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Merge pull request #2 from AbdAmmar/good-dev-tc

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Good dev tc
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Emmanuel Giner 2022-12-22 21:41:37 +01:00 committed by GitHub
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26 changed files with 2579 additions and 342 deletions
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264
data/basis/cc-pcvdz
View File

@ -991,4 +991,266 @@ D 1
1 1.3743000 1.0000000
D 1
1 0.0537000 1.00000000
$END
COPPER
S 20
1 5.430321E+06 7.801026E-06
2 8.131665E+05 6.065666E-05
3 1.850544E+05 3.188964E-04
4 5.241466E+04 1.344687E-03
5 1.709868E+04 4.869050E-03
6 6.171994E+03 1.561013E-02
7 2.406481E+03 4.452077E-02
8 9.972584E+02 1.103111E-01
9 4.339289E+02 2.220342E-01
10 1.962869E+02 3.133739E-01
11 9.104280E+01 2.315121E-01
12 4.138425E+01 7.640920E-02
13 1.993278E+01 1.103818E-01
14 9.581891E+00 1.094372E-01
15 4.234516E+00 1.836311E-02
16 1.985814E+00 -6.043084E-04
17 8.670830E-01 5.092245E-05
18 1.813390E-01 -5.540730E-05
19 8.365700E-02 3.969482E-05
20 3.626700E-02 -1.269538E-05
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1 5.430321E+06 -4.404706E-06
2 8.131665E+05 -3.424801E-05
3 1.850544E+05 -1.801238E-04
4 5.241466E+04 -7.600455E-04
5 1.709868E+04 -2.759348E-03
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7 2.406481E+03 -2.579378E-02
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11 9.104280E+01 -2.504837E-01
12 4.138425E+01 2.852577E-02
13 1.993278E+01 5.115874E-01
14 9.581891E+00 4.928061E-01
15 4.234516E+00 8.788437E-02
16 1.985814E+00 -5.820281E-03
17 8.670830E-01 2.013508E-04
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20 3.626700E-02 -1.193171E-04
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2 8.131665E+05 7.549245E-06
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9 4.339289E+02 3.540484E-02
10 1.962869E+02 6.702098E-02
11 9.104280E+01 8.026945E-02
12 4.138425E+01 -1.927231E-02
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16 1.985814E+00 7.202872E-01
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18 1.813390E-01 1.924326E-02
19 8.365700E-02 -7.103807E-03
20 3.626700E-02 3.272906E-03
S 20
1 5.430321E+06 -1.959354E-07
2 8.131665E+05 -1.523472E-06
3 1.850544E+05 -8.014808E-06
4 5.241466E+04 -3.383992E-05
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8 9.972584E+02 -3.096141E-03
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11 9.104280E+01 -1.643989E-02
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13 1.993278E+01 6.693964E-02
14 9.581891E+00 1.028221E-01
15 4.234516E+00 -4.422945E-02
16 1.985814E+00 -2.031191E-01
17 8.670830E-01 -2.230022E-01
18 1.813390E-01 2.517975E-01
19 8.365700E-02 5.650091E-01
20 3.626700E-02 3.247243E-01
S 20
1 5.430321E+06 -7.508267E-07
2 8.131665E+05 -5.972018E-06
3 1.850544E+05 -3.039682E-05
4 5.241466E+04 -1.340405E-04
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7 2.406481E+03 -4.330942E-03
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9 4.339289E+02 -2.586864E-02
10 1.962869E+02 -5.835428E-02
11 9.104280E+01 -5.132322E-02
12 4.138425E+01 -1.908953E-02
13 1.993278E+01 3.586116E-01
14 9.581891E+00 3.885818E-01
15 4.234516E+00 -3.057106E-01
16 1.985814E+00 -2.069896E+00
17 8.670830E-01 2.431774E+00
18 1.813390E-01 -2.121974E-02
19 8.365700E-02 -1.820251E+00
20 3.626700E-02 1.434585E+00
S 20
1 5.430321E+06 -3.532229E-07
2 8.131665E+05 -2.798812E-06
3 1.850544E+05 -1.432517E-05
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5 1.709868E+04 -2.179490E-04
6 6.171994E+03 -7.474316E-04
7 2.406481E+03 -2.049271E-03
8 9.972584E+02 -5.885203E-03
9 4.339289E+02 -1.226885E-02
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11 9.104280E+01 -2.479261E-02
12 4.138425E+01 -5.984746E-03
13 1.993278E+01 1.557124E-01
14 9.581891E+00 1.436683E-01
15 4.234516E+00 8.374103E-03
16 1.985814E+00 -7.460711E-01
17 8.670830E-01 1.244367E-01
18 1.813390E-01 1.510110E+00
19 8.365700E-02 -3.477122E-01
20 3.626700E-02 -9.774169E-01
S 1
1 3.626700E-02 1.000000E+00
S 1
1 0.0157200 1.0000000
P 16
1 2.276057E+04 4.000000E-05
2 5.387679E+03 3.610000E-04
3 1.749945E+03 2.083000E-03
4 6.696653E+02 9.197000E-03
5 2.841948E+02 3.266000E-02
6 1.296077E+02 9.379500E-02
7 6.225415E+01 2.082740E-01
8 3.092964E+01 3.339930E-01
9 1.575827E+01 3.324930E-01
10 8.094211E+00 1.547280E-01
11 4.046921E+00 2.127100E-02
12 1.967869E+00 -1.690000E-03
13 9.252950E-01 -1.516000E-03
14 3.529920E-01 -2.420000E-04
15 1.273070E-01 2.300000E-05
16 4.435600E-02 -9.000000E-06
P 16
1 2.276057E+04 -1.500000E-05
2 5.387679E+03 -1.310000E-04
3 1.749945E+03 -7.550000E-04
4 6.696653E+02 -3.359000E-03
5 2.841948E+02 -1.208100E-02
6 1.296077E+02 -3.570300E-02
7 6.225415E+01 -8.250200E-02
8 3.092964E+01 -1.398900E-01
9 1.575827E+01 -1.407290E-01
10 8.094211E+00 3.876600E-02
11 4.046921E+00 3.426950E-01
12 1.967869E+00 4.523100E-01
13 9.252950E-01 2.770540E-01
14 3.529920E-01 4.388500E-02
15 1.273070E-01 -2.802000E-03
16 4.435600E-02 1.152000E-03
P 16
1 2.276057E+04 5.000000E-06
2 5.387679E+03 4.900000E-05
3 1.749945E+03 2.780000E-04
4 6.696653E+02 1.253000E-03
5 2.841948E+02 4.447000E-03
6 1.296077E+02 1.337000E-02
7 6.225415E+01 3.046900E-02
8 3.092964E+01 5.344700E-02
9 1.575827E+01 5.263900E-02
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13 9.252950E-01 -3.963300E-02
14 3.529920E-01 5.021300E-01
15 1.273070E-01 5.811110E-01
16 4.435600E-02 4.566600E-02
P 16
1 2.276057E+04 1.100000E-05
2 5.387679E+03 9.600000E-05
3 1.749945E+03 5.900000E-04
4 6.696653E+02 2.484000E-03
5 2.841948E+02 9.463000E-03
6 1.296077E+02 2.645300E-02
7 6.225415E+01 6.568900E-02
8 3.092964E+01 1.027320E-01
9 1.575827E+01 1.370410E-01
10 8.094211E+00 -7.096100E-02
11 4.046921E+00 -5.047080E-01
12 1.967869E+00 -4.780560E-01
13 9.252950E-01 9.428920E-01
14 3.529920E-01 5.446990E-01
15 1.273070E-01 -8.327660E-01
16 4.435600E-02 -1.084160E-01
P 16
1 2.276057E+04 3.000000E-06
2 5.387679E+03 2.500000E-05
3 1.749945E+03 1.470000E-04
4 6.696653E+02 6.560000E-04
5 2.841948E+02 2.351000E-03
6 1.296077E+02 7.004000E-03
7 6.225415E+01 1.613100E-02
8 3.092964E+01 2.777000E-02
9 1.575827E+01 2.756700E-02
10 8.094211E+00 -1.011500E-02
11 4.046921E+00 -8.100900E-02
12 1.967869E+00 -1.104090E-01
13 9.252950E-01 -7.173200E-02
14 3.529920E-01 1.879300E-01
15 1.273070E-01 5.646290E-01
16 4.435600E-02 4.070000E-01
P 1
1 4.435600E-02 1.000000E+00
P 1
1 0.0154500 1.0000000
D 8
1 1.738970E+02 2.700000E-03
2 5.188690E+01 2.090900E-02
3 1.934190E+01 8.440800E-02
4 7.975720E+00 2.139990E-01
5 3.398230E+00 3.359800E-01
6 1.409320E+00 3.573010E-01
7 5.488580E-01 2.645780E-01
8 1.901990E-01 1.039720E-01
D 8
1 1.738970E+02 -3.363000E-03
2 5.188690E+01 -2.607900E-02
3 1.934190E+01 -1.082310E-01
4 7.975720E+00 -2.822170E-01
5 3.398230E+00 -3.471900E-01
6 1.409320E+00 2.671100E-02
7 5.488580E-01 4.920470E-01
8 1.901990E-01 4.384220E-01
D 8
1 1.738970E+02 4.133000E-03
2 5.188690E+01 3.308500E-02
3 1.934190E+01 1.383360E-01
4 7.975720E+00 3.901660E-01
5 3.398230E+00 1.698420E-01
6 1.409320E+00 -6.830180E-01
7 5.488580E-01 -2.657970E-01
8 1.901990E-01 8.380630E-01
D 1
1 1.901990E-01 1.000000E+00
D 1
1 0.0659100 1.0000000
F 1
1 5.082100E+00 1.000000E+00
F 1
1 1.279700E+00 1.000000E+00
F 1
1 0.4617200 1.0000000
G 1
1 3.483500E+00 1.0000000
G 1
1 1.4597900 1.0000000
$END

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

@ -224,7 +224,7 @@ subroutine overlap_gauss_r12_ao_v(D_center, LD_D, delta, i, j, resv, LD_resv, n_
double precision, allocatable :: analytical_j(:)
resv(:) = 0.d0
if(ao_overlap_abs(j,i).lt.1.d-12) then
if(ao_overlap_abs(j,i) .lt. 1.d-12) then
return
endif
@ -360,9 +360,7 @@ subroutine overlap_gauss_r12_ao_with1s_v(B_center, beta, D_center, LD_D, delta,
ASSERT(beta .gt. 0.d0)
if(beta .lt. 1d-10) then
call overlap_gauss_r12_ao_v(D_center, LD_D, delta, i, j, resv, LD_resv, n_points)
return
endif
@ -379,19 +377,20 @@ subroutine overlap_gauss_r12_ao_with1s_v(B_center, beta, D_center, LD_D, delta,
A1_center(1:3) = nucl_coord(ao_nucl(i),1:3)
A2_center(1:3) = nucl_coord(ao_nucl(j),1:3)
allocate (fact_g(n_points), G_center(n_points,3), analytical_j(n_points) )
allocate(fact_g(n_points), G_center(n_points,3), analytical_j(n_points))
bg = beta * gama_inv
dg = delta * gama_inv
bdg = bg * delta
do ipoint=1,n_points
do ipoint = 1, n_points
G_center(ipoint,1) = bg * B_center(1) + dg * D_center(ipoint,1)
G_center(ipoint,2) = bg * B_center(2) + dg * D_center(ipoint,2)
G_center(ipoint,3) = bg * B_center(3) + dg * D_center(ipoint,3)
fact_g(ipoint) = bdg * ( &
(B_center(1) - D_center(ipoint,1)) * (B_center(1) - D_center(ipoint,1)) &
+ (B_center(2) - D_center(ipoint,2)) * (B_center(2) - D_center(ipoint,2)) &
+ (B_center(3) - D_center(ipoint,3)) * (B_center(3) - D_center(ipoint,3)) )
fact_g(ipoint) = bdg * ( (B_center(1) - D_center(ipoint,1)) * (B_center(1) - D_center(ipoint,1)) &
+ (B_center(2) - D_center(ipoint,2)) * (B_center(2) - D_center(ipoint,2)) &
+ (B_center(3) - D_center(ipoint,3)) * (B_center(3) - D_center(ipoint,3)) )
if(fact_g(ipoint) < 10d0) then
fact_g(ipoint) = dexp(-fact_g(ipoint))
@ -415,8 +414,7 @@ subroutine overlap_gauss_r12_ao_with1s_v(B_center, beta, D_center, LD_D, delta,
do ipoint = 1, n_points
coef12f = coef12 * fact_g(ipoint)
resv(ipoint) += coef12f * analytical_j(ipoint)
end do
enddo
enddo
enddo

