mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-01 13:43:40 +02:00
Merge pull request #234 from eginer/dev
Some checks failed
continuous-integration/drone/push Build is failing
Some checks failed
continuous-integration/drone/push Build is failing
added the possibility of point charges in the Hamiltonian
This commit is contained in:
commit
de3b42551f
@ -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
|
||||
S 20
|
||||
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
|
||||
6 6.171994E+03 -8.900970E-03
|
||||
7 2.406481E+03 -2.579378E-02
|
||||
8 9.972584E+02 -6.623861E-02
|
||||
9 4.339289E+02 -1.445927E-01
|
||||
10 1.962869E+02 -2.440110E-01
|
||||
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
|
||||
18 1.813390E-01 -5.182553E-04
|
||||
19 8.365700E-02 3.731503E-04
|
||||
20 3.626700E-02 -1.193171E-04
|
||||
S 20
|
||||
1 5.430321E+06 9.704682E-07
|
||||
2 8.131665E+05 7.549245E-06
|
||||
3 1.850544E+05 3.968892E-05
|
||||
4 5.241466E+04 1.677200E-04
|
||||
5 1.709868E+04 6.095101E-04
|
||||
6 6.171994E+03 1.978846E-03
|
||||
7 2.406481E+03 5.798049E-03
|
||||
8 9.972584E+02 1.534158E-02
|
||||
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
|
||||
13 1.993278E+01 -3.160129E-01
|
||||
14 9.581891E+00 -4.573162E-01
|
||||
15 4.234516E+00 1.550841E-01
|
||||
16 1.985814E+00 7.202872E-01
|
||||
17 8.670830E-01 3.885122E-01
|
||||
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
|
||||
5 1.709868E+04 -1.231191E-04
|
||||
6 6.171994E+03 -3.992085E-04
|
||||
7 2.406481E+03 -1.171900E-03
|
||||
8 9.972584E+02 -3.096141E-03
|
||||
9 4.339289E+02 -7.171993E-03
|
||||
10 1.962869E+02 -1.356621E-02
|
||||
11 9.104280E+01 -1.643989E-02
|
||||
12 4.138425E+01 4.107628E-03
|
||||
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
|
||||
5 1.709868E+04 -4.615778E-04
|
||||
6 6.171994E+03 -1.601064E-03
|
||||
7 2.406481E+03 -4.330942E-03
|
||||
8 9.972584E+02 -1.265434E-02
|
||||
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
|
||||
4 5.241466E+04 -6.270946E-05
|
||||
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
|
||||
10 1.962869E+02 -2.683147E-02
|
||||
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
|
||||
10 8.094211E+00 -1.688100E-02
|
||||
11 4.046921E+00 -1.794480E-01
|
||||
12 1.967869E+00 -2.095880E-01
|
||||
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
|
||||
|
2
external/qp2-dependencies
vendored
2
external/qp2-dependencies
vendored
@ -1 +1 @@
|
||||
Subproject commit 242151e03d1d6bf042387226431d82d35845686a
|
||||
Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0
|
@ -515,4 +515,3 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
|
@ -106,3 +106,26 @@ interface: ezfio,provider,ocaml
|
||||
default: 1.e-15
|
||||
ezfio_name: threshold_ao
|
||||
|
||||
[n_pts_charge]
|
||||
type: integer
|
||||
doc: Number of point charges to be added to the potential
|
||||
interface: ezfio
|
||||
default: 0
|
||||
|
||||
[pts_charge_z]
|
||||
type: double precision
|
||||
doc: Charge associated to each point charge
|
||||
interface: ezfio
|
||||
size: (ao_one_e_ints.n_pts_charge)
|
||||
|
||||
[pts_charge_coord]
|
||||
type: double precision
|
||||
doc: Coordinate of each point charge.
|
||||
interface: ezfio
|
||||
size: (ao_one_e_ints.n_pts_charge,3)
|
||||
|
||||
[point_charges]
|
||||
type: logical
|
||||
doc: If |true|, point charges (see ao_one_e_ints/write_pt_charges.py) are added to the one-electron potential
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
272
src/ao_one_e_ints/point_charges.irp.f
Normal file
272
src/ao_one_e_ints/point_charges.irp.f
Normal file
@ -0,0 +1,272 @@
|
||||
|
||||
! ---
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, n_pts_charge ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of point charges to be added to the potential
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
if (mpi_master) then
|
||||
|
||||
call ezfio_has_ao_one_e_ints_n_pts_charge(has)
|
||||
if (has) then
|
||||
write(6,'(A)') '.. >>>>> [ IO READ: n_pts_charge ] <<<<< ..'
|
||||
call ezfio_get_ao_one_e_ints_n_pts_charge(n_pts_charge)
|
||||
else
|
||||
print *, 'ao_one_e_ints/n_pts_charge not found in EZFIO file'
|
||||
stop 1
|
||||
endif
|
||||
endif
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( n_pts_charge, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read n_pts_charge with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
call write_time(6)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, pts_charge_z, (n_pts_charge) ]
|
||||
|
||||
BEGIN_DOC
|
||||
! Charge associated to each point charge.
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
logical :: exists
|
||||
|
||||
PROVIDE ezfio_filename
|
||||
|
||||
if (mpi_master) then
|
||||
call ezfio_has_ao_one_e_ints_pts_charge_z(exists)
|
||||
endif
|
||||
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST(pts_charge_z, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read pts_charge_z with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
if (exists) then
|
||||
|
||||
if (mpi_master) then
|
||||
write(6,'(A)') '.. >>>>> [ IO READ: pts_charge_z ] <<<<< ..'
|
||||
call ezfio_get_ao_one_e_ints_pts_charge_z(pts_charge_z)
|
||||
IRP_IF MPI
|
||||
call MPI_BCAST(pts_charge_z, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read pts_charge_z with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
endif
|
||||
|
||||
else
|
||||
|
||||
integer :: i
|
||||
do i = 1, n_pts_charge
|
||||
pts_charge_z(i) = 0.d0
|
||||
enddo
|
||||
|
||||
endif
|
||||
print*,'Point charges '
|
||||
do i = 1, n_pts_charge
|
||||
print*,'i,pts_charge_z(i)',i,pts_charge_z(i)
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, pts_charge_coord, (n_pts_charge,3) ]
|
||||
|
||||
BEGIN_DOC
|
||||
! Coordinates of each point charge.
