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Introducing trexion convention

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This commit is contained in:
Anthony Scemama 2025-02-12 12:01:04 +01:00
parent e38ecc0a49
commit 9d2a2ee754
8 changed files with 101 additions and 117 deletions
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2
bin/qp_convert_output_to_ezfio
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@ -44,6 +44,7 @@ def write_ezfio(res, filename):
res.clean_uncontractions()
ezfio.set_file(filename)
ezfio.set_ezfio_files_ezfio_convention(20250211)
# _
# |_ | _ _ _|_ ._ _ ._ _
@ -172,6 +173,7 @@ def write_ezfio(res, filename):
# ~#~#~#~#~ #
ezfio.set_ao_basis_ao_coef(coef)
ezfio.set_basis_ao_normalized(True)
ezfio.set_ao_basis_ao_expo(expo)
ezfio.set_ao_basis_ao_basis("Read by resultsFile")

2
external/ezfio vendored

@ -1 +1 @@
Subproject commit dba01c4fe0ff7b84c5ecfb1c7c77ec68781311b3
Subproject commit d02132ea79217c16fd24242e8f8b8a6c3ff68091

1
ocaml/qp_create_ezfio.ml
View File

@ -265,6 +265,7 @@ let run ?o b au c d m p cart xyz_file =
let write_file () =
(* Create EZFIO *)
Ezfio.set_file ezfio_file;
Ezfio.set_files_ezfio_ezfio_convention 20250211;
(* Write Pseudo *)
let pseudo =

16
scripts/qp_import_trexio.py
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@ -84,6 +84,7 @@ def write_ezfio(trexio_filename, filename):
ezfio.set_file(filename)
ezfio.set_trexio_trexio_file(trexio_filename)
ezfio.set_ezfio_files_ezfio_convention(20250211)
print("Nuclei\t\t...\t", end=' ')
@ -315,8 +316,8 @@ def write_ezfio(trexio_filename, filename):
power_x.append(x)
power_y.append(y)
power_z.append(z)
coefficient.append(coef[i])
exponent.append(expo[i])
coefficient.append(list(coef[i]))
exponent.append(list(expo[i]))
num_prim.append(num_prim0[i])
assert (len(coefficient) == ao_num)
@ -326,15 +327,15 @@ def write_ezfio(trexio_filename, filename):
prim_num_max = max( [ len(x) for x in coefficient ] )
ao_normalization = trexio.read_ao_normalization(trexio_file_cart)
for i, coef in enumerate(coefficient):
for j in range(len(coef)):
coef[j] *= ao_normalization[i]
for i in range(ao_num):
coefficient[i] += [0. for j in range(len(coefficient[i]), prim_num_max)]
exponent [i] += [0. for j in range(len(exponent[i]), prim_num_max)]
ao_normalization = trexio.read_ao_normalization(trexio_file_cart)
for i in range(ao_num):
for j in range(prim_num_max):
coefficient[i][j] *= ao_normalization[i]
coefficient = reduce(lambda x, y: x + y, coefficient, [])
exponent = reduce(lambda x, y: x + y, exponent , [])
@ -345,6 +346,7 @@ def write_ezfio(trexio_filename, filename):
coef.append(coefficient[j])
expo.append(exponent[j])
ezfio.set_ao_basis_ao_coef(coef)
ezfio.set_ao_basis_ao_expo(expo)

92
src/ao_basis/aos.irp.f
View File

@ -53,42 +53,84 @@ END_PROVIDER
C_A(3) = 0.d0
ao_coef_normalized = 0.d0
do i=1,ao_num
if (primitives_normalized) then
powA(1) = ao_power(i,1)
powA(2) = ao_power(i,2)
powA(3) = ao_power(i,3)
if (ezfio_convention >= 20250211) then
! Same primitive normalization factors for all AOs of the same shell, or read from trexio file
! Normalization of the primitives
if (primitives_normalized) then
do j=1,ao_prim_num(i)
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j), &
powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
ao_coef_normalized(i,j) = ao_coef(i,j)/dsqrt(norm)
do i=1,ao_num
k=1
do while (k<=prim_num .and. shell_index(k) /= ao_shell(i))
k = k+1
end do
do j=1,ao_prim_num(i)
ao_coef_normalized(i,j) = ao_coef(i,j)*prim_normalization_factor(k+j-1)
enddo
enddo
else
! GAMESS convention for primitive factors
do i=1,ao_num
powA(1) = ao_power(i,1)
powA(2) = ao_power(i,2)
powA(3) = ao_power(i,3)
do j=1,ao_prim_num(i)
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j), &
powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
ao_coef_normalized(i,j) = ao_coef(i,j)/dsqrt(norm)
enddo
enddo
endif
else
do i=1,ao_num
do j=1,ao_prim_num(i)
ao_coef_normalized(i,j) = ao_coef(i,j)
enddo
endif
! Normalization of the contracted basis functions
norm = 0.d0
do j=1,ao_prim_num(i)
do k=1,ao_prim_num(i)
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
enddo
enddo
ao_coef_normalization_factor(i) = 1.d0/dsqrt(norm)
if (ao_normalized) then
do j=1,ao_prim_num(i)
ao_coef_normalized(i,j) = ao_coef_normalized(i,j) * ao_coef_normalization_factor(i)
endif
double precision, allocatable :: self_overlap(:)
allocate(self_overlap(ao_num))
do i=1,ao_num
powA(1) = ao_power(i,1)
powA(2) = ao_power(i,2)
powA(3) = ao_power(i,3)
self_overlap(i) = 0.d0
do j=1,ao_prim_num(i)
do k=1,j-1
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
self_overlap(i) = self_overlap(i) + 2.d0*c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
enddo
else
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
self_overlap(i) = self_overlap(i) +c*ao_coef_normalized(i,j)*ao_coef_normalized(i,j)
enddo
enddo
if (ao_normalized) then
do i=1,ao_num
ao_coef_normalization_factor(i) = 1.d0/dsqrt(self_overlap(i))
enddo
else
do i=1,ao_num
ao_coef_normalization_factor(i) = 1.d0
endif
enddo
endif
do i=1,ao_num
do j=1,ao_prim_num(i)
ao_coef_normalized(i,j) = ao_coef_normalized(i,j) * ao_coef_normalization_factor(i)
enddo
enddo
END_PROVIDER