57
src/ao_many_one_e_ints/prim_int_gauss_gauss.irp.f
View File

@ -1,5 +1,9 @@
double precision function overlap_gauss_r12(D_center,delta,A_center,B_center,power_A,power_B,alpha,beta)
! ---
double precision function overlap_gauss_r12(D_center, delta, A_center, B_center, power_A, power_B, alpha, beta)
BEGIN_DOC
!
! Computes the following integral :
!
! .. math ::
@ -8,23 +12,25 @@ double precision function overlap_gauss_r12(D_center,delta,A_center,B_center,pow
!
END_DOC
implicit none
include 'constants.include.F'
double precision, intent(in) :: D_center(3), delta ! pure gaussian "D"
double precision, intent(in) :: A_center(3),B_center(3),alpha,beta ! gaussian/polynoms "A" and "B"
integer, intent(in) :: power_A(3),power_B(3)
double precision :: overlap_x,overlap_y,overlap_z,overlap
implicit none
double precision, intent(in) :: D_center(3), delta ! pure gaussian "D"
double precision, intent(in) :: A_center(3),B_center(3),alpha,beta ! gaussian/polynoms "A" and "B"
integer, intent(in) :: power_A(3),power_B(3)
double precision :: overlap_x,overlap_y,overlap_z,overlap
! First you multiply the usual gaussian "A" with the gaussian exp(-delta (r - D)^2 )
double precision :: A_new(0:max_dim,3)! new polynom
double precision :: A_center_new(3) ! new center
integer :: iorder_a_new(3) ! i_order(i) = order of the new polynom ==> should be equal to power_A
double precision :: alpha_new ! new exponent
double precision :: fact_a_new ! constant factor
double precision :: accu,coefx,coefy,coefz,coefxy,coefxyz,thr
integer :: d(3),i,lx,ly,lz,iorder_tmp(3),dim1
dim1=100
thr = 1.d-10
double precision :: A_new(0:max_dim,3)! new polynom
double precision :: A_center_new(3) ! new center
integer :: iorder_a_new(3) ! i_order(i) = order of the new polynom ==> should be equal to power_A
double precision :: alpha_new ! new exponent
double precision :: fact_a_new ! constant factor
double precision :: accu, coefx, coefy, coefz, coefxy, coefxyz, thr
integer :: d(3), i, lx, ly, lz, iorder_tmp(3), dim1
dim1 = 100
thr = 1.d-10
d(:) = 0 ! order of the polynom for the gaussian exp(-delta (r - D)^2 ) == 0
overlap_gauss_r12 = 0.d0
@ -38,17 +44,22 @@ double precision function overlap_gauss_r12(D_center,delta,A_center,B_center,pow
coefx = A_new(lx,1)*fact_a_new
if(dabs(coefx).lt.thr)cycle
iorder_tmp(1) = lx
do ly = 0, iorder_a_new(2)
coefy = A_new(ly,2)
coefy = A_new(ly,2)
coefxy = coefx * coefy
if(dabs(coefxy).lt.thr)cycle
if(dabs(coefxy) .lt. thr) cycle
iorder_tmp(2) = ly
do lz = 0, iorder_a_new(3)
coefz = A_new(lz,3)
coefz = A_new(lz,3)
coefxyz = coefxy * coefz
if(dabs(coefxyz).lt.thr)cycle
if(dabs(coefxyz) .lt. thr) cycle
iorder_tmp(3) = lz
call overlap_gaussian_xyz(A_center_new,B_center,alpha_new,beta,iorder_tmp,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
call overlap_gaussian_xyz( A_center_new, B_center, alpha_new, beta, iorder_tmp, power_B &
, overlap_x, overlap_y, overlap_z, overlap, dim1)
accu += coefxyz * overlap
enddo
enddo
@ -159,11 +170,9 @@ subroutine overlap_gauss_r12_v(D_center, LD_D, delta, A_center, B_center, power_
maxab = maxval(power_A(1:3))
allocate(A_new(n_points, 0:maxab, 3), A_center_new(n_points, 3), fact_a_new(n_points), iorder_a_new(3), overlap(n_points))
allocate(A_new(n_points,0:maxab,3), A_center_new(n_points,3), fact_a_new(n_points), iorder_a_new(3), overlap(n_points))
call give_explicit_poly_and_gaussian_v(A_new, maxab, A_center_new, &
alpha_new, fact_a_new, iorder_a_new, delta, alpha, d, power_A, &
D_center, LD_D, A_center, n_points)
call give_explicit_poly_and_gaussian_v(A_new, maxab, A_center_new, alpha_new, fact_a_new, iorder_a_new, delta, alpha, d, power_A, D_center, LD_D, A_center, n_points)
rvec(:) = 0.d0

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

@ -182,6 +182,27 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid,3
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_t, (n_points_final_grid, 3, ao_num, ao_num)]
implicit none
integer :: i, j, ipoint
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)
enddo
enddo
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo, (3, mo_num, mo_num, n_points_final_grid)]
BEGIN_DOC

43
src/bi_ort_ints/three_body_ints_bi_ort.irp.f
View File

@ -15,7 +15,7 @@ BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_n
character*(128) :: name_file
three_body_ints_bi_ort = 0.d0
print*,'Providing the three_body_ints_bi_ort ...'
print *, ' Providing the three_body_ints_bi_ort ...'
call wall_time(wall0)
name_file = 'six_index_tensor'
@ -71,7 +71,7 @@ subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
BEGIN_DOC
!
! < n l k | -L | m j i > with a BI-ORTHONORMAL ORBITALS
! < n l k | -L | m j i > with a BI-ORTHONORMAL MOLECULAR ORBITALS
!
END_DOC
@ -104,12 +104,11 @@ end subroutine give_integrals_3_body_bi_ort
! ---
subroutine give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, integral)
BEGIN_DOC
!
! < n l k | -L | m j i > with a BI-ORTHONORMAL ORBITALS
! < n l k | -L | m j i > with a BI-ORTHONORMAL MOLECULAR ORBITALS
!
END_DOC
@ -170,3 +169,39 @@ end subroutine give_integrals_3_body_bi_ort_old
! ---
subroutine give_integrals_3_body_bi_ort_ao(n, l, k, m, j, i, integral)
BEGIN_DOC
!
! < n l k | -L | m j i > with a BI-ORTHONORMAL ATOMIC ORBITALS
!
END_DOC
implicit none
integer, intent(in) :: n, l, k, m, j, i
double precision, intent(out) :: integral
integer :: ipoint
double precision :: weight
integral = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
integral += weight * aos_in_r_array_transp(ipoint,k) * aos_in_r_array_transp(ipoint,i) &
* ( int2_grad1_u12_ao_t(ipoint,1,n,m) * int2_grad1_u12_ao_t(ipoint,1,l,j) &
+ int2_grad1_u12_ao_t(ipoint,2,n,m) * int2_grad1_u12_ao_t(ipoint,2,l,j) &
+ int2_grad1_u12_ao_t(ipoint,3,n,m) * int2_grad1_u12_ao_t(ipoint,3,l,j) )
integral += weight * aos_in_r_array_transp(ipoint,l) * aos_in_r_array_transp(ipoint,j) &
* ( int2_grad1_u12_ao_t(ipoint,1,n,m) * int2_grad1_u12_ao_t(ipoint,1,k,i) &
+ int2_grad1_u12_ao_t(ipoint,2,n,m) * int2_grad1_u12_ao_t(ipoint,2,k,i) &
+ int2_grad1_u12_ao_t(ipoint,3,n,m) * int2_grad1_u12_ao_t(ipoint,3,k,i) )
integral += weight * aos_in_r_array_transp(ipoint,n) * aos_in_r_array_transp(ipoint,m) &
* ( int2_grad1_u12_ao_t(ipoint,1,l,j) * int2_grad1_u12_ao_t(ipoint,1,k,i) &
+ int2_grad1_u12_ao_t(ipoint,2,l,j) * int2_grad1_u12_ao_t(ipoint,2,k,i) &
+ int2_grad1_u12_ao_t(ipoint,3,l,j) * int2_grad1_u12_ao_t(ipoint,3,k,i) )
enddo
end subroutine give_integrals_3_body_bi_ort_ao
! ---

2
src/bi_ortho_mos/bi_density.irp.f
View File

@ -10,6 +10,7 @@ BEGIN_PROVIDER [double precision, TCSCF_bi_ort_dm_ao_alpha, (ao_num, ao_num) ]
END_DOC
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
@ -24,6 +25,7 @@ BEGIN_PROVIDER [ double precision, TCSCF_bi_ort_dm_ao_beta, (ao_num, ao_num) ]
END_DOC
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

25
src/hartree_fock/fock_matrix_hf.irp.f
View File

@ -1,12 +1,27 @@
! ---
BEGIN_PROVIDER [ double precision, ao_two_e_integral_alpha, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_two_e_integral_beta , (ao_num, ao_num) ]
use map_module
implicit none
&BEGIN_PROVIDER [ double precision, ao_two_e_integral_beta , (ao_num, ao_num) ]
BEGIN_DOC
! Alpha and Beta Fock matrices in AO basis set
!
! 2-e part of alpha and beta Fock matrices (F^{a} & F^{b}) in AO basis set
!
! F^{a} = h + G^{a}
! F^{b} = h + G^{b}
!
! where :
! F^{a} = J^{a} + J^{b} - K^{a} ==> G_{ij}^{a} = \sum_{k,l} P_{kl} (kl|ij) - P_{kl}^{a} (ki|lj)
! F^{b} = J^{a} + J^{b} - K^{b} ==> G_{ij}^{b} = \sum_{k,l} P_{kl} (kl|ij) - P_{kl}^{b} (ki|lj)
!
! and P_{kl} = P_{kl}^{a} + P_{kl}^{b}
!
END_DOC
use map_module
implicit none
integer :: i,j,k,l,k1,r,s
integer :: i0,j0,k0,l0
integer*8 :: p,q
@ -153,6 +168,8 @@
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_ao_alpha, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_ao_beta, (ao_num, ao_num) ]
implicit none

23
src/hartree_fock/scf.irp.f
View File

@ -68,20 +68,33 @@ subroutine create_guess
endif
end
subroutine run
! ---
subroutine run()
BEGIN_DOC
! Run SCF calculation
! Run SCF calculation
END_DOC
use bitmasks
implicit none
integer :: i_it, i, j, k
mo_label = 'Orthonormalized'
call Roothaan_Hall_SCF
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
call Roothaan_Hall_SCF()
elseif(scf_algorithm .eq. "Simple") then
call Roothaan_Hall_SCF_Simple()
else
print *, ' not implemented yet:', scf_algorithm
endif
call ezfio_set_hartree_fock_energy(SCF_energy)
end