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
logical :: exists
|
||||
|
||||
PROVIDE ezfio_filename
|
||||
|
||||
if (mpi_master) then
|
||||
call ezfio_has_ao_one_e_ints_pts_charge_coord(exists)
|
||||
endif
|
||||
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST(pts_charge_coord, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read pts_charge_coord with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
if (exists) then
|
||||
|
||||
if (mpi_master) then
|
||||
double precision, allocatable :: buffer(:,:)
|
||||
allocate (buffer(n_pts_charge,3))
|
||||
write(6,'(A)') '.. >>>>> [ IO READ: pts_charge_coord ] <<<<< ..'
|
||||
call ezfio_get_ao_one_e_ints_pts_charge_coord(buffer)
|
||||
integer :: i,j
|
||||
do i=1,3
|
||||
do j=1,n_pts_charge
|
||||
pts_charge_coord(j,i) = buffer(j,i)
|
||||
enddo
|
||||
enddo
|
||||
deallocate(buffer)
|
||||
IRP_IF MPI
|
||||
call MPI_BCAST(pts_charge_coord, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read pts_charge_coord with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
endif
|
||||
|
||||
else
|
||||
|
||||
do i = 1, n_pts_charge
|
||||
pts_charge_coord(i,:) = 0.d0
|
||||
enddo
|
||||
|
||||
endif
|
||||
print*,'Coordinates for the point charges '
|
||||
do i = 1, n_pts_charge
|
||||
write(*,'(I3,X,3(F16.8,X))'),i,pts_charge_coord(i,1:3)
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ao_integrals_pt_chrg, (ao_num,ao_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
! Point charge-electron interaction, in the |AO| basis set.
|
||||
!
|
||||
! :math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle`
|
||||
!
|
||||
! These integrals also contain the pseudopotential integrals.
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: num_A, num_B, power_A(3), power_B(3)
|
||||
integer :: i, j, k, l, n_pt_in, m
|
||||
double precision :: alpha, beta
|
||||
double precision :: A_center(3),B_center(3),C_center(3)
|
||||
double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
|
||||
|
||||
ao_integrals_pt_chrg = 0.d0
|
||||
|
||||
! if (read_ao_integrals_pt_chrg) then
|
||||
!
|
||||
! call ezfio_get_ao_one_e_ints_ao_integrals_pt_chrg(ao_integrals_pt_chrg)
|
||||
! print *, 'AO N-e integrals read from disk'
|
||||
!
|
||||
! else
|
||||
|
||||
! if(use_cosgtos) then
|
||||
! !print *, " use_cosgtos for ao_integrals_pt_chrg ?", use_cosgtos
|
||||
!
|
||||
! do j = 1, ao_num
|
||||
! do i = 1, ao_num
|
||||
! ao_integrals_pt_chrg(i,j) = ao_integrals_pt_chrg_cosgtos(i,j)
|
||||
! enddo
|
||||
! enddo
|
||||
!
|
||||
! else
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
|
||||
!$OMP num_A,num_B,Z,c,c1,n_pt_in) &
|
||||
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,pts_charge_coord,ao_coef_normalized_ordered_transp,nucl_coord,&
|
||||
!$OMP n_pt_max_integrals,ao_integrals_pt_chrg,n_pts_charge,pts_charge_z)
|
||||
|
||||
n_pt_in = n_pt_max_integrals
|
||||
|
||||
!$OMP DO SCHEDULE (dynamic)
|
||||
|
||||
do j = 1, ao_num
|
||||
num_A = ao_nucl(j)
|
||||
power_A(1:3)= ao_power(j,1:3)
|
||||
A_center(1:3) = nucl_coord(num_A,1:3)
|
||||
|
||||
do i = 1, ao_num
|
||||
|
||||
num_B = ao_nucl(i)
|
||||
power_B(1:3)= ao_power(i,1:3)
|
||||
B_center(1:3) = nucl_coord(num_B,1:3)
|
||||
|
||||
do l=1,ao_prim_num(j)
|
||||
alpha = ao_expo_ordered_transp(l,j)
|
||||
|
||||
do m=1,ao_prim_num(i)
|
||||
beta = ao_expo_ordered_transp(m,i)
|
||||
|
||||
double precision :: c, c1
|
||||
c = 0.d0
|
||||
|
||||
do k = 1, n_pts_charge
|
||||
double precision :: Z
|
||||
Z = pts_charge_z(k)
|
||||
|
||||
C_center(1:3) = pts_charge_coord(k,1:3)
|
||||
|
||||
c1 = NAI_pol_mult( A_center, B_center, power_A, power_B &
|
||||
, alpha, beta, C_center, n_pt_in )
|
||||
|
||||
c = c + Z * c1
|
||||
|
||||
enddo
|
||||
ao_integrals_pt_chrg(i,j) = ao_integrals_pt_chrg(i,j) &
|
||||
+ ao_coef_normalized_ordered_transp(l,j) &
|
||||
* ao_coef_normalized_ordered_transp(m,i) * c
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
! endif
|
||||
|
||||
|
||||
! IF(do_pseudo) THEN
|
||||
! ao_integrals_pt_chrg += ao_pseudo_integrals
|
||||
! ENDIF
|
||||
|
||||
! endif
|
||||
|
||||
|
||||
! if (write_ao_integrals_pt_chrg) then
|
||||
