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Merge pull request #36 from QuantumPackage/dev-stable

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Dev stable
This commit is contained in:
AbdAmmar 2024-05-07 01:59:34 +02:00 committed by GitHub
commit 9c0350ef35
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12 changed files with 174 additions and 25 deletions
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13
ocaml/Atom.ml
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@ -22,10 +22,15 @@ let of_string ~units s =
}
| [ name; x; y; z ] ->
let e = Element.of_string name in
{ element = e ;
charge = Element.to_charge e;
coord = Point3d.of_string ~units (String.concat " " [x; y; z])
}
begin
try
{ element = e ;
charge = Element.to_charge e;
coord = Point3d.of_string ~units (String.concat " " [x; y; z])
}
with
| err -> (Printf.eprintf "name = \"%s\"\nxyz = (%s,%s,%s)\n%!" name x y z ; raise err)
end
| _ -> raise (AtomError s)

12
ocaml/Molecule.ml
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@ -142,13 +142,21 @@ let of_xyz_string
result
let regexp_r = Str.regexp {| |}
let regexp_t = Str.regexp {| |}
let of_xyz_file
?(charge=(Charge.of_int 0)) ?(multiplicity=(Multiplicity.of_int 1))
?(units=Units.Angstrom)
filename =
let lines =
match Io_ext.input_lines filename with
Io_ext.input_lines filename
|> List.map (fun s -> Str.global_replace regexp_r "" s)
|> List.map (fun s -> Str.global_replace regexp_t " " s)
in
let lines =
match lines with
| natoms :: title :: rest ->
let natoms =
try
@ -173,6 +181,8 @@ let of_zmt_file
?(units=Units.Angstrom)
filename =
Io_ext.read_all filename
|> Str.global_replace regexp_r ""
|> Str.global_replace regexp_t " "
|> Zmatrix.of_string
|> Zmatrix.to_xyz_string
|> of_xyz_string ~charge ~multiplicity ~units

4
ocaml/Point3d.ml
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@ -24,7 +24,9 @@ let of_string ~units s =
let l = s
|> String_ext.split ~on:' '
|> List.filter (fun x -> x <> "")
|> list_map float_of_string
|> list_map (fun x ->
try float_of_string x with
| Failure msg -> (Printf.eprintf "Bad string: \"%s\"\n%!" x ; failwith msg) )
|> Array.of_list
in
{ x = l.(0) *. f ;

1
plugins/local/non_h_ints_mu/NEED
View File

@ -3,3 +3,4 @@ hamiltonian
jastrow
ao_tc_eff_map
bi_ortho_mos
trexio

53
plugins/local/non_h_ints_mu/deb_aos.irp.f
View File

@ -35,32 +35,59 @@ subroutine print_aos()
PROVIDE final_grid_points aos_in_r_array aos_grad_in_r_array aos_lapl_in_r_array
write(1000, *) n_points_final_grid
do ipoint = 1, n_points_final_grid
r(:) = final_grid_points(:,ipoint)
write(1000, '(3(f15.7, 3X))') r
enddo
double precision :: accu_vgl(5)
double precision :: accu_vgl_nrm(5)
do ipoint = 1, n_points_final_grid
r(:) = final_grid_points(:,ipoint)
do i = 1, ao_num
ao_val = aos_in_r_array (i,ipoint)
ao_der(:) = aos_grad_in_r_array(i,ipoint,:)
ao_lap = aos_lapl_in_r_array(1,i,ipoint) + aos_lapl_in_r_array(2,i,ipoint) + aos_lapl_in_r_array(3,i,ipoint)
write(1010, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
enddo
enddo
do ipoint = 1, n_points_final_grid
r(:) = final_grid_points(:,ipoint)
do i = 1, mo_num
mo_val = mos_in_r_array (i,ipoint)
mo_der(:) = mos_grad_in_r_array(i,ipoint,:)
mo_lap = mos_lapl_in_r_array(i,ipoint,1) + mos_lapl_in_r_array(i,ipoint,2) + mos_lapl_in_r_array(i,ipoint,3)
write(2010, '(5(f15.7, 3X))') mo_val, mo_der, mo_lap
write(111, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
enddo
enddo
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
ao_val = aos_in_r_array_qmckl (i,ipoint)
ao_der(:) = aos_grad_in_r_array_qmckl(i,ipoint,:)
ao_lap = aos_lapl_in_r_array_qmckl(i,ipoint)
write(222, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
enddo
enddo
accu_vgl = 0.d0
accu_vgl_nrm = 0.d0
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
ao_val = aos_in_r_array (i,ipoint)
ao_der(:) = aos_grad_in_r_array(i,ipoint,:)
ao_lap = aos_lapl_in_r_array(1,i,ipoint) + aos_lapl_in_r_array(2,i,ipoint) + aos_lapl_in_r_array(3,i,ipoint)
accu_vgl_nrm(1) += dabs(ao_val)
accu_vgl_nrm(2) += dabs(ao_der(1))
accu_vgl_nrm(3) += dabs(ao_der(2))
accu_vgl_nrm(4) += dabs(ao_der(3))
accu_vgl_nrm(5) += dabs(ao_lap)
ao_val -= aos_in_r_array_qmckl (i,ipoint)
ao_der(:) -= aos_grad_in_r_array_qmckl(i,ipoint,:)
ao_lap -= aos_lapl_in_r_array_qmckl(i,ipoint)
accu_vgl(1) += dabs(ao_val)
accu_vgl(2) += dabs(ao_der(1))
accu_vgl(3) += dabs(ao_der(2))
accu_vgl(4) += dabs(ao_der(3))
accu_vgl(5) += dabs(ao_lap)
enddo
enddo
accu_vgl(:) *= 1.d0 / accu_vgl_nrm(:)
print *, accu_vgl
return
end