183
src/non_h_ints_mu/debug_integ_jmu_modif.irp.f
View File

@ -17,7 +17,7 @@ program debug_integ_jmu_modif
PROVIDE mu_erf j1b_pen
call test_v_ij_u_cst_mu_j1b()
! call test_v_ij_u_cst_mu_j1b()
! call test_v_ij_erf_rk_cst_mu_j1b()
! call test_x_v_ij_erf_rk_cst_mu_j1b()
! call test_int2_u2_j1b2()
@ -31,6 +31,9 @@ program debug_integ_jmu_modif
! call test_u12_grad1_u12_j1b_grad1_j1b()
! !call test_gradu_squared_u_ij_mu()
!call test_vect_overlap_gauss_r12_ao()
call test_vect_overlap_gauss_r12_ao_with1s()
end
! ---
@ -595,7 +598,183 @@ subroutine test_u12_grad1_u12_j1b_grad1_j1b()
print*, ' normalz = ', normalz
return
end subroutine test_u12_grad1_u12_j1b_grad1_j1b,
end subroutine test_u12_grad1_u12_j1b_grad1_j1b
! ---
subroutine test_vect_overlap_gauss_r12_ao()
implicit none
integer :: i, j, ipoint
double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
double precision :: expo_fit, r(3)
double precision, allocatable :: I_vec(:,:,:), I_ref(:,:,:), int_fit_v(:)
double precision, external :: overlap_gauss_r12_ao
print *, ' test_vect_overlap_gauss_r12_ao ...'
provide mu_erf final_grid_points_transp j1b_pen
expo_fit = expo_gauss_j_mu_x_2(1)
! ---
allocate(int_fit_v(n_points_final_grid))
allocate(I_vec(ao_num,ao_num,n_points_final_grid))
I_vec = 0.d0
do i = 1, ao_num
do j = 1, ao_num
call overlap_gauss_r12_ao_v(final_grid_points_transp, n_points_final_grid, expo_fit, i, j, int_fit_v, n_points_final_grid, n_points_final_grid)
do ipoint = 1, n_points_final_grid
I_vec(j,i,ipoint) = int_fit_v(ipoint)
enddo
enddo
enddo
! ---
allocate(I_ref(ao_num,ao_num,n_points_final_grid))
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = 1, ao_num
I_ref(j,i,ipoint) = overlap_gauss_r12_ao(r, expo_fit, i, j)
enddo
enddo
enddo
! ---
eps_ij = 1d-3
acc_tot = 0.d0
normalz = 0.d0
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
i_exc = I_ref(i,j,ipoint)
i_num = I_vec(i,j,ipoint)
acc_ij = dabs(i_exc - i_num)
!acc_ij = dabs(i_exc - i_num) / dabs(i_exc)
if(acc_ij .gt. eps_ij) then
print *, ' problem in overlap_gauss_r12_ao_v on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
stop
endif
acc_tot += acc_ij
normalz += dabs(i_num)
enddo
enddo
enddo
print*, ' acc_tot = ', acc_tot
print*, ' normalz = ', normalz
return
end subroutine test_vect_overlap_gauss_r12_ao
! ---
subroutine test_vect_overlap_gauss_r12_ao_with1s()
implicit none
integer :: i, j, ipoint
double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
double precision :: expo_fit, r(3), beta, B_center(3)
double precision, allocatable :: I_vec(:,:,:), I_ref(:,:,:), int_fit_v(:)
double precision, external :: overlap_gauss_r12_ao_with1s
print *, ' test_vect_overlap_gauss_r12_ao_with1s ...'
provide mu_erf final_grid_points_transp j1b_pen
expo_fit = expo_gauss_j_mu_x_2(1)
beta = List_all_comb_b3_expo (2)
B_center(1) = List_all_comb_b3_cent(1,2)
B_center(2) = List_all_comb_b3_cent(2,2)
B_center(3) = List_all_comb_b3_cent(3,2)
! ---
allocate(int_fit_v(n_points_final_grid))
allocate(I_vec(ao_num,ao_num,n_points_final_grid))
I_vec = 0.d0
do i = 1, ao_num
do j = 1, ao_num
call overlap_gauss_r12_ao_with1s_v(B_center, beta, final_grid_points_transp, n_points_final_grid, expo_fit, i, j, int_fit_v, n_points_final_grid, n_points_final_grid)
do ipoint = 1, n_points_final_grid
I_vec(j,i,ipoint) = int_fit_v(ipoint)
enddo
enddo
enddo
! ---
allocate(I_ref(ao_num,ao_num,n_points_final_grid))
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = 1, ao_num
I_ref(j,i,ipoint) = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
enddo
enddo
enddo
! ---
eps_ij = 1d-3
acc_tot = 0.d0
normalz = 0.d0
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
i_exc = I_ref(i,j,ipoint)
i_num = I_vec(i,j,ipoint)
acc_ij = dabs(i_exc - i_num)
!acc_ij = dabs(i_exc - i_num) / dabs(i_exc)
if(acc_ij .gt. eps_ij) then
print *, ' problem in overlap_gauss_r12_ao_v on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
stop
endif
acc_tot += acc_ij
normalz += dabs(i_num)
enddo
enddo
enddo
print*, ' acc_tot = ', acc_tot
print*, ' normalz = ', normalz
return
end subroutine test_vect_overlap_gauss_r12_ao

105
src/non_h_ints_mu/new_grad_tc.irp.f
View File

@ -82,12 +82,77 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int1_grad2_u12_ao, (3, ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int1_grad2_u12_ao(:,i,j,ipoint) = \int dr1 [-1 * \grad_r2 J(r1,r2)] \phi_i(r1) \phi_j(r1)
!
! where r1 = r(ipoint)
!
! if J(r1,r2) = u12:
!
! 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)
!
! if J(r1,r2) = u12 x v1 x v2
!
! int1_grad2_u12_ao(:,i,j,ipoint) = v2 x [ 0.5 x \int dr1 [-(r1 - r2) (erf(mu * r12)-1)r_12] v1 \phi_i(r1) \phi_j(r1) ]
! - \grad_2 v2 x [ \int dr1 u12 v1 \phi_i(r1) \phi_j(r1) ]
! = -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,:)
! - v_1b_grad[:,ipoint] * v_ij_u_cst_mu_j1b(i,j,ipoint)
!
!
END_DOC
implicit none
integer :: ipoint, i, j
double precision :: x, y, z, tmp_x, tmp_y, tmp_z, tmp0, tmp1, tmp2
PROVIDE j1b_type
if(j1b_type .eq. 3) then
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
tmp0 = 0.5d0 * v_1b(ipoint)
tmp_x = v_1b_grad(1,ipoint)
tmp_y = v_1b_grad(2,ipoint)
tmp_z = v_1b_grad(3,ipoint)
do j = 1, ao_num
do i = 1, ao_num
tmp1 = tmp0 * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint)
tmp2 = v_ij_u_cst_mu_j1b(i,j,ipoint)
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
enddo
enddo
enddo
else
int1_grad2_u12_ao = -1.d0 * int2_grad1_u12_ao
endif
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) | ij >
! 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)
!
@ -99,11 +164,14 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
integer :: ipoint, i, j, k, l
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, allocatable :: ac_mat(:,:,:,:)
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)
@ -133,12 +201,47 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
enddo
enddo
enddo
! ---
!do ipoint = 1, n_points_final_grid
! weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
! do l = 1, ao_num
! ao_l_r = weight1 * aos_in_r_array_transp (ipoint,l)
! ao_l_dx = weight1 * aos_grad_in_r_array_transp_bis(ipoint,l,1)
! ao_l_dy = weight1 * aos_grad_in_r_array_transp_bis(ipoint,l,2)
! ao_l_dz = weight1 * aos_grad_in_r_array_transp_bis(ipoint,l,3)
! do j = 1, ao_num
! ao_j_r = aos_in_r_array_transp(ipoint,j)
! tmp_x = ao_j_r * ao_l_dx - ao_l_r * aos_grad_in_r_array_transp_bis(ipoint,j,1)
! tmp_y = ao_j_r * ao_l_dy - ao_l_r * aos_grad_in_r_array_transp_bis(ipoint,j,2)
! tmp_z = ao_j_r * ao_l_dz - ao_l_r * aos_grad_in_r_array_transp_bis(ipoint,j,3)
! 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
! ac_mat(k,i,l,j) += contrib_x + contrib_y + contrib_z
! enddo
! enddo
! enddo
! enddo
!enddo
! ---
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

1
src/scf_utils/diagonalize_fock.irp.f
View File

@ -57,7 +57,6 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
do i = elec_beta_num+1, elec_alpha_num
F(i,i) += 0.5d0*level_shift
enddo
do i = elec_alpha_num+1, mo_num
F(i,i) += level_shift
enddo

111
src/scf_utils/diis.irp.f
View File

@ -1,3 +1,5 @@
! ---
BEGIN_PROVIDER [ double precision, threshold_DIIS_nonzero ]
implicit none
BEGIN_DOC
@ -12,6 +14,8 @@ BEGIN_PROVIDER [ double precision, threshold_DIIS_nonzero ]
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_AO, (AO_num, AO_num)]
implicit none
BEGIN_DOC
@ -60,6 +64,8 @@ BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_AO, (AO_num, AO_num)]
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_MO, (mo_num, mo_num)]
implicit none
begin_doc
@ -69,6 +75,7 @@ BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_MO, (mo_num, mo_num)]
FPS_SPF_Matrix_MO, size(FPS_SPF_Matrix_MO,1))
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, eigenvalues_Fock_matrix_AO, (AO_num) ]
&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_AO, (AO_num,AO_num) ]
@ -137,3 +144,107 @@ END_PROVIDER
END_PROVIDER
! ---
!BEGIN_PROVIDER [double precision, error_diis_Fmo, (ao_num, ao_num)]
!
! BEGIN_DOC
! !
! ! error_diis_Fmo = (S x C) x [F_mo x \eta_occ - \eta_occ x F_mo] x (S x C).T
! !
! ! \eta_occ is the matrix of occupation : \eta_occ = \eta_occ(alpha) + \eta_occ(beta)
! !
! END_DOC
!
! implicit none
! integer :: i, j
! double precision, allocatable :: tmp(:,:)
!
! provide Fock_matrix_mo
!
! allocate(tmp(mo_num,mo_num))
! tmp = 0.d0
!
! ! F_mo x \eta_occ(alpha) - \eta_occ x F_mo(alpha)
! do j = 1, elec_alpha_num
! do i = elec_alpha_num + 1, mo_num
! tmp(i,j) = Fock_matrix_mo(i,j)
! enddo
! enddo
! do j = elec_alpha_num + 1, mo_num
! do i = 1, elec_alpha_num
! tmp(i,j) = -Fock_matrix_mo(i,j)
! enddo
! enddo
!
! ! F_mo x \eta_occ(beta) - \eta_occ x F_mo(beta)
! do j = 1, elec_beta_num
! do i = elec_beta_num + 1, mo_num
! tmp(i,j) += Fock_matrix_mo(i,j)
! enddo
! enddo
! do j = elec_beta_num + 1, mo_num
! do i = 1, elec_beta_num
! tmp(i,j) -= Fock_matrix_mo(i,j)
! enddo
! enddo
!
! call mo_to_ao(tmp, size(tmp, 1), error_diis_Fmo, size(error_diis_Fmo, 1))
!
! deallocate(tmp)
!
!END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, error_diis_Fmo, (mo_num, mo_num)]
BEGIN_DOC
!
! error_diis_Fmo = [F_mo x \eta_occ - \eta_occ x F_mo]
!
! \eta_occ is the matrix of occupation : \eta_occ = \eta_occ(alpha) + \eta_occ(beta)
!
END_DOC
implicit none
integer :: i, j
double precision, allocatable :: tmp(:,:)
provide Fock_matrix_mo
error_diis_Fmo = 0.d0
! F_mo x \eta_occ(alpha) - \eta_occ x F_mo(alpha)
do j = 1, elec_alpha_num
do i = elec_alpha_num + 1, mo_num
error_diis_Fmo(i,j) += Fock_matrix_mo(i,j)
enddo
enddo
do j = elec_alpha_num + 1, mo_num
do i = 1, elec_alpha_num
error_diis_Fmo(i,j) -= Fock_matrix_mo(i,j)
enddo
enddo
! F_mo x \eta_occ(beta) - \eta_occ x F_mo(beta)
do j = 1, elec_beta_num
do i = elec_beta_num + 1, mo_num
error_diis_Fmo(i,j) += Fock_matrix_mo(i,j)
enddo
enddo
do j = elec_beta_num + 1, mo_num
do i = 1, elec_beta_num
error_diis_Fmo(i,j) -= Fock_matrix_mo(i,j)
enddo
enddo
!allocate(tmp(ao_num,ao_num))
!call mo_to_ao(error_diis_Fmo, size(error_diis_Fmo, 1), tmp, size(tmp, 1))
!call ao_to_mo(tmp, size(tmp, 1), error_diis_Fmo, size(error_diis_Fmo, 1))
!deallocate(tmp)
END_PROVIDER
! ---