! call ezfio_set_ao_one_e_ints_ao_integrals_pt_chrg(ao_integrals_pt_chrg)
|
||||
! print *, 'AO N-e integrals written to disk'
|
||||
! endif
|
||||
|
||||
END_PROVIDER
|
@ -104,6 +104,9 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
|
||||
IF(do_pseudo) THEN
|
||||
ao_integrals_n_e += ao_pseudo_integrals
|
||||
ENDIF
|
||||
IF(point_charges) THEN
|
||||
ao_integrals_n_e += ao_integrals_pt_chrg
|
||||
ENDIF
|
||||
|
||||
endif
|
||||
|
||||
|
79
src/ao_one_e_ints/write_pt_charges.py
Executable file
79
src/ao_one_e_ints/write_pt_charges.py
Executable file
@ -0,0 +1,79 @@
|
||||
#!/usr/bin/env python
|
||||
import os
|
||||
import sys
|
||||
|
||||
# First argument is the EZFIO file
|
||||
# It reads a file EZFIO_point_charges.xyz written in this way:
|
||||
# charge x y z (Angstrom)
|
||||
# for all charges
|
||||
|
||||
|
||||
def zip_in_ezfio(ezfio,tmp):
|
||||
tmpzip=tmp+".gz"
|
||||
cmdzip="gzip -c "+tmp+" > "+tmpzip
|
||||
os.system(cmdzip)
|
||||
os.system("rm "+tmp)
|
||||
cmdmv="mv "+tmpzip+" "+EZFIO+"/ao_one_e_ints/"+tmpzip
|
||||
os.system(cmdmv)
|
||||
|
||||
def mv_in_ezfio(ezfio,tmp):
|
||||
cmdmv="mv "+tmp+" "+EZFIO+"/ao_one_e_ints/"+tmp
|
||||
os.system(cmdmv)
|
||||
|
||||
|
||||
# Getting the EZFIO
|
||||
EZFIO=sys.argv[1]
|
||||
EZFIO=EZFIO.replace("/", "")
|
||||
print(EZFIO)
|
||||
|
||||
# Reading the point charges and convert the Angstrom geometry in Bohr for QP
|
||||
f = open(EZFIO+'_point_charges.xyz','r')
|
||||
lines = f.readlines()
|
||||
convert_angs_to_bohr=1.8897259885789233
|
||||
|
||||
n_charges=0
|
||||
coord_x=[]
|
||||
coord_y=[]
|
||||
coord_z=[]
|
||||
charges=[]
|
||||
for line in lines:
|
||||
data = line.split()
|
||||
if(len(data)>0):
|
||||
n_charges += 1
|
||||
charges.append(str(data[0]))
|
||||
coord_x.append(str(convert_angs_to_bohr*float(data[1])))
|
||||
coord_y.append(str(convert_angs_to_bohr*float(data[2])))
|
||||
coord_z.append(str(convert_angs_to_bohr*float(data[3])))
|
||||
|
||||
# Write the file containing the number of charges and set in EZFIO folder
|
||||
tmp="n_pts_charge"
|
||||
fncharges = open(tmp,'w')
|
||||
fncharges.write(" "+str(n_charges)+'\n')
|
||||
fncharges.close()
|
||||
mv_in_ezfio(EZFIO,tmp)
|
||||
|
||||
# Write the file containing the charges and set in EZFIO folder
|
||||
tmp="pts_charge_z"
|
||||
fcharges = open(tmp,'w')
|
||||
fcharges.write(" 1\n")
|
||||
fcharges.write(" "+str(n_charges)+'\n')
|
||||
for i in range(n_charges):
|
||||
fcharges.write(charges[i]+'\n')
|
||||
fcharges.close()
|
||||
zip_in_ezfio(EZFIO,tmp)
|
||||
|
||||
# Write the file containing the charge coordinates and set in EZFIO folder
|
||||
tmp="pts_charge_coord"
|
||||
fcoord = open(tmp,'w')
|
||||
fcoord.write(" 2\n")
|
||||
fcoord.write(" "+str(n_charges)+' 3\n')
|
||||
#fcoord.write(" "+' 3 '+str(n_charges)+' \n')
|
||||
for i in range(n_charges):
|
||||
fcoord.write(' '+coord_x[i]+'\n')
|
||||
for i in range(n_charges):
|
||||
fcoord.write(' '+coord_y[i]+'\n')
|
||||
for i in range(n_charges):
|
||||
fcoord.write(' '+coord_z[i]+'\n')
|
||||
fcoord.close()
|
||||
zip_in_ezfio(EZFIO,tmp)
|
||||
|
@ -15,6 +15,7 @@ BEGIN_PROVIDER [double precision, TCSCF_bi_ort_dm_ao_alpha, (ao_num, ao_num) ]
|
||||
|
||||
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
|
||||
@ -35,6 +36,7 @@ BEGIN_PROVIDER [ double precision, TCSCF_bi_ort_dm_ao_beta, (ao_num, ao_num) ]
|
||||
|
||||
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
|
||||
|
@ -96,7 +96,6 @@ subroutine filter_not_connected(key1,key2,Nint,sze,idx)
|
||||
idx(0) = l-1
|
||||
end
|
||||
|
||||
|
||||
subroutine filter_connected(key1,key2,Nint,sze,idx)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
164
src/determinants/sparse_mat.irp.f
Normal file
164
src/determinants/sparse_mat.irp.f
Normal file
@ -0,0 +1,164 @@
|
||||
use bitmasks
|
||||
|
||||
subroutine filter_connected_array(key1,key2,ld,Nint,sze,idx)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Filters out the determinants that are not connected by H
|
||||
!
|
||||
! returns the array idx which contains the index of the
|
||||
!
|
||||
! determinants in the array key1 that interact
|
||||
!
|
||||
! via the H operator with key2.
|
||||
!