104
plugins/local/non_h_ints_mu/qmckl.irp.f
View File

@ -75,3 +75,107 @@ BEGIN_PROVIDER [ integer*8, qmckl_ctx_jastrow ]
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, aos_in_r_array_qmckl, (ao_num,n_points_final_grid)]
&BEGIN_PROVIDER [ double precision, aos_grad_in_r_array_qmckl, (ao_num,n_points_final_grid,3)]
&BEGIN_PROVIDER [ double precision, aos_lapl_in_r_array_qmckl, (ao_num, n_points_final_grid)]
implicit none
BEGIN_DOC
! AOS computed with qmckl
END_DOC
use qmckl
integer*8 :: qmckl_ctx
integer(qmckl_exit_code) :: rc
qmckl_ctx = qmckl_context_create()
rc = qmckl_trexio_read(qmckl_ctx, trexio_file, 1_8*len(trim(trexio_filename)))
if (rc /= QMCKL_SUCCESS) then
print *, irp_here, 'qmckl error in read_trexio'
rc = qmckl_check(qmckl_ctx, rc)
stop -1
endif
rc = qmckl_set_point(qmckl_ctx, 'N', n_points_final_grid*1_8, final_grid_points, n_points_final_grid*3_8)
if (rc /= QMCKL_SUCCESS) then
print *, irp_here, 'qmckl error in set_electron_point'
rc = qmckl_check(qmckl_ctx, rc)
stop -1
endif
double precision, allocatable :: vgl(:,:,:)
allocate( vgl(ao_num,5,n_points_final_grid))
rc = qmckl_get_ao_basis_ao_vgl_inplace(qmckl_ctx, vgl, n_points_final_grid*ao_num*5_8)
if (rc /= QMCKL_SUCCESS) then
print *, irp_here, 'qmckl error in get_ao_vgl'
rc = qmckl_check(qmckl_ctx, rc)
stop -1
endif
integer :: i,k
do k=1,n_points_final_grid
do i=1,ao_num
aos_in_r_array_qmckl(i,k) = vgl(i,1,k)
aos_grad_in_r_array_qmckl(i,k,1) = vgl(i,2,k)
aos_grad_in_r_array_qmckl(i,k,2) = vgl(i,3,k)
aos_grad_in_r_array_qmckl(i,k,3) = vgl(i,4,k)
aos_lapl_in_r_array_qmckl(i,k) = vgl(i,5,k)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, mos_in_r_array_qmckl, (mo_num,n_points_final_grid)]
&BEGIN_PROVIDER [ double precision, mos_grad_in_r_array_qmckl, (mo_num,n_points_final_grid,3)]
&BEGIN_PROVIDER [ double precision, mos_lapl_in_r_array_qmckl, (mo_num, n_points_final_grid)]
implicit none
BEGIN_DOC
! moS computed with qmckl
END_DOC
use qmckl
integer*8 :: qmckl_ctx
integer(qmckl_exit_code) :: rc
qmckl_ctx = qmckl_context_create()
rc = qmckl_trexio_read(qmckl_ctx, trexio_file, 1_8*len(trim(trexio_filename)))
if (rc /= QMCKL_SUCCESS) then
print *, irp_here, 'qmckl error in read_trexio'
rc = qmckl_check(qmckl_ctx, rc)
stop -1
endif
rc = qmckl_set_point(qmckl_ctx, 'N', n_points_final_grid*1_8, final_grid_points, n_points_final_grid*3_8)
if (rc /= QMCKL_SUCCESS) then
print *, irp_here, 'qmckl error in set_electron_point'
rc = qmckl_check(qmckl_ctx, rc)
stop -1
endif
double precision, allocatable :: vgl(:,:,:)
allocate( vgl(mo_num,5,n_points_final_grid))
rc = qmckl_get_mo_basis_mo_vgl_inplace(qmckl_ctx, vgl, n_points_final_grid*mo_num*5_8)
if (rc /= QMCKL_SUCCESS) then
print *, irp_here, 'qmckl error in get_mo_vgl'
rc = qmckl_check(qmckl_ctx, rc)
stop -1
endif
integer :: i,k
do k=1,n_points_final_grid
do i=1,mo_num
mos_in_r_array_qmckl(i,k) = vgl(i,1,k)
mos_grad_in_r_array_qmckl(i,k,1) = vgl(i,2,k)
mos_grad_in_r_array_qmckl(i,k,2) = vgl(i,3,k)
mos_grad_in_r_array_qmckl(i,k,3) = vgl(i,4,k)
mos_lapl_in_r_array_qmckl(i,k) = vgl(i,5,k)
enddo
enddo
END_PROVIDER

