LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 03:23:29 +01:00
Code Releases Activity

Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq

Browse Source
This commit is contained in:
Anthony Scemama 2019-06-04 11:39:11 +02:00
commit a1c9ec2503
22 changed files with 21454 additions and 152 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
config/ifort_avx.cfg
View File

@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
#
[OPT]
FC : -traceback
FCFLAGS : -xAVX -O2 -ip -ftz -g
FCFLAGS : -march=corei7-avx -O2 -ip -ftz -g
# Profiling flags
#################

4
config/ifort_avx_mpi.cfg
View File

@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ftz : Flushes denormal results to zero
#
[OPT]
FCFLAGS : -xAVX -O2 -ip -ftz -g -traceback
FCFLAGS : -march=corei7-avx -O2 -ip -ftz -g -traceback
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
FCFLAGS : -march=corei7 -O2 -ip -ftz
# Debugging flags

12
data/basis/00_README.rst
View File

@ -263,4 +263,16 @@ vtz_mclean-chandler 'McLean/Chandler VTZ' VTZ Vale
vtzp_binning-curtiss 'Binning/Curtiss VTZP' VTZP Valence Triple Zeta + Polarization
wachters+f 'Wachters+f' VDZP Valence Double Zeta + Polarization on All Atoms
aug-cc-pvdz_ecp_ncsu 'aug-cc-pvdz ecp ncsu' augmented cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
aug-cc-pvtz_ecp_ncsu 'aug-cc-pvtz ecp ncsu' augmented cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
aug-cc-pvqz_ecp_ncsu 'aug-cc-pvqz ecp ncsu' augmented cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
aug-cc-pv5z_ecp_ncsu 'aug-cc-pv5z ecp ncsu' augmented cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
cc-pvdz_ecp_ncsu 'cc-pvdz ecp ncsu' cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
cc-pvtz_ecp_ncsu 'cc-pvtz ecp ncsu' cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
cc-pvqz_ecp_ncsu 'cc-pvqz ecp ncsu' cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
cc-pv5z_ecp_ncsu 'cc-pv5z ecp ncsu' cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
# ; vim::nowrap