308
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@ -0,0 +1,308 @@
! ---
subroutine Roothaan_Hall_SCF_MO()
BEGIN_DOC
!
! Roothaan-Hall algorithm for SCF Hartree-Fock calculation
!
END_DOC
implicit none
double precision :: energy_SCF, energy_SCF_previous, Delta_energy_SCF
double precision :: max_error_DIIS
double precision, allocatable :: Fock_matrix_DIIS(:,:,:), error_matrix_DIIS(:,:,:)
integer :: iteration_SCF, dim_DIIS, index_dim_DIIS
integer :: i, j
double precision :: level_shift_save
double precision, allocatable :: mo_coef_save(:,:)
logical, external :: qp_stop
PROVIDE ao_md5 mo_occ level_shift
allocate( mo_coef_save(ao_num,mo_num) &
, Fock_matrix_DIIS (mo_num,mo_num,max_dim_DIIS) &
, error_matrix_DIIS(mo_num,mo_num,max_dim_DIIS) )
Fock_matrix_DIIS = 0.d0
error_matrix_DIIS = 0.d0
mo_coef_save = 0.d0
call write_time(6)
print*,'energy of the guess = ',SCF_energy
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
' N ', 'energy ', 'energy diff ', 'DIIS error ', 'Level shift '
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
! Initialize energies and density matrices
energy_SCF_previous = SCF_energy
Delta_energy_SCF = 1.d0
iteration_SCF = 0
dim_DIIS = 0
max_error_DIIS = 1.d0
!
! Start of main SCF loop
!
PROVIDE Fock_matrix_mo error_diis_Fmo
do while ( &
( (max_error_DIIS > threshold_DIIS_nonzero) .or. &
(dabs(Delta_energy_SCF) > thresh_SCF) &
) .and. (iteration_SCF < n_it_SCF_max) )
iteration_SCF += 1
if(frozen_orb_scf) then
call initialize_mo_coef_begin_iteration
endif
dim_DIIS = min(dim_DIIS+1, max_dim_DIIS)
if( (scf_algorithm == 'DIIS_MO').and.(dabs(Delta_energy_SCF) > 1.d-6)) then
!if(scf_algorithm == 'DIIS_MO') then
index_dim_DIIS = mod(dim_DIIS-1, max_dim_DIIS) + 1
do j = 1, mo_num
do i = 1, mo_num
Fock_matrix_DIIS (i,j,index_dim_DIIS) = Fock_matrix_mo(i,j)
error_matrix_DIIS(i,j,index_dim_DIIS) = error_diis_Fmo(i,j)
enddo
enddo
call extrapolate_Fock_matrix_mo(error_matrix_DIIS, Fock_matrix_DIIS, Fock_matrix_mo, size(Fock_matrix_mo, 1), iteration_SCF, dim_DIIS)
do i = 1, mo_num
Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
enddo
TOUCH Fock_matrix_mo fock_matrix_diag_mo
endif
mo_coef = eigenvectors_Fock_matrix_mo
if(frozen_orb_scf) then
call reorder_core_orb
call initialize_mo_coef_begin_iteration
endif
TOUCH mo_coef
max_error_DIIS = maxval(Abs(error_diis_Fmo))
energy_SCF = SCF_energy
Delta_energy_SCF = energy_SCF - energy_SCF_previous
if( (SCF_algorithm == 'DIIS_MO') .and. (Delta_energy_SCF > 0.d0) ) then
Fock_matrix_MO(1:mo_num,1:mo_num) = Fock_matrix_DIIS(1:mo_num,1:mo_num,index_dim_DIIS)
do i = 1, mo_num
Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
enddo
TOUCH Fock_matrix_mo fock_matrix_diag_mo
mo_coef = eigenvectors_Fock_matrix_mo
max_error_DIIS = maxval(Abs(error_diis_Fmo))
energy_SCF = SCF_energy
Delta_energy_SCF = energy_SCF - energy_SCF_previous
endif
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(1:ao_num,1:mo_num)
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
dim_DIIS=0
enddo
level_shift = level_shift * 0.5d0
SOFT_TOUCH level_shift
energy_SCF_previous = energy_SCF
! 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)') &
iteration_SCF, energy_SCF, Delta_energy_SCF, max_error_DIIS, level_shift, dim_DIIS
if(Delta_energy_SCF < 0.d0) then
call save_mos
endif
if(qp_stop()) exit
enddo
!
! End of Main SCF loop
!
if(iteration_SCF < n_it_SCF_max) then
mo_label = 'Canonical'
endif
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
write(6,*)
if(.not.frozen_orb_scf)then
call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo, size(Fock_matrix_mo, 1), size(Fock_matrix_mo, 2), mo_label, 1, .true.)
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef, 1), 1.d-10)
call orthonormalize_mos
call save_mos
endif
call write_double(6, energy_SCF, 'SCF energy')
call write_time(6)
end
! ---
subroutine extrapolate_Fock_matrix_mo(error_matrix_DIIS, Fock_matrix_DIIS, Fock_matrix_MO_, size_Fock_matrix_MO, iteration_SCF, dim_DIIS)
BEGIN_DOC
! Compute the extrapolated Fock matrix using the DIIS procedure
END_DOC
implicit none
integer,intent(inout) :: dim_DIIS
double precision,intent(in) :: Fock_matrix_DIIS(mo_num,mo_num,dim_DIIS), error_matrix_DIIS(mo_num,mo_num,dim_DIIS)
integer,intent(in) :: iteration_SCF, size_Fock_matrix_MO
double precision,intent(inout):: Fock_matrix_MO_(size_Fock_matrix_MO,mo_num)
double precision,allocatable :: B_matrix_DIIS(:,:),X_vector_DIIS(:)
double precision,allocatable :: C_vector_DIIS(:)
double precision,allocatable :: scratch(:,:)
integer :: i,j,k,l,i_DIIS,j_DIIS
double precision :: rcond, ferr, berr
integer, allocatable :: iwork(:)
integer :: lwork
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(mo_num,mo_num) &
)
! Compute the matrices B and X
B_matrix_DIIS(:,:) = 0.d0
do j = 1, dim_DIIS
j_DIIS = min(dim_DIIS, mod(iteration_SCF-j, max_dim_DIIS) + 1)
do i = 1, dim_DIIS
i_DIIS = min(dim_DIIS, mod(iteration_SCF-i, max_dim_DIIS) + 1)
! Compute product of two errors vectors
do l = 1, mo_num
do k = 1, mo_num
B_matrix_DIIS(i,j) = B_matrix_DIIS(i,j) + error_matrix_DIIS(k,l,i_DIIS) * error_matrix_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
double precision :: anorm
integer :: info
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_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 DIIS_MO'
endif
! Compute extrapolated Fock matrix
!$OMP PARALLEL DO PRIVATE(i,j,k) DEFAULT(SHARED) if (mo_num > 200)
do j = 1, mo_num
do i = 1, mo_num
Fock_matrix_MO_(i,j) = 0.d0
enddo
do k = 1, dim_DIIS
if(dabs(X_vector_DIIS(k)) < 1.d-10) cycle
do i = 1, mo_num
! FPE here
Fock_matrix_MO_(i,j) = Fock_matrix_MO_(i,j) + X_vector_DIIS(k) * Fock_matrix_DIIS(i,j,dim_DIIS-k+1)
enddo
enddo
enddo
!$OMP END PARALLEL DO
end

196
src/scf_utils/rh_scf_modif.irp.f Normal file
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@ -0,0 +1,196 @@
subroutine Roothaan_Hall_SCF_MODIF
BEGIN_DOC
! Roothaan-Hall algorithm for SCF Hartree-Fock calculation
END_DOC
implicit none
double precision :: energy_SCF,energy_SCF_previous,Delta_energy_SCF
double precision :: max_error_DIIS,max_error_DIIS_alpha,max_error_DIIS_beta
double precision, allocatable :: Fock_matrix_DIIS(:,:,:),error_matrix_DIIS(:,:,:)
integer :: iteration_SCF,dim_DIIS,index_dim_DIIS
integer :: i,j
logical, external :: qp_stop
double precision, allocatable :: mo_coef_save(:,:)
PROVIDE ao_md5 mo_occ level_shift
allocate(mo_coef_save(ao_num,mo_num), &
Fock_matrix_DIIS (ao_num,ao_num,max_dim_DIIS), &
error_matrix_DIIS(ao_num,ao_num,max_dim_DIIS) &
)
Fock_matrix_DIIS = 0.d0
error_matrix_DIIS = 0.d0
mo_coef_save = 0.d0
call write_time(6)
print*,'energy of the guess = ',SCF_energy
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
' N ', 'energy ', 'energy diff ', 'DIIS error ', 'Level shift '
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
! Initialize energies and density matrices
energy_SCF_previous = SCF_energy
Delta_energy_SCF = 1.d0
iteration_SCF = 0
dim_DIIS = 0
max_error_DIIS = 1.d0
!
! Start of main SCF loop
!
PROVIDE FPS_SPF_matrix_AO Fock_matrix_AO
do while ( &
( (max_error_DIIS > threshold_DIIS_nonzero) .or. &
(dabs(Delta_energy_SCF) > thresh_SCF) &
) .and. (iteration_SCF < n_it_SCF_max) )
! Increment cycle number
iteration_SCF += 1
if(frozen_orb_scf)then
call initialize_mo_coef_begin_iteration
endif
! Current size of the DIIS space
dim_DIIS = min(dim_DIIS+1,max_dim_DIIS)
if( (scf_algorithm == 'DIIS_MODIF') .and. (dabs(Delta_energy_SCF) > 1.d-6) ) then
!if(scf_algorithm == 'DIIS_MODIF') then
! Store Fock and error matrices at each iteration
index_dim_DIIS = mod(dim_DIIS-1,max_dim_DIIS)+1
do j=1,ao_num
do i=1,ao_num
Fock_matrix_DIIS (i,j,index_dim_DIIS) = Fock_matrix_AO(i,j)
error_matrix_DIIS(i,j,index_dim_DIIS) = FPS_SPF_matrix_AO(i,j)
enddo
enddo
! Compute the extrapolated Fock matrix
call extrapolate_Fock_matrix( &
error_matrix_DIIS,Fock_matrix_DIIS, &
Fock_matrix_AO,size(Fock_matrix_AO,1), &
iteration_SCF,dim_DIIS &
)
call ao_to_mo(Fock_matrix_AO, size(Fock_matrix_AO, 1), Fock_matrix_MO, size(Fock_matrix_MO, 1))
do i = 1, mo_num
Fock_matrix_diag_MO(i) = Fock_matrix_MO(i,i)
enddo
TOUCH Fock_matrix_MO Fock_matrix_diag_MO
!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
if(frozen_orb_scf)then
call reorder_core_orb
call initialize_mo_coef_begin_iteration
endif
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_MODIF') .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)
call ao_to_mo(Fock_matrix_AO, size(Fock_matrix_AO, 1), Fock_matrix_MO, size(Fock_matrix_MO, 1))
do i = 1, mo_num
Fock_matrix_diag_MO(i) = Fock_matrix_MO(i,i)
enddo
TOUCH Fock_matrix_MO Fock_matrix_diag_MO
!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
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
dim_DIIS=0
enddo
level_shift = level_shift * 0.5d0
SOFT_TOUCH level_shift
energy_SCF_previous = energy_SCF
! 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)') &
iteration_SCF, energy_SCF, Delta_energy_SCF, max_error_DIIS, level_shift, dim_DIIS
if (Delta_energy_SCF < 0.d0) then
call save_mos
endif
if (qp_stop()) exit
enddo
if (iteration_SCF < n_it_SCF_max) then
mo_label = 'Canonical'
endif
!
! End of Main SCF loop
!
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
write(6,*)
if(.not.frozen_orb_scf)then
call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1), &
size(Fock_matrix_mo,2),mo_label,1,.true.)
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
call orthonormalize_mos
call save_mos
endif
call write_double(6, energy_SCF, 'SCF energy')
call write_time(6)
end