|
||||
! idx(0) is the number of determinants that interact with key1
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint, ld,sze
|
||||
integer(bit_kind), intent(in) :: key1(Nint,2,ld)
|
||||
integer(bit_kind), intent(in) :: key2(Nint,2)
|
||||
integer, intent(out) :: idx(0:sze)
|
||||
|
||||
integer :: i,j,l
|
||||
integer :: degree_x2
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (sze >= 0)
|
||||
|
||||
l=1
|
||||
|
||||
if (Nint==1) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt( xor( key1(1,1,i), key2(1,1))) &
|
||||
+ popcnt( xor( key1(1,2,i), key2(1,2)))
|
||||
! print*,degree_x2
|
||||
if (degree_x2 > 4) then
|
||||
cycle
|
||||
else
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
|
||||
else if (Nint==2) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(2,1,i), key2(2,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,2,i), key2(2,2)))
|
||||
if (degree_x2 > 4) then
|
||||
cycle
|
||||
else
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
|
||||
else if (Nint==3) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,1,i), key2(2,1))) + &
|
||||
popcnt(xor( key1(2,2,i), key2(2,2))) + &
|
||||
popcnt(xor( key1(3,1,i), key2(3,1))) + &
|
||||
popcnt(xor( key1(3,2,i), key2(3,2)))
|
||||
if (degree_x2 > 4) then
|
||||
cycle
|
||||
else
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
|
||||
else
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = 0
|
||||
!DIR$ LOOP COUNT MIN(4)
|
||||
do j=1,Nint
|
||||
degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +&
|
||||
popcnt(xor( key1(j,2,i), key2(j,2)))
|
||||
if (degree_x2 > 4) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (degree_x2 <= 5) then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
|
||||
endif
|
||||
idx(0) = l-1
|
||||
! print*,'idx(0) = ',idx(0)
|
||||
end
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, n_sparse_mat]
|
||||
&BEGIN_PROVIDER [ integer, n_connected_per_det, (N_det)]
|
||||
&BEGIN_PROVIDER [ integer, n_max_connected_per_det]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! n_sparse_mat = total number of connections in the CI matrix
|
||||
!
|
||||
! n_connected_per_det(i) = number of connected determinants to the determinant psi_det(1,1,i)
|
||||
!
|
||||
! n_max_connected_per_det = maximum number of connected determinants
|
||||
END_DOC
|
||||
integer, allocatable :: idx(:)
|
||||
allocate(idx(0:N_det))
|
||||
integer :: i
|
||||
n_sparse_mat = 0
|
||||
do i = 1, N_det
|
||||
call filter_connected_array(psi_det_sorted,psi_det_sorted(1,1,i),psi_det_size,N_int,N_det,idx)
|
||||
n_connected_per_det(i) = idx(0)
|
||||
n_sparse_mat += idx(0)
|
||||
enddo
|
||||
n_max_connected_per_det = maxval(n_connected_per_det)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), connected_det_per_det, (N_int,2,n_max_connected_per_det,N_det)]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), list_connected_det_per_det, (n_max_connected_per_det,N_det)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! connected_det_per_det(:,:,j,i) = jth connected determinant to the determinant psi_det(:,:,i)
|
||||
!
|
||||
! list_connected_det_per_det(j,i) = index of jth determinant in psi_det which is connected to psi_det(:,:,i)
|
||||
END_DOC
|
||||
integer, allocatable :: idx(:)
|
||||
allocate(idx(0:N_det))
|
||||
integer :: i,j
|
||||
do i = 1, N_det
|
||||
call filter_connected_array(psi_det_sorted,psi_det_sorted(1,1,i),psi_det_size,N_int,N_det,idx)
|
||||
do j = 1, idx(0)
|
||||
connected_det_per_det(1:N_int,1:2,j,i) = psi_det_sorted(1:N_int,1:2,idx(j))
|
||||
list_connected_det_per_det(j,i) = idx(j)
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, sparse_h_mat, (n_max_connected_per_det, N_det)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! sparse matrix format
|
||||
!
|
||||
! sparse_h_mat(j,i) = matrix element between the jth connected determinant and psi_det(:,:,i)
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
double precision :: hij
|
||||
do i = 1, N_det
|
||||
do j = 1, n_connected_per_det(i)
|
||||
call i_H_j(psi_det(1,1,i),connected_det_per_det(1,1,j,i),N_int,hij)
|
||||
sparse_h_mat(j,i) = hij
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
@ -299,6 +299,7 @@ BEGIN_PROVIDER [ double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num, n_points_final_grid) ]
|
||||
|
@ -340,6 +340,7 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
|
||||
do i = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
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
|
||||
|
308
src/scf_utils/rh_scf_mo.irp.f
Normal file
308
src/scf_utils/rh_scf_mo.irp.f
Normal file
@ -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
196
src/scf_utils/rh_scf_modif.irp.f
Normal file
@ -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
|
||||
|
@ -136,36 +136,12 @@ doc: nb of Gaussians used to fit Jastrow fcts
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 20
|
||||
|
||||
[max_dim_diis_tcscf]
|
||||
type: integer
|
||||
doc: Maximum size of the DIIS extrapolation procedure
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 15
|
||||
|
||||
[threshold_diis_tcscf]
|
||||
type: Threshold
|
||||
doc: Threshold on the convergence of the DIIS error vector during a TCSCF calculation. If 0. is chosen, the square root of thresh_tcscf will be used.
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 0.
|
||||
|
||||
[level_shift_tcscf]
|
||||
type: Positive_float
|
||||
doc: Energy shift on the virtual MOs to improve TCSCF convergence
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 0.
|
||||
|
||||
[tcscf_algorithm]
|
||||
type: character*(32)
|
||||
doc: Type of TCSCF algorithm used. Possible choices are [Simple | DIIS]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: Simple
|
||||
|
||||
[im_thresh_tcscf]
|
||||
type: Threshold
|
||||
doc: Thresholds on the Imag part of energy
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 1.e-7
|
||||
|
||||
[test_cycle_tc]
|
||||
type: logical
|
||||
doc: If |true|, the integrals of the three-body jastrow are computed with cycles
|
||||
@ -184,3 +160,27 @@ doc: Threshold to determine if non-diagonal elements of L.T x R are close enouph
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 1.e-6
|
||||
|
||||
[max_dim_diis_tcscf]
|
||||
type: integer
|
||||
doc: Maximum size of the DIIS extrapolation procedure
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 15
|
||||
|
||||
[threshold_diis_tcscf]
|
||||
type: Threshold
|
||||
doc: Threshold on the convergence of the DIIS error vector during a TCSCF calculation. If 0. is chosen, the square root of thresh_tcscf will be used.