3535
data/basis/aug-cc-pv5z_ecp_ncsu Normal file
View File

File diff suppressed because it is too large Load Diff

1777
data/basis/aug-cc-pvdz_ecp_ncsu Normal file
View File

File diff suppressed because it is too large Load Diff

2910
data/basis/aug-cc-pvqz_ecp_ncsu Normal file
View File

File diff suppressed because it is too large Load Diff

2325
data/basis/aug-cc-pvtz_ecp_ncsu Normal file
View File

File diff suppressed because it is too large Load Diff

3512
data/basis/cc-pv5z_ecp_ncsu Normal file
View File

File diff suppressed because it is too large Load Diff

1772
data/basis/cc-pvdz_ecp_ncsu Normal file
View File

File diff suppressed because it is too large Load Diff

2888
data/basis/cc-pvqz_ecp_ncsu Normal file
View File

File diff suppressed because it is too large Load Diff

2308
data/basis/cc-pvtz_ecp_ncsu Normal file
View File

File diff suppressed because it is too large Load Diff

346
data/pseudo/ncsu
View File

@ -1,56 +1,46 @@
H GEN 0 1
3
-10.851924053 2 21.7769665504
1.0 1 21.2435950826
21.2435950826 3 21.2435950826
1.00000000000000 1 21.24359508259891
21.24359508259891 3 21.24359508259891
-10.85192405303825 2 21.77696655044365
1
0.0 2 1.0
0.00000000000000 2 1.000000000000000
C GEN 2 1
B GEN 2 1
3
4.0 1 14.43502
57.74008 3 8.39889
-25.81955 2 7.38188
3.00000 1 31.49298
94.47895 3 22.56509
-9.74800 2 8.64669
1
52.13345 2 7.76079
20.74800 2 4.06246
Cl GEN 10 2
C GEN 2 1
3
7.0 1 22.71655173
159.01586213 3 78.57185685
-15.6531065 2 7.47352436
2
6.50888648 2 17.23708573
46.763467 2 4.31148447
2
2.9946477 2 11.38275704
28.0170341 2 3.83218762
4.00000 1 14.43502
57.74008 3 8.39889
-25.81955 2 7.38188
1
52.13345 2 7.76079
Co GEN 10 2
4
17.0 1 24.7400138129
420.580234819 3 23.5426031368
-194.630579018 2 24.0406241364
-2.94301943013 2 10.237411369
N GEN 2 1
6
3.25000 1 12.91881
1.75000 1 9.22825
41.98612 3 12.96581
16.14945 3 8.05477
-26.09522 2 12.54876
-10.32626 2 7.53360
2
270.86974114 2 23.0205711168
54.1910212498 2 10.9219568474
2
200.63032558 2 25.3244045243
38.9480947892 2 10.6533915029
34.77692 2 9.41609
15.20330 2 8.16694
Cr GEN 10 2
4
14.0 1 18.2809107439
255.932750414 3 17.0980065531
-132.018263171 2 16.7226727605
-0.773887613451 2 5.02865105891
2
219.481462096 2 16.9007876081
28.079331766 2 7.33662150761
2
139.983968717 2 17.3197451654
19.5483578632 2 6.92409757503
O GEN 2 1
3
6.000000 1 12.30997
73.85984 3 14.76962
-47.87600 2 13.71419
1
85.86406 2 13.65512
F GEN 2 1
3
@ -60,124 +50,214 @@ F GEN 2 1
1
51.3934743997 2 11.3903478843
Fe GEN 10 2
4
16.0 1 23.2209171361
371.534674178 3 23.5471467972
-181.226034452 2 23.4725634461
-2.3730523614 2 9.85238815041
2
277.500325475 2 22.2106269743
46.2049558527 2 9.51515800919
2
194.998750566 2 24.5700087185
31.6794513291 2 8.86648776669
Mn GEN 10 2
4
15.0 1 21.9061889166
328.592833748 3 21.3460106503
-162.049880237 2 21.2709151562
-1.85679609726 2 7.90771171833
2
244.669998154 2 18.9263045646
33.5399867643 2 8.31114792811
2
162.350195446 2 20.162449313
24.1593874179 2 7.79269955633
Ni GEN 10 2
4
18.0 1 37.839331506
681.107967108 3 23.875701156
-173.162219465 2 19.8803935987
0.34274858261 2 3.56565870195
2
91.6513902571 2 13.545098213
331.659352198 2 27.7907700999
2
7.5147228016 2 6.46792786898
265.586894944 2 23.6921476759
O GEN 2 1
Na GEN 10 2
3
6.0 1 12.30997
73.85984 3 14.76962
-47.876 2 13.71419
1
85.86406 2 13.65512
1.000000 1 4.311678
4.311678 3 1.925689
-2.083137 2 1.549498
2
6.234064 2 5.377666
9.075931 2 1.408414
2
3.232724 2 1.379949
2.494079 2 0.862453
Mg GEN 10 2
3
2.000000 1 6.048538
12.097075 3 2.796989
-17.108313 2 2.547408
2
6.428631 2 5.936017
14.195491 2 1.592891
2
3.315069 2 1.583969
4.403025 2 1.077297
Al GEN 2 1
3
11.000000 1 11.062056
121.682619 3 12.369778
-82.624567 2 11.965444
2
25.157259 2 81.815564
113.067525 2 24.522883
Si GEN 10 2
3
4.000000 1 5.168316
20.673264 3 8.861690
-14.818174 2 3.933474
2
14.832760 2 9.447023
26.349664 2 2.553812
2
7.621400 2 3.660001
10.331583 2 1.903653
P GEN 2 1
3
13.000000 1 15.073300
195.952906 3 18.113176
-117.611086 2 17.371539
2
25.197230 2 101.982019
189.426261 2 37.485881
S GEN 2 1
3