130
src/scf_utils/rh_scf_simple.irp.f Normal file
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@ -0,0 +1,130 @@
subroutine Roothaan_Hall_SCF_Simple
BEGIN_DOC
! Roothaan-Hall algorithm for SCF Hartree-Fock calculation
END_DOC
implicit none
integer :: iteration_SCF, dim_DIIS
double precision :: energy_SCF,energy_SCF_previous,Delta_energy_SCF
double precision :: max_error_DIIS
integer :: i,j
logical, external :: qp_stop
double precision, allocatable :: mo_coef_save(:,:)
PROVIDE ao_md5 mo_occ level_shift
allocate(mo_coef_save(ao_num,mo_num))
dim_DIIS = 0
mo_coef_save = 0.d0
call write_time(6)
print*,'energy of the guess = ',SCF_energy
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
' N ', 'energy ', 'energy diff ', 'DIIS error ', 'Level shift '
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
! Initialize energies and density matrices
energy_SCF_previous = SCF_energy
Delta_energy_SCF = 1.d0
iteration_SCF = 0
max_error_DIIS = 1.d0
do while ( &
( (max_error_DIIS > threshold_DIIS_nonzero) .or. &
(dabs(Delta_energy_SCF) > thresh_SCF) &
) .and. (iteration_SCF < n_it_SCF_max) )
iteration_SCF += 1
if(frozen_orb_scf)then
call initialize_mo_coef_begin_iteration
endif
MO_coef = eigenvectors_Fock_matrix_MO
if(frozen_orb_scf)then
call reorder_core_orb
call initialize_mo_coef_begin_iteration
endif
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
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
energy_SCF_previous = energy_SCF
! 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)') &
iteration_SCF, energy_SCF, Delta_energy_SCF, max_error_DIIS, level_shift, dim_DIIS
if(Delta_energy_SCF < 0.d0) then
call save_mos
endif
if(qp_stop()) exit
enddo
if (iteration_SCF < n_it_SCF_max) then
mo_label = 'Canonical'
endif
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
write(6,*)
if(.not.frozen_orb_scf)then
call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1), &
size(Fock_matrix_mo,2),mo_label,1,.true.)
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
call orthonormalize_mos
call save_mos
endif
call write_double(6, energy_SCF, 'SCF energy')
call write_time(6)
end

3
src/scf_utils/roothaan_hall_scf.irp.f
View File

@ -66,7 +66,8 @@ END_DOC
dim_DIIS = min(dim_DIIS+1,max_dim_DIIS)
if ( (scf_algorithm == 'DIIS').and.(dabs(Delta_energy_SCF) > 1.d-6) ) then
if( (scf_algorithm == 'DIIS') .and. (dabs(Delta_energy_SCF) > 1.d-6)) then
!if(scf_algorithm == 'DIIS') then
! Store Fock and error matrices at each iteration
index_dim_DIIS = mod(dim_DIIS-1,max_dim_DIIS)+1

35
src/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.f
View File

@ -14,21 +14,36 @@ program save_bitcpsileft_for_qmcchem
e_ref = 0.d0
iunit = 13
open(unit=iunit,file=trim(ezfio_filename)//'/simulation/e_ref',action='write')
call ezfio_has_fci_energy_pt2(exists)
if(.not.exists) then
call ezfio_has_fci_energy(exists)
open(unit=iunit, file=trim(ezfio_filename)//'/simulation/e_ref', action='write')
call ezfio_has_fci_energy_pt2(exists)
if(.not.exists) then
call ezfio_has_tc_scf_bitc_energy(exists)
if(exists) then
call ezfio_get_tc_scf_bitc_energy(e_ref)
call ezfio_has_fci_energy(exists)
if(.not.exists) then
call ezfio_has_cisd_energy(exists)
if(.not.exists) then
call ezfio_has_tc_scf_bitc_energy(exists)
if(exists) then
call ezfio_get_tc_scf_bitc_energy(e_ref)
endif
else
call ezfio_get_cisd_energy(e_ref)
endif
else
call ezfio_get_fci_energy(e_ref)
endif
else
call ezfio_get_fci_energy_pt2(e_ref)
endif
endif
write(iunit,*) e_ref
write(iunit,*) e_ref
close(iunit)
end

2
src/tc_keywords/EZFIO.cfg
View File

@ -158,7 +158,7 @@ default: 0.
type: character*(32)
doc: Type of TCSCF algorithm used. Possible choices are [Simple | DIIS]
interface: ezfio,provider,ocaml
default: DIIS
default: Simple
[im_thresh_tcscf]
type: Threshold

483
src/tc_scf/fock_3e_bi_ortho_uhf.irp.f Normal file
View File

@ -0,0 +1,483 @@
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
implicit none
integer :: a, b, i, j
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
double precision :: ti, tf
PROVIDE mo_l_coef mo_r_coef
!print *, ' PROVIDING fock_3e_uhf_mo_cs ...'
call wall_time(ti)
fock_3e_uhf_mo_cs = 0.d0
do a = 1, mo_num
do b = 1, mo_num
do j = 1, elec_beta_num
do i = 1, elec_beta_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
fock_3e_uhf_mo_cs(b,a) -= 0.5d0 * ( 4.d0 * I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- 2.d0 * I_bij_aji &
- 2.d0 * I_bij_iaj &
- 2.d0 * I_bij_jia )
enddo
enddo
enddo
enddo
call wall_time(tf)
!print *, ' total Wall time for fock_3e_uhf_mo_cs =', tf - ti
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a, (mo_num, mo_num)]
implicit none
integer :: a, b, i, j, o
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
double precision :: ti, tf
PROVIDE mo_l_coef mo_r_coef
!print *, ' PROVIDING fock_3e_uhf_mo_a ...'
call wall_time(ti)
o = elec_beta_num + 1
fock_3e_uhf_mo_a = fock_3e_uhf_mo_cs
do a = 1, mo_num
do b = 1, mo_num
! ---
do j = o, elec_alpha_num
do i = 1, elec_beta_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
fock_3e_uhf_mo_a(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- I_bij_aji &
- I_bij_iaj &
- 2.d0 * I_bij_jia )
enddo
enddo
! ---
do j = 1, elec_beta_num
do i = o, elec_alpha_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
fock_3e_uhf_mo_a(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- I_bij_aji &
- 2.d0 * I_bij_iaj &
- I_bij_jia )
enddo
enddo
! ---
do j = o, elec_alpha_num
do i = o, elec_alpha_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
fock_3e_uhf_mo_a(b,a) -= 0.5d0 * ( I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- I_bij_aji &
- I_bij_iaj &
- I_bij_jia )
enddo
enddo
! ---
enddo
enddo
call wall_time(tf)
!print *, ' total Wall time for fock_3e_uhf_mo_a =', tf - ti
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b, (mo_num, mo_num)]
implicit none
integer :: a, b, i, j, o
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
double precision :: ti, tf
PROVIDE mo_l_coef mo_r_coef
!print *, ' PROVIDING fock_3e_uhf_mo_b ...'
call wall_time(ti)
o = elec_beta_num + 1
fock_3e_uhf_mo_b = fock_3e_uhf_mo_cs
do a = 1, mo_num
do b = 1, mo_num
! ---
do j = o, elec_alpha_num
do i = 1, elec_beta_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
fock_3e_uhf_mo_b(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
- I_bij_aji &
- I_bij_iaj )
enddo
enddo
! ---
do j = 1, elec_beta_num
do i = o, elec_alpha_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
fock_3e_uhf_mo_b(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
- I_bij_aji &
- I_bij_jia )
enddo
enddo
! ---
do j = o, elec_alpha_num
do i = o, elec_alpha_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
fock_3e_uhf_mo_b(b,a) -= 0.5d0 * ( I_bij_aij &
- I_bij_aji )
enddo
enddo
! ---
enddo
enddo
call wall_time(tf)
!print *, ' total Wall time for fock_3e_uhf_mo_b =', tf - ti
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_a, (ao_num, ao_num)]
BEGIN_DOC
!
! Equations (B6) and (B7)
!
! g <--> gamma
! d <--> delta
! e <--> eta
! k <--> kappa
!
END_DOC
implicit none
integer :: g, d, e, k, mu, nu
double precision :: dm_ge_a, dm_ge_b, dm_ge
double precision :: dm_dk_a, dm_dk_b, dm_dk
double precision :: i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu
double precision :: ti, tf
double precision, allocatable :: f_tmp(:,:)
print *, ' PROVIDING fock_3e_uhf_ao_a ...'
call wall_time(ti)
fock_3e_uhf_ao_a = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk, f_tmp, &
!$OMP i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) &
!$OMP SHARED (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_a)
allocate(f_tmp(ao_num,ao_num))
f_tmp = 0.d0
!$OMP DO
do g = 1, ao_num
do e = 1, ao_num
dm_ge_a = TCSCF_bi_ort_dm_ao_alpha(g,e)
dm_ge_b = TCSCF_bi_ort_dm_ao_beta (g,e)
dm_ge = dm_ge_a + dm_ge_b
do d = 1, ao_num
do k = 1, ao_num
dm_dk_a = TCSCF_bi_ort_dm_ao_alpha(d,k)
dm_dk_b = TCSCF_bi_ort_dm_ao_beta (d,k)
dm_dk = dm_dk_a + dm_dk_b
do mu = 1, ao_num
do nu = 1, ao_num
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, e, k, i_mugd_nuek)
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, k, nu, i_mugd_eknu)
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, nu, e, i_mugd_knue)
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, k, e, i_mugd_nuke)
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, nu, k, i_mugd_enuk)
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, e, nu, i_mugd_kenu)
f_tmp(mu,nu) -= 0.5d0 * ( dm_ge * dm_dk * i_mugd_nuek &
+ dm_ge_a * dm_dk_a * i_mugd_eknu &
+ dm_ge_a * dm_dk_a * i_mugd_knue &
- dm_ge_a * dm_dk * i_mugd_enuk &
- dm_ge * dm_dk_a * i_mugd_kenu &
- dm_ge_a * dm_dk_a * i_mugd_nuke &
- dm_ge_b * dm_dk_b * i_mugd_nuke )
enddo
enddo
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do mu = 1, ao_num
do nu = 1, ao_num
fock_3e_uhf_ao_a(mu,nu) += f_tmp(mu,nu)
enddo
enddo
!$OMP END CRITICAL
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
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_b, (ao_num, ao_num)]
BEGIN_DOC
!
! Equations (B6) and (B7)
!
! g <--> gamma
! d <--> delta
! e <--> eta
! k <--> kappa
!
END_DOC
implicit none
integer :: g, d, e, k, mu, nu
double precision :: dm_ge_a, dm_ge_b, dm_ge
double precision :: dm_dk_a, dm_dk_b, dm_dk
double precision :: i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu
double precision :: ti, tf
double precision, allocatable :: f_tmp(:,:)
print *, ' PROVIDING fock_3e_uhf_ao_b ...'
call wall_time(ti)
fock_3e_uhf_ao_b = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk, f_tmp, &
!$OMP i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) &
!$OMP SHARED (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_b)
allocate(f_tmp(ao_num,ao_num))
f_tmp = 0.d0
!$OMP DO
do g = 1, ao_num
do e = 1, ao_num
dm_ge_a = TCSCF_bi_ort_dm_ao_alpha(g,e)
dm_ge_b = TCSCF_bi_ort_dm_ao_beta (g,e)
dm_ge = dm_ge_a + dm_ge_b
do d = 1, ao_num
do k = 1, ao_num
dm_dk_a = TCSCF_bi_ort_dm_ao_alpha(d,k)
dm_dk_b = TCSCF_bi_ort_dm_ao_beta (d,k)
dm_dk = dm_dk_a + dm_dk_b
do mu = 1, ao_num
do nu = 1, ao_num
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, e, k, i_mugd_nuek)
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, k, nu, i_mugd_eknu)
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, nu, e, i_mugd_knue)
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, k, e, i_mugd_nuke)
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, nu, k, i_mugd_enuk)
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, e, nu, i_mugd_kenu)
f_tmp(mu,nu) -= 0.5d0 * ( dm_ge * dm_dk * i_mugd_nuek &
+ dm_ge_b * dm_dk_b * i_mugd_eknu &
+ dm_ge_b * dm_dk_b * i_mugd_knue &
- dm_ge_b * dm_dk * i_mugd_enuk &
- dm_ge * dm_dk_b * i_mugd_kenu &
- dm_ge_b * dm_dk_b * i_mugd_nuke &
- dm_ge_a * dm_dk_a * i_mugd_nuke )
enddo
enddo
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do mu = 1, ao_num
do nu = 1, ao_num
fock_3e_uhf_ao_b(mu,nu) += f_tmp(mu,nu)
enddo
enddo
!$OMP END CRITICAL
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
END_PROVIDER
! ---

