) = i0
exit
endif
endif
i=l
j = shiftl(l,1)
do while (j<k)
if ( x(j) < x(j+1) ) then
j=j+1
endif
if (xtemp < x(j)) then
x(i) = x(j)
iorder(i) = iorder(j)
i = j
j = shiftl(j,1)
else
j = k+1
endif
enddo
if (j==k) then
if (xtemp < x(j)) then
x(i) = x(j)
iorder(i) = iorder(j)
i = j
j = shiftl(j,1)
else
j = k+1
endif
endif
x(i) = xtemp
iorder(i) = i0
enddo
end subroutine heap_$Xsort_big
subroutine sorted_$Xnumber(x,isize,n)
implicit none
@ -250,222 +32,6 @@ SUBST [ X, type ]
END_TEMPLATE
!---------------------- INTEL
IRP_IF INTEL
BEGIN_TEMPLATE
subroutine $Xsort(x,iorder,isize)
use intel
implicit none
BEGIN_DOC
! Sort array x(isize).
! iorder in input should be (1,2,3,...,isize), and in output
! contains the new order of the elements.
END_DOC
integer,intent(in) :: isize
$type,intent(inout) :: x(isize)
integer,intent(inout) :: iorder(isize)
integer :: n
character, allocatable :: tmp(:)
if (isize < 2) return
call ippsSortRadixIndexGetBufferSize(isize, $ippsz, n)
allocate(tmp(n))
call ippsSortRadixIndexAscend_$ityp(x, $n, iorder, isize, tmp)
deallocate(tmp)
iorder(1:isize) = iorder(1:isize)+1
call $Xset_order(x,iorder,isize)
end
subroutine $Xsort_noidx(x,isize)
use intel
implicit none
BEGIN_DOC
! Sort array x(isize).
! iorder in input should be (1,2,3,...,isize), and in output
! contains the new order of the elements.
END_DOC
integer,intent(in) :: isize
$type,intent(inout) :: x(isize)
integer :: n
character, allocatable :: tmp(:)
if (isize < 2) return
call ippsSortRadixIndexGetBufferSize(isize, $ippsz, n)
allocate(tmp(n))
call ippsSortRadixAscend_$ityp_I(x, isize, tmp)
deallocate(tmp)
end
SUBST [ X, type, ityp, n, ippsz ]
; real ; 32f ; 4 ; 13 ;;
i ; integer ; 32s ; 4 ; 11 ;;
i2 ; integer*2 ; 16s ; 2 ; 7 ;;
END_TEMPLATE
BEGIN_TEMPLATE
subroutine $Xsort(x,iorder,isize)
implicit none
BEGIN_DOC
! Sort array x(isize).
! iorder in input should be (1,2,3,...,isize), and in output
! contains the new order of the elements.
END_DOC
integer,intent(in) :: isize
$type,intent(inout) :: x(isize)
integer,intent(inout) :: iorder(isize)
integer :: n
if (isize < 2) then
return
endif
! call sorted_$Xnumber(x,isize,n)
! if (isize == n) then
! return
! endif
if ( isize < 32) then
call insertion_$Xsort(x,iorder,isize)
else
! call heap_$Xsort(x,iorder,isize)
call quick_$Xsort(x,iorder,isize)
endif
end subroutine $Xsort
SUBST [ X, type ]
d ; double precision ;;
END_TEMPLATE
BEGIN_TEMPLATE
subroutine $Xsort(x,iorder,isize)
implicit none
BEGIN_DOC
! Sort array x(isize).
! iorder in input should be (1,2,3,...,isize), and in output
! contains the new order of the elements.
END_DOC
integer,intent(in) :: isize
$type,intent(inout) :: x(isize)
integer,intent(inout) :: iorder(isize)
integer :: n
if (isize < 2) then
return
endif
call sorted_$Xnumber(x,isize,n)
if (isize == n) then
return
endif
if ( isize < 32) then
call insertion_$Xsort(x,iorder,isize)
else
! call $Xradix_sort(x,iorder,isize,-1)
call quick_$Xsort(x,iorder,isize)
endif
end subroutine $Xsort
SUBST [ X, type ]
i8 ; integer*8 ;;
END_TEMPLATE
!---------------------- END INTEL
IRP_ELSE
!---------------------- NON-INTEL
BEGIN_TEMPLATE
subroutine $Xsort_noidx(x,isize)
implicit none
BEGIN_DOC
! Sort array x(isize).
END_DOC
integer,intent(in) :: isize
$type,intent(inout) :: x(isize)
integer, allocatable :: iorder(:)
integer :: i
allocate(iorder(isize))
do i=1,isize
iorder(i)=i
enddo
call $Xsort(x,iorder,isize)
deallocate(iorder)
end subroutine $Xsort_noidx
SUBST [ X, type ]
; real ;;
d ; double precision ;;
i ; integer ;;
i8 ; integer*8 ;;
i2 ; integer*2 ;;
END_TEMPLATE
BEGIN_TEMPLATE
subroutine $Xsort(x,iorder,isize)
implicit none
BEGIN_DOC
! Sort array x(isize).