14.00000000 1 17.46806994
244.55297916 3 16.40396851
-128.37752591 2 16.71429998
14.000000 1 17.977612
251.686565 3 20.435964
-135.538891 2 19.796579
2
30.00006536 2 54.87912854
125.50010056 2 31.32968867
25.243283 2 111.936344
227.060768 2 43.941844
Cl GEN 2 1
3
15.000000 1 22.196266
332.943994 3 26.145117
-161.999982 2 25.015118
2
26.837357 2 124.640433
277.296696 2 52.205433
Ar GEN 2 1
3
16.000000 1 23.431337
374.901386 3 26.735872
-178.039517 2 26.003325
2
25.069215 2 135.620522
332.151842 2 60.471053
Sc GEN 10 2
4
11.0 1 16.0484863686
176.533350054 3 14.07764439
-83.673420518 2 11.993486653
0.331064789149 2 3.75115298216
11.00000000 1 16.02394388
176.26338271 3 14.08647403
-83.68149599 2 11.93985121
0.43282764 2 3.69440111
2
153.959870288 2 11.4712713921
14.9643185607 2 5.00756742752
153.96530175 2 11.49466541
14.93675657 2 5.01031394
2
97.2094454291 2 11.4449481137
10.8162163087 2 4.78509457131
97.21725690 2 11.45126730
10.81704018 2 4.76798446
Ti GEN 10 2
4
12.0 1 18.4136620219
220.963944263 3 15.9229241432
-94.2902582468 2 13.6500062314
0.0979114248227 2 5.0955521057
12.00000000 1 18.41366202
220.96394426 3 15.92292414
-94.29025824 2 13.65000623
0.09791142 2 5.09555210
2
173.946572359 2 12.7058061392
18.8376833381 2 6.11178551988
173.94657235 2 12.70580613
18.83768333 2 6.11178551
2
111.45672882 2 12.6409192965
11.1770268269 2 5.35437415684
111.45672882 2 12.64091929
11.17702682 2 5.35437415
V GEN 10 2
4
13.0 1 20.3216891426
264.181958854 3 19.5969804012
-115.292932083 2 17.3314734817
-0.662887260057 2 5.12320657929
13.00000000 1 20.32168914
264.18195885 3 19.59698040
-115.29293208 2 17.33147348
-0.66288726 2 5.12320657
2
195.567138911 2 15.1250215054
22.8864283476 2 6.2989891447
195.56713891 2 15.12502150
22.88642834 2 6.29898914
2
126.421195008 2 15.9385511327
16.0359712766 2 5.74006266866
126.42119500 2 15.93855113
16.03597127 2 5.74006266
Zn GEN 10 2
Cr GEN 10 2
4
20.0 1 35.8079761618
716.159523235 3 34.536460837
-204.683933235 2 28.6283017827
0.760266144617 2 7.9623968256
14.00000000 1 18.28091074
255.93275041 3 17.09800655
-132.01826317 2 16.72267276
-0.77388761 2 5.02865105
2
95.8764043739 2 14.6349869153
431.708043027 2 35.0214135667
219.48146209 2 16.90078760
28.07933176 2 7.33662150
2
74.0127004894 2 14.5742930415
313.577705639 2 42.2297923499
139.98396871 2 17.31974516
19.54835786 2 6.92409757
Mn GEN 10 2
4
15.00000000 1 21.91937433
328.79061500 3 21.35527127
-162.05172805 2 21.27162653
-1.82694272 2 7.93913962
2
244.66870492 2 18.92044965
33.54162717 2 8.32764757
2
162.35033685 2 20.17347020
24.17956695 2 7.80047874
Fe GEN 10 2
4
16.00000000 1 23.22091713
371.53467417 3 23.54714679
-181.22603445 2 23.47256344
-2.37305236 2 9.85238815
2
277.50032547 2 22.21062697
46.20495585 2 9.51515800
2
194.99875056 2 24.57000871
31.67945132 2 8.86648776
Co GEN 10 2
4
17.00000000 1 25.00124115
425.02109971 3 22.83490096
-195.48211282 2 23.47468155
-2.81572866 2 10.33794825
2
271.77708486 2 23.41427030
54.26461121 2 10.76931694
2
201.53430745 2 25.47446316
38.99231927 2 10.68404901
Ni GEN 10 2
4
18.000 1 2.82630001015327e+01
508.7340018275886 3 2.69360254587070e+01
-2.20099999296390e+02 2 2.70860075292970e+01
-2.13493270999809e+00 2 1.22130001295874e+01
2
3.21240002430625e+02 2 2.64320193944270e+01
6.03470084610628e+01 2 1.17489696842121e+01
2
2.36539998999428e+02 2 2.94929998193907e+01
4.43969887908906e+01 2 1.15569831458722e+01
Cu GEN 10 2
4
19.0 1 31.5381126304
599.224139977 3 31.0692553147
-244.689154841 2 30.5903586806
-1.2934952584 2 14.0514106386
19.00000000 1 31.53811263
599.22413997 3 31.06925531
-244.68915484 2 30.59035868
-1.29349525 2 14.05141063
2
66.2756081341 2 12.7723591969
370.71371825 2 29.355622426
370.71371824 2 29.35562242
66.27560813 2 12.77235919
2
49.7626505709 2 12.5247148487
271.662810283 2 33.5169454376
271.66281028 2 33.51694543
49.76265057 2 12.52471484
Zn GEN 10 2
4
20.00000000 1 35.80797616
716.15952323 3 34.53646083
-204.68393323 2 28.62830178
0.76026614 2 7.96239682
2
431.70804302 2 35.02141356
95.87640437 2 14.63498691
2
313.57770563 2 42.22979234
74.01270048 2 14.57429304