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

@ -31,13 +31,22 @@
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_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_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_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_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)
two_e_tc_non_hermit_integral_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(l,j,k,i)
! rho_a(l,j) * < l k| T | i j>
two_e_tc_non_hermit_integral_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)
! rho_b(l,j) * < l k| T | i j>
! 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)
enddo
@ -84,13 +93,23 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_alpha, (mo_num, mo_num) ]
END_DOC
implicit none
double precision, allocatable :: tmp(:,:)
if(bi_ortho) then
!allocate(tmp(ao_num,ao_num))
!tmp = Fock_matrix_tc_ao_alpha
!if(three_body_h_tc) then
! tmp += fock_3e_uhf_ao_a
!endif
!call ao_to_mo_bi_ortho(tmp, size(tmp, 1), Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1))
!deallocate(tmp)
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_alpha, size(Fock_matrix_tc_ao_alpha, 1) &
, Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1) )
if(three_body_h_tc.and.elec_alpha_num == elec_beta_num) then
Fock_matrix_tc_mo_alpha += fock_a_tot_3e_bi_orth
if(three_body_h_tc) then
!Fock_matrix_tc_mo_alpha += fock_a_tot_3e_bi_orth
Fock_matrix_tc_mo_alpha += fock_3e_uhf_mo_a
endif
else
@ -110,14 +129,23 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_beta, (mo_num,mo_num) ]
END_DOC
implicit none
double precision, allocatable :: tmp(:,:)
if(bi_ortho) then
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
, Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) )
!allocate(tmp(ao_num,ao_num))
!tmp = Fock_matrix_tc_ao_beta
!if(three_body_h_tc) then
! tmp += fock_3e_uhf_ao_b
!endif
!call ao_to_mo_bi_ortho(tmp, size(tmp, 1), Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1))
!deallocate(tmp)
if(three_body_h_tc.and.elec_alpha_num == elec_beta_num) then
Fock_matrix_tc_mo_beta += fock_b_tot_3e_bi_orth
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
, Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) )
if(three_body_h_tc) then
!Fock_matrix_tc_mo_beta += fock_b_tot_3e_bi_orth
Fock_matrix_tc_mo_beta += fock_3e_uhf_mo_b
endif
else

400
src/tc_scf/fock_three_bi_ortho_new_new.irp.f
View File

@ -1,202 +1,286 @@
! ---
BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: contrib_sss, contrib_sos, contrib_soo,contrib
fock_a_tot_3e_bi_orth = 0.d0
do i = 1, mo_num
do a = 1, mo_num
fock_a_tot_3e_bi_orth(a,i) += fock_cs_3e_bi_orth(a,i)
fock_a_tot_3e_bi_orth(a,i) += fock_a_tmp1_bi_ortho(a,i)
fock_a_tot_3e_bi_orth(a,i) += fock_a_tmp2_bi_ortho(a,i)
implicit none
integer :: i, a
PROVIDE mo_l_coef mo_r_coef
fock_a_tot_3e_bi_orth = 0.d0
do i = 1, mo_num
do a = 1, mo_num
fock_a_tot_3e_bi_orth(a,i) += fock_cs_3e_bi_orth (a,i)
fock_a_tot_3e_bi_orth(a,i) += fock_a_tmp1_bi_ortho(a,i)
fock_a_tot_3e_bi_orth(a,i) += fock_a_tmp2_bi_ortho(a,i)
enddo
enddo
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_b_tot_3e_bi_orth, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: contrib_sss, contrib_sos, contrib_soo,contrib
fock_b_tot_3e_bi_orth = 0.d0
do i = 1, mo_num
do a = 1, mo_num
fock_b_tot_3e_bi_orth(a,i) += fock_cs_3e_bi_orth(a,i)
fock_b_tot_3e_bi_orth(a,i) += fock_b_tmp2_bi_ortho(a,i)
fock_b_tot_3e_bi_orth(a,i) += fock_b_tmp1_bi_ortho(a,i)
implicit none
integer :: i, a
PROVIDE mo_l_coef mo_r_coef
fock_b_tot_3e_bi_orth = 0.d0
do i = 1, mo_num
do a = 1, mo_num
fock_b_tot_3e_bi_orth(a,i) += fock_cs_3e_bi_orth (a,i)
fock_b_tot_3e_bi_orth(a,i) += fock_b_tmp2_bi_ortho(a,i)
fock_b_tot_3e_bi_orth(a,i) += fock_b_tmp1_bi_ortho(a,i)
enddo
enddo
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_cs_3e_bi_orth, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: contrib_sss, contrib_sos, contrib_soo, contrib
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
double precision :: new
fock_cs_3e_bi_orth = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_beta_num
do k = 1, elec_beta_num
! call contrib_3e_sss(a,i,j,k,contrib_sss)
! call contrib_3e_soo(a,i,j,k,contrib_soo)
! call contrib_3e_sos(a,i,j,k,contrib_sos)
! contrib = 0.5d0 * (contrib_sss + contrib_soo) + contrib_sos
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
! negative terms :: exchange contrib
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
new = 2.d0 * direct_int + 0.5d0 * (c_3_int + c_minus_3_int - exch_12_int) &
-1.5d0 * exch_13_int - exch_23_int
fock_cs_3e_bi_orth(a,i) += new
implicit none
integer :: i, a, j, k
double precision :: contrib_sss, contrib_sos, contrib_soo, contrib
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
double precision :: new
PROVIDE mo_l_coef mo_r_coef
fock_cs_3e_bi_orth = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_beta_num
do k = 1, elec_beta_num
!!call contrib_3e_sss(a,i,j,k,contrib_sss)
!!call contrib_3e_soo(a,i,j,k,contrib_soo)
!!call contrib_3e_sos(a,i,j,k,contrib_sos)
!!contrib = 0.5d0 * (contrib_sss + contrib_soo) + contrib_sos
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
! negative terms :: exchange contrib
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
new = 2.d0 * direct_int + 0.5d0 * (c_3_int + c_minus_3_int - exch_12_int) -1.5d0 * exch_13_int - exch_23_int
fock_cs_3e_bi_orth(a,i) += new
enddo
enddo
enddo
enddo
enddo
enddo
fock_cs_3e_bi_orth = - fock_cs_3e_bi_orth
fock_cs_3e_bi_orth = - fock_cs_3e_bi_orth
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_a_tmp1_bi_ortho, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: contrib_sss, contrib_sos, contrib_soo, contrib
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
double precision :: new
fock_a_tmp1_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = elec_beta_num + 1, elec_alpha_num
do k = 1, elec_beta_num
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
fock_a_tmp1_bi_ortho(a,i) += 1.5d0 * (direct_int - exch_13_int) &
+ 0.5d0 * (c_3_int + c_minus_3_int - exch_23_int - exch_12_int)
enddo
enddo
implicit none
integer :: i, a, j, k
double precision :: contrib_sss, contrib_sos, contrib_soo, contrib
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
double precision :: new
PROVIDE mo_l_coef mo_r_coef
fock_a_tmp1_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = elec_beta_num + 1, elec_alpha_num
do k = 1, elec_beta_num
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
fock_a_tmp1_bi_ortho(a,i) += 1.5d0 * (direct_int - exch_13_int) + 0.5d0 * (c_3_int + c_minus_3_int - exch_23_int - exch_12_int)
enddo
enddo
enddo
enddo
enddo
fock_a_tmp1_bi_ortho = - fock_a_tmp1_bi_ortho
fock_a_tmp1_bi_ortho = - fock_a_tmp1_bi_ortho
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_a_tmp2_bi_ortho, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: contrib_sss
fock_a_tmp2_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_alpha_num
do k = elec_beta_num+1, elec_alpha_num
call contrib_3e_sss(a,i,j,k,contrib_sss)
fock_a_tmp2_bi_ortho(a,i) += 0.5d0 * contrib_sss
implicit none
integer :: i, a, j, k
double precision :: contrib_sss
PROVIDE mo_l_coef mo_r_coef
fock_a_tmp2_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_alpha_num
do k = elec_beta_num+1, elec_alpha_num
call contrib_3e_sss(a, i, j, k, contrib_sss)
fock_a_tmp2_bi_ortho(a,i) += 0.5d0 * contrib_sss
enddo
enddo
enddo
enddo
enddo
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_b_tmp1_bi_ortho, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int
double precision :: new
fock_b_tmp1_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_beta_num
do k = elec_beta_num+1, elec_alpha_num
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
fock_b_tmp1_bi_ortho(a,i) += 1.5d0 * direct_int - 0.5d0 * exch_23_int - exch_13_int
enddo
enddo
implicit none
integer :: i, a, j, k
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int
double precision :: new
PROVIDE mo_l_coef mo_r_coef
fock_b_tmp1_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_beta_num
do k = elec_beta_num+1, elec_alpha_num
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
fock_b_tmp1_bi_ortho(a,i) += 1.5d0 * direct_int - 0.5d0 * exch_23_int - exch_13_int
enddo
enddo
enddo
enddo
enddo
fock_b_tmp1_bi_ortho = - fock_b_tmp1_bi_ortho
fock_b_tmp1_bi_ortho = - fock_b_tmp1_bi_ortho
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_b_tmp2_bi_ortho, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: contrib_soo
fock_b_tmp2_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = elec_beta_num + 1, elec_alpha_num
do k = 1, elec_alpha_num
call contrib_3e_soo(a,i,j,k,contrib_soo)
fock_b_tmp2_bi_ortho(a,i) += 0.5d0 * contrib_soo
implicit none
integer :: i, a, j, k
double precision :: contrib_soo
PROVIDE mo_l_coef mo_r_coef
fock_b_tmp2_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = elec_beta_num + 1, elec_alpha_num
do k = 1, elec_alpha_num
call contrib_3e_soo(a, i, j, k, contrib_soo)
fock_b_tmp2_bi_ortho(a,i) += 0.5d0 * contrib_soo
enddo
enddo
enddo
enddo
enddo
enddo
END_PROVIDER
subroutine contrib_3e_sss(a,i,j,k,integral)
implicit none
integer, intent(in) :: a,i,j,k
BEGIN_DOC
! returns the pure same spin contribution to F(a,i) from two orbitals j,k
END_DOC
double precision, intent(out) :: integral
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
integral = direct_int + c_3_int + c_minus_3_int
! negative terms :: exchange contrib
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
integral += - exch_13_int - exch_23_int - exch_12_int
integral = -integral
! ---
subroutine contrib_3e_sss(a, i, j, k, integral)
BEGIN_DOC
! returns the pure same spin contribution to F(a,i) from two orbitals j,k
END_DOC
implicit none
integer, intent(in) :: a, i, j, k
double precision, intent(out) :: integral
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
PROVIDE mo_l_coef mo_r_coef
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
integral = direct_int + c_3_int + c_minus_3_int
! negative terms :: exchange contrib
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
integral += - exch_13_int - exch_23_int - exch_12_int
integral = -integral
end
! ---
subroutine contrib_3e_soo(a,i,j,k,integral)
implicit none
integer, intent(in) :: a,i,j,k
BEGIN_DOC
! returns the same spin / opposite spin / opposite spin contribution to F(a,i) from two orbitals j,k
END_DOC
double precision, intent(out) :: integral
double precision :: direct_int, exch_23_int
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)! < a k j | i j k > : E_23
integral = direct_int - exch_23_int
integral = -integral
BEGIN_DOC
! returns the same spin / opposite spin / opposite spin contribution to F(a,i) from two orbitals j,k
END_DOC
implicit none
integer, intent(in) :: a, i, j, k
double precision, intent(out) :: integral
double precision :: direct_int, exch_23_int
PROVIDE mo_l_coef mo_r_coef
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)! < a k j | i j k > : E_23
integral = direct_int - exch_23_int
integral = -integral
end
subroutine contrib_3e_sos(a,i,j,k,integral)
implicit none
integer, intent(in) :: a,i,j,k
BEGIN_DOC
! returns the same spin / opposite spin / same spin contribution to F(a,i) from two orbitals j,k
END_DOC
double precision, intent(out) :: integral
double precision :: direct_int, exch_13_int
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)! < a k j | j k i > : E_13
integral = direct_int - exch_13_int
integral = -integral
! ---
subroutine contrib_3e_sos(a, i, j, k, integral)
BEGIN_DOC
! returns the same spin / opposite spin / same spin contribution to F(a,i) from two orbitals j,k
END_DOC
PROVIDE mo_l_coef mo_r_coef
implicit none
integer, intent(in) :: a, i, j, k
double precision, intent(out) :: integral
double precision :: direct_int, exch_13_int
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)! < a k j | j k i > : E_13
integral = direct_int - exch_13_int
integral = -integral
end
! ---