! iorder in input should be (1,2,3,...,isize), and in output
! contains the new order of the elements.
END_DOC
integer,intent(in) :: isize
$type,intent(inout) :: x(isize)
integer,intent(inout) :: iorder(isize)
integer :: n
if (isize < 2) then
return
endif
! call sorted_$Xnumber(x,isize,n)
! if (isize == n) then
! return
! endif
if ( isize < 32) then
call insertion_$Xsort(x,iorder,isize)
else
! call heap_$Xsort(x,iorder,isize)
call quick_$Xsort(x,iorder,isize)
endif
end subroutine $Xsort
SUBST [ X, type ]
; real ;;
d ; double precision ;;
END_TEMPLATE
BEGIN_TEMPLATE
subroutine $Xsort(x,iorder,isize)
implicit none
BEGIN_DOC
! Sort array x(isize).
! iorder in input should be (1,2,3,...,isize), and in output
! contains the new order of the elements.
END_DOC
integer,intent(in) :: isize
$type,intent(inout) :: x(isize)
integer,intent(inout) :: iorder(isize)
integer :: n
if (isize < 2) then
return
endif
call sorted_$Xnumber(x,isize,n)
if (isize == n) then
return
endif
if ( isize < 32) then
call insertion_$Xsort(x,iorder,isize)
else
! call $Xradix_sort(x,iorder,isize,-1)
call quick_$Xsort(x,iorder,isize)
endif
end subroutine $Xsort
SUBST [ X, type ]
i ; integer ;;
i8 ; integer*8 ;;
i2 ; integer*2 ;;
END_TEMPLATE
IRP_ENDIF
!---------------------- END NON-INTEL
BEGIN_TEMPLATE
subroutine $Xset_order(x,iorder,isize)
@ -491,47 +57,6 @@ BEGIN_TEMPLATE
deallocate(xtmp)
end
SUBST [ X, type ]
; real ;;
d ; double precision ;;
i ; integer ;;
i8; integer*8 ;;
i2; integer*2 ;;
END_TEMPLATE
BEGIN_TEMPLATE
subroutine insertion_$Xsort_big (x,iorder,isize)
implicit none
BEGIN_DOC
! Sort array x(isize) using the insertion sort algorithm.
! iorder in input should be (1,2,3,...,isize), and in output
! contains the new order of the elements.
! This is a version for very large arrays where the indices need
! to be in integer*8 format
END_DOC
integer*8,intent(in) :: isize
$type,intent(inout) :: x(isize)
integer*8,intent(inout) :: iorder(isize)
$type :: xtmp
integer*8 :: i, i0, j, jmax
do i=2_8,isize
xtmp = x(i)
i0 = iorder(i)
j = i-1_8
do while (j>0_8)
if (x(j)<=xtmp) exit
x(j+1_8) = x(j)
iorder(j+1_8) = iorder(j)
j = j-1_8
enddo
x(j+1_8) = xtmp
iorder(j+1_8) = i0
enddo
end subroutine insertion_$Xsort_big
subroutine $Xset_order_big(x,iorder,isize)
implicit none
BEGIN_DOC
@ -565,223 +90,3 @@ SUBST [ X, type ]
END_TEMPLATE
BEGIN_TEMPLATE
recursive subroutine $Xradix_sort$big(x,iorder,isize,iradix)
implicit none
BEGIN_DOC
! Sort integer array x(isize) using the radix sort algorithm.
! iorder in input should be (1,2,3,...,isize), and in output
! contains the new order of the elements.
! iradix should be -1 in input.