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 0.
|
||||
|
||||
[level_shift_tcscf]
|
||||
type: Positive_float
|
||||
doc: Energy shift on the virtual MOs to improve TCSCF convergence
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 0.
|
||||
|
||||
[im_thresh_tcscf]
|
||||
type: Threshold
|
||||
doc: Thresholds on the Imag part of energy
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 1.e-7
|
||||
|
||||
|
@ -41,6 +41,15 @@
|
||||
!! rho_b(l,j) * < l k| T | i j>
|
||||
!two_e_tc_non_hermit_integral_seq_beta (k,i) -= density_b * ao_two_e_tc_tot(k,j,l,i)
|
||||
|
||||
!! rho(l,j) * < k l| T | i j>
|
||||
!two_e_tc_non_hermit_integral_alpha(k,i) += density * ao_two_e_tc_tot(l,j,k,i)
|
||||
!! rho(l,j) * < k l| T | i j>
|
||||
!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_seq_alpha(k,i) += density * ao_two_e_tc_tot(k,i,l,j)
|
||||
! rho(l,j) * < k l| T | i j>
|
||||
|
336
src/tc_scf/rh_tcscf.irp.f
Normal file
336
src/tc_scf/rh_tcscf.irp.f
Normal file
@ -0,0 +1,336 @@
|
||||
! ---
|
||||
|
||||
subroutine rh_tcscf()
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! Roothaan-Hall algorithm for TC-SCF calculation
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
integer :: i, j
|
||||
integer :: iteration_TCSCF, dim_DIIS, index_dim_DIIS
|
||||
double precision :: energy_TCSCF, energy_TCSCF_1e, energy_TCSCF_2e, energy_TCSCF_3e, gradie_TCSCF
|
||||
double precision :: energy_TCSCF_previous, delta_energy_TCSCF
|
||||
double precision :: gradie_TCSCF_previous, delta_gradie_TCSCF
|
||||
double precision :: max_error_DIIS_TCSCF
|
||||
double precision :: level_shift_save
|
||||
double precision :: delta_energy_tmp, delta_gradie_tmp
|
||||
double precision, allocatable :: F_DIIS(:,:,:), e_DIIS(:,:,:)
|
||||
double precision, allocatable :: mo_r_coef_save(:,:), mo_l_coef_save(:,:)
|
||||
|
||||
logical, external :: qp_stop
|
||||
|
||||
|
||||
!PROVIDE ao_md5 mo_occ
|
||||
PROVIDE level_shift_TCSCF
|
||||
|
||||
allocate( mo_r_coef_save(ao_num,mo_num), mo_l_coef_save(ao_num,mo_num) &
|
||||
, F_DIIS(ao_num,ao_num,max_dim_DIIS_TCSCF), e_DIIS(ao_num,ao_num,max_dim_DIIS_TCSCF) )
|
||||
|
||||
F_DIIS = 0.d0
|
||||
e_DIIS = 0.d0
|
||||
mo_l_coef_save = 0.d0
|
||||
mo_r_coef_save = 0.d0
|
||||
|
||||
call write_time(6)
|
||||
|
||||
! ---
|
||||
! Initialize energies and density matrices
|
||||
|
||||
energy_TCSCF_previous = TC_HF_energy
|
||||
energy_TCSCF_1e = TC_HF_one_e_energy
|
||||
energy_TCSCF_2e = TC_HF_two_e_energy
|
||||
energy_TCSCF_3e = 0.d0
|
||||
if(three_body_h_tc) then
|
||||
energy_TCSCF_3e = diag_three_elem_hf
|
||||
endif
|
||||
gradie_TCSCF_previous = grad_non_hermit
|
||||
delta_energy_TCSCF = 1.d0
|
||||
delta_gradie_TCSCF = 1.d0
|
||||
iteration_TCSCF = 0
|
||||
dim_DIIS = 0
|
||||
max_error_DIIS_TCSCF = 1.d0
|
||||
|
||||
! ---
|
||||
|
||||
! Start of main SCF loop
|
||||
|
||||
PROVIDE FQS_SQF_ao Fock_matrix_tc_ao_tot
|
||||
|
||||
do while( (max_error_DIIS_TCSCF > threshold_DIIS_nonzero_TCSCF) .or. &
|
||||
!(dabs(delta_energy_TCSCF) > thresh_TCSCF) .or. &
|
||||
(dabs(gradie_TCSCF_previous) > dsqrt(thresh_TCSCF)) )
|
||||
|
||||
iteration_TCSCF += 1
|
||||
if(iteration_TCSCF > n_it_TCSCF_max) then
|
||||
print *, ' max of TCSCF iterations is reached ', n_it_TCSCF_max
|
||||
stop
|
||||
endif
|
||||
|
||||
dim_DIIS = min(dim_DIIS+1, max_dim_DIIS_TCSCF)
|
||||
|
||||
! ---
|
||||
|
||||
if((tcscf_algorithm == 'DIIS') .and. (dabs(delta_energy_TCSCF) > 1.d-6)) then
|
||||
|
||||
! store Fock and error matrices at each iteration
|
||||
index_dim_DIIS = mod(dim_DIIS-1, max_dim_DIIS_TCSCF) + 1
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
F_DIIS(i,j,index_dim_DIIS) = Fock_matrix_tc_ao_tot(i,j)
|
||||
e_DIIS(i,j,index_dim_DIIS) = FQS_SQF_ao(i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call extrapolate_TC_Fock_matrix(e_DIIS, F_DIIS, Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1), iteration_TCSCF, dim_DIIS)
|
||||
|
||||
Fock_matrix_tc_ao_alpha = 0.5d0 * Fock_matrix_tc_ao_tot
|
||||
Fock_matrix_tc_ao_beta = 0.5d0 * Fock_matrix_tc_ao_tot