24
src/tc_scf/rh_tcscf.irp.f
View File

@ -67,10 +67,9 @@ subroutine rh_tcscf()
iteration_TCSCF += 1
if(iteration_TCSCF > n_it_TCSCF_max) then
print *, ' max of TCSCF iterations is reached ', n_it_TCSCF_max
exit
stop
endif
! current size of the DIIS space
dim_DIIS = min(dim_DIIS+1, max_dim_DIIS_TCSCF)
! ---
@ -86,10 +85,7 @@ subroutine rh_tcscf()
enddo
enddo
! Compute the extrapolated Fock matrix
call extrapolate_TC_Fock_matrix( e_DIIS, F_DIIS &
, Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1) &
, iteration_TCSCF, dim_DIIS )
call extrapolate_TC_Fock_matrix(e_DIIS, F_DIIS, Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1), iteration_TCSCF, dim_DIIS)
Fock_matrix_tc_ao_alpha = 0.5d0 * Fock_matrix_tc_ao_tot
Fock_matrix_tc_ao_beta = 0.5d0 * Fock_matrix_tc_ao_tot
@ -100,7 +96,6 @@ subroutine rh_tcscf()
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_beta , size(Fock_matrix_tc_ao_beta , 1) &
, Fock_matrix_tc_mo_beta , size(Fock_matrix_tc_mo_beta , 1) )
TOUCH Fock_matrix_tc_mo_alpha Fock_matrix_tc_mo_beta
endif
! ---
@ -121,9 +116,10 @@ subroutine rh_tcscf()
! ---
do while((dabs(delta_energy_tmp) > 0.1d0) .and. (iteration_TCSCF > 1))
! print *, ' very big step : ', delta_energy_tmp
! print *, ' TC level shift = ', level_shift_TCSCF
do while((delta_gradie_tmp > 1.d-7) .and. (iteration_TCSCF > 1))
!do while((dabs(delta_energy_tmp) > 0.5d0) .and. (iteration_TCSCF > 1))
print *, ' very big or bad step : ', delta_energy_tmp, delta_gradie_tmp
print *, ' TC level shift = ', level_shift_TCSCF
mo_l_coef(1:ao_num,1:mo_num) = mo_l_coef_save(1:ao_num,1:mo_num)
mo_r_coef(1:ao_num,1:mo_num) = mo_r_coef_save(1:ao_num,1:mo_num)
@ -139,7 +135,8 @@ subroutine rh_tcscf()
mo_r_coef(1:ao_num,1:mo_num) = fock_tc_reigvec_ao(1:ao_num,1:mo_num)
TOUCH mo_l_coef mo_r_coef
delta_energy_tmp = TC_HF_energy - energy_TCSCF_previous
delta_energy_tmp = TC_HF_energy - energy_TCSCF_previous
delta_gradie_tmp = grad_non_hermit - gradie_TCSCF_previous
if(level_shift_TCSCF - level_shift_save > 40.d0) then
level_shift_TCSCF = level_shift_save * 4.d0
@ -183,7 +180,7 @@ subroutine rh_tcscf()
print *, ' 1-e TC energy = ', energy_TCSCF_1e
print *, ' 2-e TC energy = ', energy_TCSCF_2e
print *, ' 3-e TC energy = ', energy_TCSCF_3e
print *, ' |delta TC energy| = ', delta_energy_TCSCF
print *, ' |delta TC energy| = ', dabs(delta_energy_TCSCF)
print *, ' TC gradient = ', gradie_TCSCF
print *, ' delta TC gradient = ', delta_gradie_TCSCF
print *, ' max TC DIIS error = ', max_error_DIIS_TCSCF
@ -199,6 +196,9 @@ subroutine rh_tcscf()
! ---
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)

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

@ -21,8 +21,11 @@ program tc_scf
PROVIDE tcscf_algorithm
if(tcscf_algorithm == 'DIIS') then
call rh_tcscf()
else
elseif(tcscf_algorithm == 'Simple') then
call simple_tcscf()
else
print *, ' not implemented yet', tcscf_algorithm
stop
endif
call minimize_tc_orb_angles()
@ -127,7 +130,7 @@ subroutine simple_tcscf()
it += 1
if(it > n_it_tcscf_max) then
print *, ' max of TCSCF iterations is reached ', n_it_TCSCF_max
exit
stop
endif
@ -142,8 +145,10 @@ subroutine simple_tcscf()
endif
e_delta = dabs(TC_HF_energy - e_save)
print *, ' delta E = ', e_delta
print *, ' gradient = ', grad_non_hermit
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
@ -165,6 +170,8 @@ subroutine simple_tcscf()
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 *, ''
@ -190,7 +197,7 @@ subroutine simple_tcscf()
endif
print*,'Energy converged !'
print *, ' TCSCF Simple converged !'
call print_energy_and_mos()
deallocate(rho_old, rho_new)
@ -199,3 +206,64 @@ 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()

166
src/tc_scf/test_int.irp.f
View File

@ -6,7 +6,7 @@ program test_ints
implicit none
print *, 'starting ...'
print *, ' starting test_ints ...'
my_grid_becke = .True.
my_n_pt_r_grid = 30
@ -14,6 +14,7 @@ program test_ints
! my_n_pt_r_grid = 15 ! 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
my_extra_grid_becke = .True.
my_n_pt_r_extra_grid = 30
my_n_pt_a_extra_grid = 50 ! small extra_grid for quick debug
@ -44,8 +45,13 @@ program test_ints
! call test_tc_scf
call test_int_gauss
!call test_fock_3e_uhf_ao()
call test_fock_3e_uhf_mo()
end
! ---
subroutine test_tc_scf
implicit none
integer :: i
@ -70,6 +76,8 @@ subroutine test_ao_tc_int_chemist
! provide tc_grad_and_lapl_ao_test
end
! ---
subroutine routine_test_j1b
implicit none
integer :: i,icount,j
@ -332,13 +340,13 @@ subroutine routine_int2_grad1u2_grad2u2_j1b2
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
double precision, allocatable :: ints(:,:,:)
allocate(ints(ao_num, ao_num, n_points_final_grid))
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num
read(33,*)ints(j,i,ipoint)
enddo
enddo
enddo
! do ipoint = 1, n_points_final_grid
! do i = 1, ao_num
! do j = 1, ao_num
! read(33,*)ints(j,i,ipoint)
! enddo
! enddo
! enddo
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
@ -563,10 +571,147 @@ subroutine routine_v_ij_u_cst_mu_j1b
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
end
! ---
subroutine test_fock_3e_uhf_ao()
implicit none
integer :: i, j
double precision :: diff_tot, diff_ij, thr_ih, norm
double precision, allocatable :: fock_3e_uhf_ao_a_mo(:,:), fock_3e_uhf_ao_b_mo(:,:)
thr_ih = 1d-7
PROVIDE fock_a_tot_3e_bi_orth fock_b_tot_3e_bi_orth
PROVIDE fock_3e_uhf_ao_a fock_3e_uhf_ao_b
! ---
allocate(fock_3e_uhf_ao_a_mo(mo_num,mo_num))
call ao_to_mo_bi_ortho( fock_3e_uhf_ao_a , size(fock_3e_uhf_ao_a , 1) &
, fock_3e_uhf_ao_a_mo, size(fock_3e_uhf_ao_a_mo, 1) )
norm = 0.d0
diff_tot = 0.d0
do i = 1, mo_num
do j = 1, mo_num
diff_ij = dabs(fock_3e_uhf_ao_a_mo(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_ao_a_mo (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 *, ' '
deallocate(fock_3e_uhf_ao_a_mo)
! ---
allocate(fock_3e_uhf_ao_b_mo(mo_num,mo_num))
call ao_to_mo_bi_ortho( fock_3e_uhf_ao_b , size(fock_3e_uhf_ao_b , 1) &
, fock_3e_uhf_ao_b_mo, size(fock_3e_uhf_ao_b_mo, 1) )
norm = 0.d0
diff_tot = 0.d0
do i = 1, mo_num
do j = 1, mo_num
diff_ij = dabs(fock_3e_uhf_ao_b_mo(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_ao_b_mo (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 *, ' '
deallocate(fock_3e_uhf_ao_b_mo)
! ---
end subroutine test_fock_3e_uhf_ao()
! ---
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()
! ---
subroutine test_total_grad_lapl
implicit none
integer :: i,j,ipoint,k,l
@ -702,3 +847,4 @@ subroutine test_int_gauss
end