1
src/basis/EZFIO.cfg
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@ -84,4 +84,3 @@ type: logical
doc: If true, normalize the basis functions
interface: ezfio, provider, ocaml
default: false

69
src/basis/basis.irp.f
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@ -1,72 +1,3 @@
BEGIN_PROVIDER [ double precision, shell_normalization_factor , (shell_num) ]
implicit none
BEGIN_DOC
! Number of primitives per |AO|
END_DOC
logical :: has
PROVIDE ezfio_filename
if (.not.ao_normalized) then
shell_normalization_factor = 1.d0
return
endif
if (mpi_master) then
if (size(shell_normalization_factor) == 0) return
call ezfio_has_basis_shell_normalization_factor(has)
if (has) then
write(6,'(A)') '.. >>>>> [ IO READ: shell_normalization_factor ] <<<<< ..'
call ezfio_get_basis_shell_normalization_factor(shell_normalization_factor)
else
double precision :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
integer :: l, powA(3), nz
integer :: i,j,k
nz=100
C_A(1) = 0.d0
C_A(2) = 0.d0
C_A(3) = 0.d0
do i=1,shell_num
powA(1) = shell_ang_mom(i)
powA(2) = 0
powA(3) = 0
norm = 0.d0
do k=1, prim_num
if (shell_index(k) /= i) cycle
do j=1, prim_num
if (shell_index(j) /= i) cycle
call overlap_gaussian_xyz(C_A,C_A,prim_expo(j),prim_expo(k), &
powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
norm = norm+c*prim_coef(j)*prim_coef(k) * prim_normalization_factor(j) * prim_normalization_factor(k)
enddo
enddo
shell_normalization_factor(i) = 1.d0/dsqrt(norm)
enddo
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( shell_normalization_factor, (shell_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read shell_normalization_factor with MPI'
endif
IRP_ENDIF
call write_time(6)
END_PROVIDER
BEGIN_PROVIDER [ double precision, prim_normalization_factor , (prim_num) ]
implicit none
BEGIN_DOC

35
src/trexio/export_trexio_routines.irp.f
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@ -15,6 +15,8 @@ subroutine export_trexio(update,full_path)
integer, external :: getunitandopen
integer :: i,j,l
if (full_path) then
fp = trexio_filename
call system('realpath '//trim(fp)//' > '//trim(fp)//'.tmp')
@ -271,7 +273,7 @@ subroutine export_trexio(update,full_path)
call trexio_assert(rc, TREXIO_SUCCESS)
allocate(factor(shell_num))
factor(1:shell_num) = shell_normalization_factor(1:shell_num)
factor(1:shell_num) = 1.d0
rc = trexio_write_basis_shell_factor(f(1), factor)
call trexio_assert(rc, TREXIO_SUCCESS)
@ -312,22 +314,27 @@ subroutine export_trexio(update,full_path)
rc = trexio_write_ao_shell(f(1), ao_shell)
call trexio_assert(rc, TREXIO_SUCCESS)
integer :: i, pow0(3), powA(3), j, l, nz
double precision :: normA, norm0, C_A(3), overlap_x, overlap_z, overlap_y, c
nz=100
if (ezfio_convention >= 20250211) then
rc = trexio_write_ao_normalization(f(1), ao_coef_normalization_factor)
print *, ao_coef_normalization_factor(:)
else
integer :: pow0(3), powA(3), nz
double precision :: normA, norm0, C_A(3), overlap_x, overlap_z, overlap_y, c
nz=100
C_A(1) = 0.d0
C_A(2) = 0.d0
C_A(3) = 0.d0
C_A(1) = 0.d0
C_A(2) = 0.d0
C_A(3) = 0.d0
allocate(factor(ao_num))
do i=1,ao_num
l = ao_first_of_shell(ao_shell(i))
factor(i) = (ao_coef_normalized(i,1)+tiny(1.d0))/(ao_coef_normalized(l,1)+tiny(1.d0))
enddo
rc = trexio_write_ao_normalization(f(1), factor)
allocate(factor(ao_num))
do i=1,ao_num
l = ao_first_of_shell(ao_shell(i))
factor(i) = (ao_coef_normalized(i,1)+tiny(1.d0))/(ao_coef_normalized(l,1)+tiny(1.d0))
enddo
rc = trexio_write_ao_normalization(f(1), factor)
deallocate(factor)
endif
call trexio_assert(rc, TREXIO_SUCCESS)
deallocate(factor)
endif