|
||||
!TOUCH Fock_matrix_tc_ao_alpha Fock_matrix_tc_ao_beta
|
||||
|
||||
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_alpha, size(Fock_matrix_tc_ao_alpha, 1) &
|
||||
, Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1) )
|
||||
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_beta , size(Fock_matrix_tc_ao_beta , 1) &
|
||||
, Fock_matrix_tc_mo_beta , size(Fock_matrix_tc_mo_beta , 1) )
|
||||
TOUCH Fock_matrix_tc_mo_alpha Fock_matrix_tc_mo_beta
|
||||
endif
|
||||
|
||||
! ---
|
||||
|
||||
mo_l_coef(1:ao_num,1:mo_num) = fock_tc_leigvec_ao(1:ao_num,1:mo_num)
|
||||
mo_r_coef(1:ao_num,1:mo_num) = fock_tc_reigvec_ao(1:ao_num,1:mo_num)
|
||||
TOUCH mo_l_coef mo_r_coef
|
||||
|
||||
! ---
|
||||
|
||||
! calculate error vectors
|
||||
max_error_DIIS_TCSCF = maxval(abs(FQS_SQF_mo))
|
||||
|
||||
! ---
|
||||
|
||||
delta_energy_tmp = TC_HF_energy - energy_TCSCF_previous
|
||||
delta_gradie_tmp = grad_non_hermit - gradie_TCSCF_previous
|
||||
|
||||
! ---
|
||||
|
||||
do while((delta_gradie_tmp > 1.d-7) .and. (iteration_TCSCF > 1))
|
||||
!do while((dabs(delta_energy_tmp) > 0.5d0) .and. (iteration_TCSCF > 1))
|
||||
print *, ' very big or bad step : ', delta_energy_tmp, delta_gradie_tmp
|
||||
print *, ' TC level shift = ', level_shift_TCSCF
|
||||
|
||||
mo_l_coef(1:ao_num,1:mo_num) = mo_l_coef_save(1:ao_num,1:mo_num)
|
||||
mo_r_coef(1:ao_num,1:mo_num) = mo_r_coef_save(1:ao_num,1:mo_num)
|
||||
|
||||
if(level_shift_TCSCF <= .1d0) then
|
||||
level_shift_TCSCF = 1.d0
|
||||
else
|
||||
level_shift_TCSCF = level_shift_TCSCF * 3.0d0
|
||||
endif
|
||||
TOUCH mo_l_coef mo_r_coef level_shift_TCSCF
|
||||
|
||||
mo_l_coef(1:ao_num,1:mo_num) = fock_tc_leigvec_ao(1:ao_num,1:mo_num)
|
||||
mo_r_coef(1:ao_num,1:mo_num) = fock_tc_reigvec_ao(1:ao_num,1:mo_num)
|
||||
TOUCH mo_l_coef mo_r_coef
|
||||
|
||||
delta_energy_tmp = TC_HF_energy - energy_TCSCF_previous
|
||||
delta_gradie_tmp = grad_non_hermit - gradie_TCSCF_previous
|
||||
|
||||
if(level_shift_TCSCF - level_shift_save > 40.d0) then
|
||||
level_shift_TCSCF = level_shift_save * 4.d0
|
||||
SOFT_TOUCH level_shift_TCSCF
|
||||
exit
|
||||
endif
|
||||
|
||||
dim_DIIS = 0
|
||||
enddo
|
||||
! print *, ' very big step : ', delta_energy_tmp
|
||||
! print *, ' TC level shift = ', level_shift_TCSCF
|
||||
|
||||
! ---
|
||||
|
||||
level_shift_TCSCF = 0.d0
|
||||
!level_shift_TCSCF = level_shift_TCSCF * 0.5d0
|
||||
SOFT_TOUCH level_shift_TCSCF
|
||||
|
||||
gradie_TCSCF = grad_non_hermit
|
||||
energy_TCSCF = TC_HF_energy
|
||||
energy_TCSCF_1e = TC_HF_one_e_energy
|
||||
energy_TCSCF_2e = TC_HF_two_e_energy
|
||||
energy_TCSCF_3e = 0.d0
|
||||
if(three_body_h_tc) then
|
||||
energy_TCSCF_3e = diag_three_elem_hf
|
||||
endif
|
||||
delta_energy_TCSCF = energy_TCSCF - energy_TCSCF_previous
|
||||
delta_gradie_TCSCF = gradie_TCSCF - gradie_TCSCF_previous
|
||||
|
||||
energy_TCSCF_previous = energy_TCSCF
|
||||
gradie_TCSCF_previous = gradie_TCSCF
|
||||
|
||||
|
||||
level_shift_save = level_shift_TCSCF
|
||||
mo_l_coef_save(1:ao_num,1:mo_num) = mo_l_coef(1:ao_num,1:mo_num)
|
||||
mo_r_coef_save(1:ao_num,1:mo_num) = mo_r_coef(1:ao_num,1:mo_num)
|
||||
|
||||
|
||||
print *, ' iteration = ', iteration_TCSCF
|
||||
print *, ' total TC energy = ', energy_TCSCF
|
||||
print *, ' 1-e TC energy = ', energy_TCSCF_1e
|
||||
print *, ' 2-e TC energy = ', energy_TCSCF_2e
|
||||
print *, ' 3-e TC energy = ', energy_TCSCF_3e
|
||||
print *, ' |delta TC energy| = ', dabs(delta_energy_TCSCF)
|
||||
print *, ' TC gradient = ', gradie_TCSCF
|
||||
print *, ' delta TC gradient = ', delta_gradie_TCSCF
|
||||
print *, ' max TC DIIS error = ', max_error_DIIS_TCSCF
|
||||
print *, ' TC DIIS dim = ', dim_DIIS
|
||||
print *, ' TC level shift = ', level_shift_TCSCF
|
||||
print *, ' '
|
||||
|
||||
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
|
||||
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
|
||||
|
||||
if(qp_stop()) exit
|
||||
enddo
|
||||
|
||||
! ---
|
||||
|
||||
print *, ' TCSCF DIIS converged !'