151
src/utils/integration.irp.f
View File

@ -48,7 +48,7 @@ end
! TODO remove dim
subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,beta,a,b,A_center,B_center,dim)
subroutine give_explicit_poly_and_gaussian(P_new, P_center, p, fact_k, iorder, alpha, beta, a, b, A_center, B_center, dim)
BEGIN_DOC
! Transforms the product of
@ -65,19 +65,19 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
implicit none
include 'constants.include.F'
integer, intent(in) :: dim
integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1)
double precision, intent(in) :: alpha, beta ! exponents
double precision, intent(in) :: A_center(3) ! A center
double precision, intent(in) :: B_center (3) ! B center
double precision, intent(out) :: P_center(3) ! new center
double precision, intent(out) :: p ! new exponent
double precision, intent(out) :: fact_k ! constant factor
double precision, intent(out) :: P_new(0:max_dim,3)! polynomial
integer, intent(out) :: iorder(3) ! i_order(i) = order of the polynomials
integer, intent(in) :: dim
integer, intent(in) :: a(3), b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1)
double precision, intent(in) :: alpha, beta ! exponents
double precision, intent(in) :: A_center(3) ! A center
double precision, intent(in) :: B_center (3) ! B center
integer, intent(out) :: iorder(3) ! i_order(i) = order of the polynomials
double precision, intent(out) :: P_center(3) ! new center
double precision, intent(out) :: p ! new exponent
double precision, intent(out) :: fact_k ! constant factor
double precision, intent(out) :: P_new(0:max_dim,3)! polynomial
double precision :: P_a(0:max_dim,3), P_b(0:max_dim,3)
integer :: n_new,i,j
integer :: n_new, i, j
double precision :: P_a(0:max_dim,3), P_b(0:max_dim,3)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: P_a, P_b
iorder(1) = 0
@ -87,46 +87,46 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
P_new(0,2) = 0.d0
P_new(0,3) = 0.d0
!DIR$ FORCEINLINE
call gaussian_product(alpha,A_center,beta,B_center,fact_k,p,P_center)
if (fact_k < thresh) then
call gaussian_product(alpha, A_center, beta, B_center, fact_k, p, P_center)
if(fact_k < thresh) then
! IF fact_k is too smal then:
! returns a "s" function centered in zero
! with an inifinite exponent and a zero polynom coef
P_center = 0.d0
p = 1.d+15
fact_k = 0.d0
p = 1.d+15
fact_k = 0.d0
return
endif
!DIR$ FORCEINLINE
call recentered_poly2(P_a(0,1),A_center(1),P_center(1),a(1),P_b(0,1),B_center(1),P_center(1),b(1))
call recentered_poly2(P_a(0,1), A_center(1), P_center(1), a(1), P_b(0,1), B_center(1), P_center(1), b(1))
iorder(1) = a(1) + b(1)
do i=0,iorder(1)
do i = 0, iorder(1)
P_new(i,1) = 0.d0
enddo
n_new=0
n_new = 0
!DIR$ FORCEINLINE
call multiply_poly(P_a(0,1),a(1),P_b(0,1),b(1),P_new(0,1),n_new)
call multiply_poly(P_a(0,1), a(1), P_b(0,1), b(1), P_new(0,1), n_new)
!DIR$ FORCEINLINE
call recentered_poly2(P_a(0,2),A_center(2),P_center(2),a(2),P_b(0,2),B_center(2),P_center(2),b(2))
call recentered_poly2(P_a(0,2), A_center(2), P_center(2), a(2), P_b(0,2), B_center(2), P_center(2), b(2))
iorder(2) = a(2) + b(2)
do i=0,iorder(2)
do i = 0, iorder(2)
P_new(i,2) = 0.d0
enddo
n_new=0
n_new = 0
!DIR$ FORCEINLINE
call multiply_poly(P_a(0,2),a(2),P_b(0,2),b(2),P_new(0,2),n_new)
call multiply_poly(P_a(0,2), a(2), P_b(0,2), b(2), P_new(0,2), n_new)
!DIR$ FORCEINLINE
call recentered_poly2(P_a(0,3),A_center(3),P_center(3),a(3),P_b(0,3),B_center(3),P_center(3),b(3))
call recentered_poly2(P_a(0,3), A_center(3), P_center(3), a(3), P_b(0,3), B_center(3), P_center(3), b(3))
iorder(3) = a(3) + b(3)
do i=0,iorder(3)
do i = 0, iorder(3)
P_new(i,3) = 0.d0
enddo
n_new=0
n_new = 0
!DIR$ FORCEINLINE
call multiply_poly(P_a(0,3),a(3),P_b(0,3),b(3),P_new(0,3),n_new)
call multiply_poly(P_a(0,3), a(3), P_b(0,3), b(3), P_new(0,3), n_new)
end
@ -167,26 +167,33 @@ subroutine give_explicit_poly_and_gaussian_v(P_new, ldp, P_center, p, fact_k, io
call gaussian_product_v(alpha, A_center, LD_A, beta, B_center, fact_k, p, P_center, n_points)
if ( ior(ior(b(1),b(2)),b(3)) == 0 ) then ! b == (0,0,0)
lda = maxval(a)
ldb = 0
allocate(P_a(n_points,0:lda,3), P_b(n_points,0:0,3))
call recentered_poly2_v0(P_a, lda, A_center, LD_A, P_center, a, P_b, B_center, P_center, n_points)
if(ior(ior(b(1), b(2)), b(3)) == 0) then ! b == (0,0,0)
iorder(1:3) = a(1:3)
lda = maxval(a)
allocate(P_a(n_points,0:lda,3))
!ldb = 0
!allocate(P_b(n_points,0:0,3))
!call recentered_poly2_v0(P_a, lda, A_center, LD_A, P_center, a, P_b, B_center, P_center, n_points)
call recentered_poly2_v0(P_a, lda, A_center, LD_A, P_center, a, n_points)
do ipoint = 1, n_points
do xyz = 1, 3
P_new(ipoint,0,xyz) = P_a(ipoint,0,xyz) * P_b(ipoint,0,xyz)
!P_new(ipoint,0,xyz) = P_a(ipoint,0,xyz) * P_b(ipoint,0,xyz)
P_new(ipoint,0,xyz) = P_a(ipoint,0,xyz)
do i = 1, a(xyz)
P_new(ipoint,i,xyz) = P_new(ipoint,i,xyz) + P_b(ipoint,0,xyz) * P_a(ipoint,i,xyz)
!P_new(ipoint,i,xyz) = P_new(ipoint,i,xyz) + P_b(ipoint,0,xyz) * P_a(ipoint,i,xyz)
P_new(ipoint,i,xyz) = P_a(ipoint,i,xyz)
enddo
enddo
enddo
return
deallocate(P_a)
!deallocate(P_b)
return
endif
lda = maxval(a)
@ -198,20 +205,27 @@ subroutine give_explicit_poly_and_gaussian_v(P_new, ldp, P_center, p, fact_k, io
iorder(1:3) = a(1:3) + b(1:3)
do xyz = 1, 3
if (b(xyz) == 0) then
if(b(xyz) == 0) then
do ipoint = 1, n_points
P_new(ipoint,0,xyz) = P_a(ipoint,0,xyz) * P_b(ipoint,0,xyz)
!P_new(ipoint,0,xyz) = P_a(ipoint,0,xyz) * P_b(ipoint,0,xyz)
P_new(ipoint,0,xyz) = P_a(ipoint,0,xyz)
do i = 1, a(xyz)
P_new(ipoint,i,xyz) = P_new(ipoint,i,xyz) + P_b(ipoint,0,xyz) * P_a(ipoint,i,xyz)
!P_new(ipoint,i,xyz) = P_new(ipoint,i,xyz) + P_b(ipoint,0,xyz) * P_a(ipoint,i,xyz)
P_new(ipoint,i,xyz) = P_a(ipoint,i,xyz)
enddo
enddo
else
do i = 0, iorder(xyz)
do ipoint = 1, n_points
P_new(ipoint,i,xyz) = 0.d0
enddo
enddo
call multiply_poly_v(P_a(1,0,xyz), a(xyz), P_b(1,0,xyz), b(xyz), P_new(1,0,xyz), ldp, n_points)
endif
enddo
@ -720,45 +734,57 @@ end subroutine recentered_poly2_v
! ---
subroutine recentered_poly2_v0(P_new, lda, x_A, LD_xA, x_P, a, P_new2, x_B, x_Q, n_points)
!subroutine recentered_poly2_v0(P_new, lda, x_A, LD_xA, x_P, a, P_new2, x_B, x_Q, n_points)
subroutine recentered_poly2_v0(P_new, lda, x_A, LD_xA, x_P, a, n_points)
BEGIN_DOC
!
! Recenter two polynomials. Special case for b=(0,0,0)
!
! (x - A)^a (x - B)^0 = (x - P + P - A)^a (x - Q + Q - B)^0
! = (x - P + P - A)^a
!
END_DOC
implicit none
integer, intent(in) :: a(3), n_points, lda, LD_xA
double precision, intent(in) :: x_A(LD_xA,3)
double precision, intent(in) :: x_B(3)
double precision, intent(in) :: x_P(n_points,3), x_Q(n_points,3)
double precision, intent(out) :: P_new(n_points,0:lda,3), P_new2(n_points,3)
double precision, intent(in) :: x_A(LD_xA,3), x_P(n_points,3)
!double precision, intent(in) :: x_B(3), x_Q(n_points,3)
double precision, intent(out) :: P_new(n_points,0:lda,3)
!double precision, intent(out) :: P_new2(n_points,3)
integer :: i, j, k, l, xyz, ipoint, maxab(3)
double precision :: fa
double precision, allocatable :: pows_a(:,:), pows_b(:,:)
double precision, allocatable :: pows_a(:,:)
!double precision, allocatable :: pows_b(:,:)
double precision :: binom_func
maxab(1:3) = max(a(1:3),(/0,0,0/))
maxab(1:3) = max(a(1:3), (/0,0,0/))
allocate( pows_a(n_points,-2:maxval(maxab)+4), pows_b(n_points,-2:maxval(maxab)+4) )
allocate(pows_a(n_points,-2:maxval(maxab)+4))
!allocate(pows_b(n_points,-2:maxval(maxab)+4))
do xyz = 1, 3
if (a(xyz)<0) cycle
do ipoint=1,n_points
if(a(xyz) < 0) cycle
do ipoint = 1, n_points
pows_a(ipoint,0) = 1.d0
pows_a(ipoint,1) = (x_P(ipoint,xyz) - x_A(ipoint,xyz))
pows_b(ipoint,0) = 1.d0
pows_b(ipoint,1) = (x_Q(ipoint,xyz) - x_B(xyz))
!pows_b(ipoint,0) = 1.d0
!pows_b(ipoint,1) = (x_Q(ipoint,xyz) - x_B(xyz))
enddo
do i = 2,maxab(xyz)
do ipoint=1,n_points
pows_a(ipoint,i) = pows_a(ipoint,i-1)*pows_a(ipoint,1)
pows_b(ipoint,i) = pows_b(ipoint,i-1)*pows_b(ipoint,1)
do i = 2, maxab(xyz)
do ipoint = 1, n_points
pows_a(ipoint,i) = pows_a(ipoint,i-1) * pows_a(ipoint,1)
!pows_b(ipoint,i) = pows_b(ipoint,i-1) * pows_b(ipoint,1)
enddo
enddo
do ipoint=1,n_points
do ipoint = 1, n_points
P_new (ipoint,0,xyz) = pows_a(ipoint,a(xyz))
P_new2(ipoint,xyz) = pows_b(ipoint,0)
!P_new2(ipoint,xyz) = pows_b(ipoint,0)
enddo
do i = 1, min(a(xyz), 20)
fa = binom_transp(a(xyz)-i, a(xyz))
@ -775,11 +801,12 @@ subroutine recentered_poly2_v0(P_new, lda, x_A, LD_xA, x_P, a, P_new2, x_B, x_Q,
enddo !xyz
deallocate(pows_a, pows_b)
deallocate(pows_a)
!deallocate(pows_b)
end subroutine recentered_poly2_v0
!--
! ---
subroutine pol_modif_center(A_center, B_center, iorder, A_pol, B_pol)

42
src/utils/one_e_integration.irp.f
View File

@ -31,7 +31,10 @@ double precision function overlap_gaussian_x(A_center,B_center,alpha,beta,power_
overlap_gaussian_x*= fact_p
end
! ---
! TODO
! gaussian_product is called twice: in give_explicit_poly_and_gaussian and here
subroutine overlap_gaussian_xyz(A_center, B_center, alpha, beta, power_A, power_B, overlap_x, overlap_y, overlap_z, overlap, dim)
BEGIN_DOC
@ -45,51 +48,50 @@ subroutine overlap_gaussian_xyz(A_center, B_center, alpha, beta, power_A, power_
include 'constants.include.F'
implicit none
integer,intent(in) :: dim ! dimension maximum for the arrays representing the polynomials
double precision,intent(in) :: A_center(3),B_center(3) ! center of the x1 functions
double precision, intent(in) :: alpha,beta
integer,intent(in) :: power_A(3), power_B(3) ! power of the x1 functions
double precision, intent(out) :: overlap_x,overlap_y,overlap_z,overlap
double precision :: P_new(0:max_dim,3),P_center(3),fact_p,p
double precision :: F_integral_tab(0:max_dim)
integer :: iorder_p(3)
integer :: nmax
double precision :: F_integral
integer, intent(in) :: dim ! dimension maximum for the arrays representing the polynomials
integer, intent(in) :: power_A(3), power_B(3) ! power of the x1 functions
double precision, intent(in) :: A_center(3), B_center(3) ! center of the x1 functions
double precision, intent(in) :: alpha, beta
double precision, intent(out) :: overlap_x, overlap_y, overlap_z, overlap
integer :: i, nmax, iorder_p(3)
double precision :: P_new(0:max_dim,3), P_center(3), fact_p, p
double precision :: F_integral_tab(0:max_dim)
double precision :: F_integral
call give_explicit_poly_and_gaussian(P_new, P_center, p, fact_p, iorder_p, alpha, beta, power_A, power_B, A_center, B_center, dim)
if(fact_p.lt.1d-20)then
if(fact_p .lt. 1d-20) then
overlap_x = 1.d-10
overlap_y = 1.d-10
overlap_z = 1.d-10
overlap = 1.d-10
overlap = 1.d-10
return
endif
nmax = maxval(iorder_p)
do i = 0,nmax
F_integral_tab(i) = F_integral(i,p)
do i = 0, nmax
F_integral_tab(i) = F_integral(i, p)
enddo
overlap_x = P_new(0,1) * F_integral_tab(0)
overlap_y = P_new(0,2) * F_integral_tab(0)
overlap_z = P_new(0,3) * F_integral_tab(0)
integer :: i
do i = 1,iorder_p(1)
overlap_x = overlap_x + P_new(i,1) * F_integral_tab(i)
enddo
call gaussian_product_x(alpha,A_center(1),beta,B_center(1),fact_p,p,P_center(1))
call gaussian_product_x(alpha, A_center(1), beta, B_center(1), fact_p, p, P_center(1))
overlap_x *= fact_p
do i = 1,iorder_p(2)
do i = 1, iorder_p(2)
overlap_y = overlap_y + P_new(i,2) * F_integral_tab(i)
enddo
call gaussian_product_x(alpha,A_center(2),beta,B_center(2),fact_p,p,P_center(2))
call gaussian_product_x(alpha, A_center(2), beta, B_center(2), fact_p, p, P_center(2))
overlap_y *= fact_p
do i = 1,iorder_p(3)
overlap_z = overlap_z + P_new(i,3) * F_integral_tab(i)
enddo
call gaussian_product_x(alpha,A_center(3),beta,B_center(3),fact_p,p,P_center(3))
call gaussian_product_x(alpha, A_center(3), beta, B_center(3), fact_p, p, P_center(3))
overlap_z *= fact_p
overlap = overlap_x * overlap_y * overlap_z
@ -183,7 +185,7 @@ subroutine overlap_gaussian_xyz_v(A_center, B_center, alpha, beta, power_A, powe
double precision :: F_integral
double precision, allocatable :: P_new(:,:,:), P_center(:,:), fact_p(:)
ldp = maxval( power_A(1:3) + power_B(1:3) )
ldp = maxval(power_A(1:3) + power_B(1:3))
allocate(P_new(n_points,0:ldp,3), P_center(n_points,3), fact_p(n_points))