2
src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f
View File

@ -15,6 +15,8 @@ double precision function ao_two_e_integral_erf(i,j,k,l)
double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
integer :: iorder_p(3), iorder_q(3)
double precision :: ao_two_e_integral_schwartz_accel_erf
provide mu_erf
if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
ao_two_e_integral_erf = ao_two_e_integral_schwartz_accel_erf(i,j,k,l)

94
src/ao_two_e_ints/map_integrals.irp.f
View File

@ -279,6 +279,100 @@ subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_z
end
subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out_val_index,non_zero_int)
use map_module
implicit none
BEGIN_DOC
! Gets multiple AO bi-electronic integral from the AO map .
! All non-zero i are retrieved for j,k,l fixed.
END_DOC
double precision, intent(in) :: thresh
integer, intent(in) :: j,l, sze,sze_max
real(integral_kind), intent(out) :: out_val(sze_max)
integer, intent(out) :: out_val_index(2,sze_max),non_zero_int
integer :: i,k
integer(key_kind) :: hash
double precision :: tmp
PROVIDE ao_two_e_integrals_in_map
non_zero_int = 0
if (ao_overlap_abs(j,l) < thresh) then
out_val = 0.d0
return
endif
non_zero_int = 0
do k = 1, sze
do i = 1, sze
integer, external :: ao_l4
double precision, external :: ao_two_e_integral
!DIR$ FORCEINLINE
if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
cycle
endif
call two_e_integrals_index(i,j,k,l,hash)
call map_get(ao_integrals_map, hash,tmp)
if (dabs(tmp) < thresh ) cycle
non_zero_int = non_zero_int+1
out_val_index(1,non_zero_int) = i
out_val_index(2,non_zero_int) = k
out_val(non_zero_int) = tmp
enddo
enddo
end
subroutine get_ao_two_e_integrals_non_zero_jl_from_list(j,l,thresh,list,n_list,sze_max,out_val,out_val_index,non_zero_int)
use map_module
implicit none
BEGIN_DOC
! Gets multiple AO two-electron integrals from the AO map .
! All non-zero i are retrieved for j,k,l fixed.
END_DOC
double precision, intent(in) :: thresh
integer, intent(in) :: sze_max
integer, intent(in) :: j,l, n_list,list(2,sze_max)
real(integral_kind), intent(out) :: out_val(sze_max)
integer, intent(out) :: out_val_index(2,sze_max),non_zero_int
integer :: i,k
integer(key_kind) :: hash
double precision :: tmp
PROVIDE ao_two_e_integrals_in_map
non_zero_int = 0
if (ao_overlap_abs(j,l) < thresh) then
out_val = 0.d0
return
endif
non_zero_int = 0
integer :: kk
do kk = 1, n_list
k = list(1,kk)
i = list(2,kk)
integer, external :: ao_l4
double precision, external :: ao_two_e_integral
!DIR$ FORCEINLINE
if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
cycle
endif
call two_e_integrals_index(i,j,k,l,hash)
call map_get(ao_integrals_map, hash,tmp)
if (dabs(tmp) < thresh ) cycle
non_zero_int = non_zero_int+1
out_val_index(1,non_zero_int) = i
out_val_index(2,non_zero_int) = k
out_val(non_zero_int) = tmp
enddo
end
function get_ao_map_size()
implicit none
integer (map_size_kind) :: get_ao_map_size

6
src/becke_numerical_grid/EZFIO.cfg
View File

@ -8,3 +8,9 @@ default: 2
type: integer
doc: Total number of grid points
interface: ezfio
[thresh_grid]
type: double precision
doc: threshold on the weight of a given grid point
interface: ezfio,provider,ocaml
default: 1.e-20

9
src/becke_numerical_grid/atomic_number.irp.f Normal file
View File

@ -0,0 +1,9 @@
BEGIN_PROVIDER [ integer, grid_atomic_number, (nucl_num) ]
implicit none
BEGIN_DOC
! Atomic number used to adjust the grid
END_DOC
grid_atomic_number(:) = max(1,int(nucl_charge(:)))
END_PROVIDER