|
||||
call print_energy_and_mos()
|
||||
|
||||
call write_time(6)
|
||||
|
||||
deallocate(mo_r_coef_save, mo_l_coef_save, F_DIIS, e_DIIS)
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine extrapolate_TC_Fock_matrix(e_DIIS, F_DIIS, F_ao, size_F_ao, iteration_TCSCF, dim_DIIS)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! Compute the extrapolated Fock matrix using the DIIS procedure
|
||||
!
|
||||
! e = \sum_i c_i e_i and \sum_i c_i = 1
|
||||
! ==> lagrange multiplier with L = |e|^2 - \lambda (\sum_i c_i = 1)
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: iteration_TCSCF, size_F_ao
|
||||
integer, intent(inout) :: dim_DIIS
|
||||
double precision, intent(in) :: F_DIIS(ao_num,ao_num,dim_DIIS)
|
||||
double precision, intent(in) :: e_DIIS(ao_num,ao_num,dim_DIIS)
|
||||
double precision, intent(inout) :: F_ao(size_F_ao,ao_num)
|
||||
|
||||
double precision, allocatable :: B_matrix_DIIS(:,:), X_vector_DIIS(:), C_vector_DIIS(:)
|
||||
|
||||
integer :: i, j, k, l, i_DIIS, j_DIIS
|
||||
integer :: lwork
|
||||
double precision :: rcond, ferr, berr
|
||||
integer, allocatable :: iwork(:)
|
||||
double precision, allocatable :: scratch(:,:)
|
||||
|
||||
if(dim_DIIS < 1) then
|
||||
return
|
||||
endif
|
||||
|
||||
allocate( B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1), X_vector_DIIS(dim_DIIS+1) &
|
||||
, C_vector_DIIS(dim_DIIS+1), scratch(ao_num,ao_num) )
|
||||
|
||||
! Compute the matrices B and X
|
||||
B_matrix_DIIS(:,:) = 0.d0
|
||||
do j = 1, dim_DIIS
|
||||
j_DIIS = min(dim_DIIS, mod(iteration_TCSCF-j, max_dim_DIIS_TCSCF)+1)
|
||||
|
||||
do i = 1, dim_DIIS
|
||||
i_DIIS = min(dim_DIIS, mod(iteration_TCSCF-i, max_dim_DIIS_TCSCF)+1)
|
||||
|
||||
! Compute product of two errors vectors
|
||||
do l = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
B_matrix_DIIS(i,j) = B_matrix_DIIS(i,j) + e_DIIS(k,l,i_DIIS) * e_DIIS(k,l,j_DIIS)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Pad B matrix and build the X matrix
|
||||
|
||||
C_vector_DIIS(:) = 0.d0
|
||||
do i = 1, dim_DIIS
|
||||
B_matrix_DIIS(i,dim_DIIS+1) = -1.d0
|
||||
B_matrix_DIIS(dim_DIIS+1,i) = -1.d0
|
||||
enddo
|
||||
C_vector_DIIS(dim_DIIS+1) = -1.d0
|
||||
|
||||
deallocate(scratch)
|
||||
|
||||
! Estimate condition number of B
|
||||
integer :: info
|
||||
double precision :: anorm
|
||||
integer, allocatable :: ipiv(:)
|
||||
double precision, allocatable :: AF(:,:)
|
||||
double precision, external :: dlange
|
||||
|
||||
lwork = max((dim_DIIS+1)**2, (dim_DIIS+1)*5)
|
||||
allocate(AF(dim_DIIS+1,dim_DIIS+1))
|
||||
allocate(ipiv(2*(dim_DIIS+1)), iwork(2*(dim_DIIS+1)) )
|
||||
allocate(scratch(lwork,1))
|
||||
scratch(:,1) = 0.d0
|
||||
|
||||
anorm = dlange('1', dim_DIIS+1, dim_DIIS+1, B_matrix_DIIS, size(B_matrix_DIIS, 1), scratch(1,1))
|
||||
|
||||
AF(:,:) = B_matrix_DIIS(:,:)
|
||||
call dgetrf(dim_DIIS+1, dim_DIIS+1, AF, size(AF, 1), ipiv, info)
|
||||
if(info /= 0) then
|
||||
dim_DIIS = 0
|
||||
return
|
||||
endif
|
||||
|
||||
call dgecon('1', dim_DIIS+1, AF, size(AF, 1), anorm, rcond, scratch, iwork, info)
|
||||
if(info /= 0) then
|
||||
dim_DIIS = 0
|
||||
return
|
||||
endif
|
||||
|
||||
if(rcond < 1.d-14) then
|
||||
dim_DIIS = 0
|
||||
return
|
||||
endif
|
||||
|
||||
! solve the linear system C = B x X
|
||||
|
||||
X_vector_DIIS = C_vector_DIIS
|
||||
call dgesv(dim_DIIS+1, 1, B_matrix_DIIS, size(B_matrix_DIIS, 1), ipiv , X_vector_DIIS, size(X_vector_DIIS, 1), info)
|
||||
|
||||
deallocate(scratch, AF, iwork)
|
||||
if(info < 0) then
|
||||
stop ' bug in TC-DIIS'
|
||||
endif
|
||||
|
||||
! Compute extrapolated Fock matrix
|
||||
|
||||
!$OMP PARALLEL DO PRIVATE(i,j,k) DEFAULT(SHARED) if (ao_num > 200)
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
F_ao(i,j) = 0.d0
|
||||
enddo
|
||||
do k = 1, dim_DIIS
|
||||
if(dabs(X_vector_DIIS(k)) < 1.d-10) cycle
|
||||
do i = 1,ao_num
|
||||
! FPE here
|
||||
F_ao(i,j) = F_ao(i,j) + X_vector_DIIS(k) * F_DIIS(i,j,dim_DIIS-k+1)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
@ -73,4 +73,3 @@ subroutine create_guess()
|
||||
end subroutine create_guess
|
||||
|
||||
! ---
|
||||
|
||||
|