END_DOC
integer*$int_type, intent(in) :: isize
integer*$int_type, intent(inout) :: iorder(isize)
integer*$type, intent(inout) :: x(isize)
integer, intent(in) :: iradix
integer :: iradix_new
integer*$type, allocatable :: x2(:), x1(:)
integer*$type :: i4 ! data type
integer*$int_type, allocatable :: iorder1(:),iorder2(:)
integer*$int_type :: i0, i1, i2, i3, i ! index type
integer*$type :: mask
integer :: err
!DIR$ ATTRIBUTES ALIGN : 128 :: iorder1,iorder2, x2, x1
if (isize < 2) then
return
endif
if (iradix == -1) then ! Sort Positive and negative
allocate(x1(isize),iorder1(isize), x2(isize),iorder2(isize),stat=err)
if (err /= 0) then
print *, irp_here, ': Unable to allocate arrays'
stop
endif
i1=1_$int_type
i2=1_$int_type
do i=1_$int_type,isize
if (x(i) < 0_$type) then
iorder1(i1) = iorder(i)
x1(i1) = -x(i)
i1 = i1+1_$int_type
else
iorder2(i2) = iorder(i)
x2(i2) = x(i)
i2 = i2+1_$int_type
endif
enddo
i1=i1-1_$int_type
i2=i2-1_$int_type
do i=1_$int_type,i2
iorder(i1+i) = iorder2(i)
x(i1+i) = x2(i)
enddo
deallocate(x2,iorder2,stat=err)
if (err /= 0) then
print *, irp_here, ': Unable to deallocate arrays x2, iorder2'
stop
endif
if (i1 > 1_$int_type) then
call $Xradix_sort$big(x1,iorder1,i1,-2)
do i=1_$int_type,i1
x(i) = -x1(1_$int_type+i1-i)
iorder(i) = iorder1(1_$int_type+i1-i)
enddo
endif
if (i2>1_$int_type) then
call $Xradix_sort$big(x(i1+1_$int_type),iorder(i1+1_$int_type),i2,-2)
endif
deallocate(x1,iorder1,stat=err)
if (err /= 0) then
print *, irp_here, ': Unable to deallocate arrays x1, iorder1'
stop
endif
return
else if (iradix == -2) then ! Positive
! Find most significant bit
i0 = 0_$int_type
i4 = maxval(x)
iradix_new = max($integer_size-1-leadz(i4),1)
mask = ibset(0_$type,iradix_new)
allocate(x1(isize),iorder1(isize), x2(isize),iorder2(isize),stat=err)
if (err /= 0) then
print *, irp_here, ': Unable to allocate arrays'
stop
endif
i1=1_$int_type
i2=1_$int_type
do i=1_$int_type,isize
if (iand(mask,x(i)) == 0_$type) then
iorder1(i1) = iorder(i)
x1(i1) = x(i)
i1 = i1+1_$int_type
else
iorder2(i2) = iorder(i)
x2(i2) = x(i)
i2 = i2+1_$int_type
endif
enddo
i1=i1-1_$int_type
i2=i2-1_$int_type
do i=1_$int_type,i1
iorder(i0+i) = iorder1(i)
x(i0+i) = x1(i)
enddo
i0 = i0+i1
i3 = i0
deallocate(x1,iorder1,stat=err)
if (err /= 0) then
print *, irp_here, ': Unable to deallocate arrays x1, iorder1'
stop
endif
do i=1_$int_type,i2
iorder(i0+i) = iorder2(i)
x(i0+i) = x2(i)
enddo
i0 = i0+i2
deallocate(x2,iorder2,stat=err)
if (err /= 0) then
print *, irp_here, ': Unable to deallocate arrays x2, iorder2'
stop
endif
if (i3>1_$int_type) then
call $Xradix_sort$big(x,iorder,i3,iradix_new-1)
endif
if (isize-i3>1_$int_type) then
call $Xradix_sort$big(x(i3+1_$int_type),iorder(i3+1_$int_type),isize-i3,iradix_new-1)
endif
return
endif
ASSERT (iradix >= 0)
if (isize < 48) then
call insertion_$Xsort$big(x,iorder,isize)
return
endif
allocate(x2(isize),iorder2(isize),stat=err)
if (err /= 0) then
print *, irp_here, ': Unable to allocate arrays x1, iorder1'
stop
endif
mask = ibset(0_$type,iradix)
i0=1_$int_type
i1=1_$int_type
do i=1_$int_type,isize
if (iand(mask,x(i)) == 0_$type) then
iorder(i0) = iorder(i)
x(i0) = x(i)
i0 = i0+1_$int_type
else
iorder2(i1) = iorder(i)
x2(i1) = x(i)
i1 = i1+1_$int_type
endif
enddo
i0=i0-1_$int_type
i1=i1-1_$int_type
do i=1_$int_type,i1
iorder(i0+i) = iorder2(i)
x(i0+i) = x2(i)
enddo
deallocate(x2,iorder2,stat=err)
if (err /= 0) then
print *, irp_here, ': Unable to allocate arrays x2, iorder2'
stop
endif
if (iradix == 0) then
return
endif
if (i1>1_$int_type) then
call $Xradix_sort$big(x(i0+1_$int_type),iorder(i0+1_$int_type),i1,iradix-1)
endif
if (i0>1) then
call $Xradix_sort$big(x,iorder,i0,iradix-1)
endif
end
SUBST [ X, type, integer_size, is_big, big, int_type ]
i ; 4 ; 32 ; .False. ; ; 4 ;;
i8 ; 8 ; 64 ; .False. ; ; 4 ;;
i2 ; 2 ; 16 ; .False. ; ; 4 ;;
i ; 4 ; 32 ; .True. ; _big ; 8 ;;
i8 ; 8 ; 64 ; .True. ; _big ; 8 ;;
END_TEMPLATE