6
src/becke_numerical_grid/grid_becke.irp.f
View File

@ -146,7 +146,7 @@ BEGIN_PROVIDER [double precision, grid_points_per_atom, (3,n_points_integration_
x = grid_points_radial(j)
! value of the radial coordinate for the integration
r = knowles_function(alpha_knowles(int(nucl_charge(i))),m_knowles,x)
r = knowles_function(alpha_knowles(grid_atomic_number(i)),m_knowles,x)
! explicit values of the grid points centered around each atom
do k = 1, n_points_integration_angular
@ -232,8 +232,8 @@ BEGIN_PROVIDER [double precision, final_weight_at_r, (n_points_integration_angul
do i = 1, n_points_radial_grid -1 !for each radial grid attached to the "jth" atom
x = grid_points_radial(i) ! x value for the mapping of the [0, +\infty] to [0,1]
do k = 1, n_points_integration_angular ! for each angular point attached to the "jth" atom
contrib_integration = derivative_knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x)&
*knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x)**2
contrib_integration = derivative_knowles_function(alpha_knowles(grid_atomic_number(j)),m_knowles,x)&
*knowles_function(alpha_knowles(grid_atomic_number(j)),m_knowles,x)**2
final_weight_at_r(k,i,j) = weights_angular_points(k) * weight_at_r(k,i,j) * contrib_integration * dr_radial_integral
if(isnan(final_weight_at_r(k,i,j)))then
print*,'isnan(final_weight_at_r(k,i,j))'

53
src/becke_numerical_grid/grid_becke_per_atom.irp.f Normal file
View File

@ -0,0 +1,53 @@
BEGIN_PROVIDER [integer, n_pts_per_atom, (nucl_num)]
&BEGIN_PROVIDER [integer, n_pts_max_per_atom]
BEGIN_DOC
! Number of points which are non zero
END_DOC
integer :: i,j,k,l
n_pts_per_atom = 0
do j = 1, nucl_num
do i = 1, n_points_radial_grid -1
do k = 1, n_points_integration_angular
if(dabs(final_weight_at_r(k,i,j)) < thresh_grid)then
cycle
endif
n_pts_per_atom(j) += 1
enddo
enddo
enddo
n_pts_max_per_atom = maxval(n_pts_per_atom)
END_PROVIDER
BEGIN_PROVIDER [double precision, final_grid_points_per_atom, (3,n_pts_max_per_atom,nucl_num)]
&BEGIN_PROVIDER [double precision, final_weight_at_r_vector_per_atom, (n_pts_max_per_atom,nucl_num) ]
&BEGIN_PROVIDER [integer, index_final_points_per_atom, (3,n_pts_max_per_atom,nucl_num) ]
&BEGIN_PROVIDER [integer, index_final_points_per_atom_reverse, (n_points_integration_angular,n_points_radial_grid,nucl_num) ]
implicit none
integer :: i,j,k,l,i_count(nucl_num)
double precision :: r(3)
i_count = 0
do j = 1, nucl_num
do i = 1, n_points_radial_grid -1
do k = 1, n_points_integration_angular
if(dabs(final_weight_at_r(k,i,j)) < thresh_grid)then
cycle
endif
i_count(j) += 1
final_grid_points_per_atom(1,i_count(j),j) = grid_points_per_atom(1,k,i,j)
final_grid_points_per_atom(2,i_count(j),j) = grid_points_per_atom(2,k,i,j)
final_grid_points_per_atom(3,i_count(j),j) = grid_points_per_atom(3,k,i,j)
final_weight_at_r_vector_per_atom(i_count(j),j) = final_weight_at_r(k,i,j)
index_final_points_per_atom(1,i_count(j),j) = k
index_final_points_per_atom(2,i_count(j),j) = i
index_final_points_per_atom(3,i_count(j),j) = j
index_final_points_per_atom_reverse(k,i,j) = i_count(j)
enddo
enddo
enddo
END_PROVIDER