@ -10,7 +10,6 @@ BEGIN_PROVIDER [ double precision, TCSCF_density_matrix_ao_beta, (ao_num, ao_num
|
||||
else
|
||||
TCSCF_density_matrix_ao_beta = SCF_density_matrix_ao_beta
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
@ -25,7 +24,6 @@ BEGIN_PROVIDER [ double precision, TCSCF_density_matrix_ao_alpha, (ao_num, ao_nu
|
||||
else
|
||||
TCSCF_density_matrix_ao_alpha = SCF_density_matrix_ao_alpha
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
@ -62,12 +62,6 @@ subroutine test_tc_scf
|
||||
integer :: i
|
||||
! provide int2_u_grad1u_x_j1b2_test
|
||||
provide x_v_ij_erf_rk_cst_mu_j1b_test
|
||||
! do i = 1, ng_fit_jast
|
||||
! print*,expo_gauss_1_erf_x_2(i),coef_gauss_1_erf_x_2(i)
|
||||
! enddo
|
||||
! provide tc_grad_square_ao_test
|
||||
! provide tc_grad_and_lapl_ao_test
|
||||
! provide int2_u_grad1u_x_j1b2_test
|
||||
! provide x_v_ij_erf_rk_cst_mu_j1b_test
|
||||
! print*,'TC_HF_energy = ',TC_HF_energy
|
||||
! print*,'grad_non_hermit = ',grad_non_hermit
|
||||
@ -1006,3 +1000,4 @@ end
|
||||
|
||||
! ---
|
||||
|
||||
>>>>>>> 92a4e33f8a21717cab0c0e4f8412ed6903afb04a
|
||||
|
90
src/tools/print_hmat.irp.f
Normal file
90
src/tools/print_hmat.irp.f
Normal file
@ -0,0 +1,90 @@
|
||||
program print_h_mat
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! program that prints out the CI matrix in sparse form
|
||||
END_DOC
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
call print_wf_dets
|
||||
call print_wf_coef
|
||||
call sparse_mat
|
||||
call full_mat
|
||||
call test_sparse_mat
|
||||
end
|
||||
|
||||
subroutine print_wf_dets
|
||||
implicit none
|
||||
integer :: i,j
|
||||
character*(128) :: output
|
||||
integer :: i_unit_output,getUnitAndOpen
|
||||
output=trim(ezfio_filename)//'.wf_det'
|
||||
i_unit_output = getUnitAndOpen(output,'w')
|
||||
write(i_unit_output,*)N_det,N_int
|
||||
do i = 1, N_det
|
||||
write(i_unit_output,*)psi_det_sorted(1:N_int,1,i)
|
||||
write(i_unit_output,*)psi_det_sorted(1:N_int,2,i)
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine print_wf_coef
|
||||
implicit none
|
||||
integer :: i,j
|
||||
character*(128) :: output
|
||||
integer :: i_unit_output,getUnitAndOpen
|
||||
output=trim(ezfio_filename)//'.wf_coef'
|
||||
i_unit_output = getUnitAndOpen(output,'w')
|
||||
write(i_unit_output,*)N_det,N_states
|
||||
do i = 1, N_det
|
||||
write(i_unit_output,*)psi_coef_sorted(i,1:N_states)
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine sparse_mat
|
||||
implicit none
|
||||
integer :: i,j
|
||||
character*(128) :: output
|
||||
integer :: i_unit_output,getUnitAndOpen
|
||||
output=trim(ezfio_filename)//'.hmat_sparse'
|
||||
i_unit_output = getUnitAndOpen(output,'w')
|
||||
do i = 1, N_det
|
||||
write(i_unit_output,*)i,n_connected_per_det(i)
|
||||
do j =1, n_connected_per_det(i)
|
||||
write(i_unit_output,*)list_connected_det_per_det(j,i),sparse_h_mat(j,i)
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
subroutine full_mat
|
||||
implicit none
|
||||
integer :: i,j
|
||||
character*(128) :: output
|
||||
integer :: i_unit_output,getUnitAndOpen
|
||||
output=trim(ezfio_filename)//'.hmat_full'
|
||||
i_unit_output = getUnitAndOpen(output,'w')
|
||||
do i = 1, N_det
|
||||
do j = i, N_det
|
||||
write(i_unit_output,*)i,j,H_matrix_all_dets(j,i)
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
subroutine test_sparse_mat
|
||||
implicit none
|
||||
integer :: i,j
|
||||
double precision, allocatable :: eigvec(:,:), eigval(:), hmat(:,:)
|
||||
allocate(eigval(N_det), eigvec(N_det,N_det),hmat(N_det,N_det))
|
||||
hmat = 0.d0
|
||||
do i = 1, N_det
|
||||
do j =1, n_connected_per_det(i)
|
||||
hmat(list_connected_det_per_det(j,i),i) = sparse_h_mat(j,i)
|
||||
enddo
|
||||
enddo
|
||||
call lapack_diag(eigval,eigvec,hmat,N_det,N_det)
|
||||
print*,'The two energies should be the same '
|
||||
print*,'eigval(1) = ',eigval(1)
|
||||
print*,'psi_energy= ',CI_electronic_energy(1)
|
||||
|
||||
|
||||
end
|
@ -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)
|
||||
|
||||
|
@ -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))
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user