2
plugins/local/tc_keywords/EZFIO.cfg
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@ -100,7 +100,7 @@ doc: If |true|, the states are re-ordered to match the input states
default: False
interface: ezfio,provider,ocaml
[symetric_fock_tc]
[symmetric_fock_tc]
type: logical
doc: If |true|, using F+F^t as Fock TC
interface: ezfio,provider,ocaml

2
scripts/get_fci_tc_conv.sh
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@ -1,2 +1,2 @@
file=$1
grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc
grep "Ndet,E,E+PT2,pt2_minus,pt2_plus,pt2_abs=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc

2
src/mo_optimization/gradient_list_opt.irp.f
View File

@ -319,7 +319,7 @@ call omp_set_max_active_levels(4)
! \end{equation}
! We need a vector to use the gradient. Here the gradient is a
! antisymetric matrix so we can transform it in a vector of length
! antisymmetric matrix so we can transform it in a vector of length
! mo_num*(mo_num-1)/2.
! Here we do these two things at the same time.

2
src/mo_optimization/gradient_opt.irp.f
View File

@ -284,7 +284,7 @@ call omp_set_max_active_levels(4)
! \end{equation}
! We need a vector to use the gradient. Here the gradient is a
! antisymetric matrix so we can transform it in a vector of length
! antisymmetric matrix so we can transform it in a vector of length
! mo_num*(mo_num-1)/2.
! Here we do these two things at the same time.

2
src/scf_utils/roothaan_hall_scf.irp.f
View File

@ -217,7 +217,7 @@ END_DOC
do while (i<mo_num)
j=i
m=1
do while ( (j<mo_num).and.(fock_matrix_diag_mo(j+1)-fock_matrix_diag_mo(i) < 1.d-8) )
do while ( (j+1<mo_num).and.(fock_matrix_diag_mo(j+1)-fock_matrix_diag_mo(i) < 1.d-8) )
j += 1
m += 1
enddo

2
src/utils/util.irp.f
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@ -327,12 +327,12 @@ subroutine wall_time(t)
end
BEGIN_PROVIDER [ integer, nproc ]
use omp_lib
implicit none
BEGIN_DOC
! Number of current OpenMP threads
END_DOC
integer, external :: omp_get_num_threads
nproc = 1
!$OMP PARALLEL
!$OMP MASTER