13
src/becke_numerical_grid/grid_becke_vector.irp.f
View File

@ -1,5 +1,6 @@
BEGIN_PROVIDER [integer, n_points_final_grid]
implicit none
BEGIN_DOC
! Number of points which are non zero
END_DOC
@ -8,9 +9,9 @@ BEGIN_PROVIDER [integer, n_points_final_grid]
do j = 1, nucl_num
do i = 1, n_points_radial_grid -1
do k = 1, n_points_integration_angular
! if(dabs(final_weight_at_r(k,i,j)) < 1.d-30)then
! cycle
! endif
if(dabs(final_weight_at_r(k,i,j)) < thresh_grid)then
cycle
endif
n_points_final_grid += 1
enddo
enddo
@ -39,9 +40,9 @@ END_PROVIDER
do j = 1, nucl_num
do i = 1, n_points_radial_grid -1
do k = 1, n_points_integration_angular
!if(dabs(final_weight_at_r(k,i,j)) < 1.d-30)then
! cycle
!endif
if(dabs(final_weight_at_r(k,i,j)) < thresh_grid)then
cycle
endif
i_count += 1
final_grid_points(1,i_count) = grid_points_per_atom(1,k,i,j)
final_grid_points(2,i_count) = grid_points_per_atom(2,k,i,j)

5
src/becke_numerical_grid/step_function_becke.irp.f
View File

@ -31,10 +31,6 @@ double precision function cell_function_becke(r,atom_number)
double precision :: mu_ij,nu_ij
double precision :: distance_i,distance_j,step_function_becke
integer :: j
if(int(nucl_charge(atom_number))==0)then
cell_function_becke = 0.d0
return
endif
distance_i = (r(1) - nucl_coord_transp(1,atom_number) ) * (r(1) - nucl_coord_transp(1,atom_number))
distance_i += (r(2) - nucl_coord_transp(2,atom_number) ) * (r(2) - nucl_coord_transp(2,atom_number))
distance_i += (r(3) - nucl_coord_transp(3,atom_number) ) * (r(3) - nucl_coord_transp(3,atom_number))
@ -42,7 +38,6 @@ double precision function cell_function_becke(r,atom_number)
cell_function_becke = 1.d0
do j = 1, nucl_num
if(j==atom_number)cycle
if(int(nucl_charge(j))==0)cycle
distance_j = (r(1) - nucl_coord_transp(1,j) ) * (r(1) - nucl_coord_transp(1,j))
distance_j+= (r(2) - nucl_coord_transp(2,j) ) * (r(2) - nucl_coord_transp(2,j))
distance_j+= (r(3) - nucl_coord_transp(3,j) ) * (r(3) - nucl_coord_transp(3,j))

23
src/dft_utils_in_r/ao_in_r.irp.f
View File

@ -121,3 +121,26 @@
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, aos_in_r_array_per_atom, (ao_num,n_pts_max_per_atom,nucl_num)]
&BEGIN_PROVIDER[double precision, aos_in_r_array_per_atom_transp, (n_pts_max_per_atom,ao_num,nucl_num)]
implicit none
BEGIN_DOC
! aos_in_r_array_per_atom(i,j,k) = value of the ith ao on the jth grid point attached on the kth atom
END_DOC
integer :: i,j,k
double precision :: aos_array(ao_num), r(3)
do k = 1, nucl_num
do i = 1, n_pts_per_atom(k)
r(1) = final_grid_points_per_atom(1,i,k)
r(2) = final_grid_points_per_atom(2,i,k)
r(3) = final_grid_points_per_atom(3,i,k)
call give_all_aos_at_r(r,aos_array)
do j = 1, ao_num
aos_in_r_array_per_atom(j,i,k) = aos_array(j)
aos_in_r_array_per_atom_transp(i,j,k) = aos_array(j)
enddo
enddo
enddo
END_PROVIDER

4
src/nuclei/atomic_radii.irp.f
View File

@ -66,7 +66,7 @@ BEGIN_PROVIDER [double precision, slater_bragg_radii_per_atom, (nucl_num)]
implicit none
integer :: i
do i = 1, nucl_num
slater_bragg_radii_per_atom(i) = slater_bragg_radii(int(nucl_charge(i)))
slater_bragg_radii_per_atom(i) = slater_bragg_radii(max(1,int(nucl_charge(i))))
enddo
END_PROVIDER
@ -74,7 +74,7 @@ BEGIN_PROVIDER [double precision, slater_bragg_radii_per_atom_ua, (nucl_num)]
implicit none
integer :: i
do i = 1, nucl_num
slater_bragg_radii_per_atom_ua(i) = slater_bragg_radii_ua(int(nucl_charge(i)))
slater_bragg_radii_per_atom_ua(i) = slater_bragg_radii_ua(max(1,int(nucl_charge(i))))
enddo
END_PROVIDER