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Fixed problems with trexio files coming from cp2k

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This commit is contained in:
Anthony Scemama 2024-11-27 14:19:53 +01:00
parent c35278cddb
commit 7a0194d576
2 changed files with 20 additions and 17 deletions
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13
scripts/qp_import_trexio.py
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@ -160,7 +160,6 @@ def write_ezfio(trexio_filename, filename):
ezfio.set_basis_shell_ang_mom(ang_mom) ezfio.set_basis_shell_ang_mom(ang_mom)
ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ]) ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ])
ezfio.set_basis_prim_expo(exponent) ezfio.set_basis_prim_expo(exponent)
ezfio.set_basis_prim_coef(coefficient)
nucl_shell_num = [] nucl_shell_num = []
prev = None prev = None
@ -194,6 +193,10 @@ def write_ezfio(trexio_filename, filename):
shell_factor = trexio.read_basis_shell_factor(trexio_file) shell_factor = trexio.read_basis_shell_factor(trexio_file)
prim_factor = trexio.read_basis_prim_factor(trexio_file) prim_factor = trexio.read_basis_prim_factor(trexio_file)
for i,p in enumerate(prim_factor):
coefficient[i] *= prim_factor[i]
ezfio.set_ao_basis_primitives_normalized(False)
ezfio.set_basis_prim_coef(coefficient)
elif basis_type.lower() == "numerical": elif basis_type.lower() == "numerical":
@ -245,7 +248,6 @@ def write_ezfio(trexio_filename, filename):
ezfio.set_basis_nucleus_shell_num(nucl_shell_num) ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
shell_factor = trexio.read_basis_shell_factor(trexio_file) shell_factor = trexio.read_basis_shell_factor(trexio_file)
prim_factor = [1.]*prim_num
else: else:
raise TypeError raise TypeError
@ -387,10 +389,11 @@ def write_ezfio(trexio_filename, filename):
# Renormalize MO coefs if needed # Renormalize MO coefs if needed
if trexio.has_ao_normalization(trexio_file_cart): if trexio.has_ao_normalization(trexio_file_cart):
ezfio.set_ao_basis_ao_normalized(False)
norm = trexio.read_ao_normalization(trexio_file_cart) norm = trexio.read_ao_normalization(trexio_file_cart)
for j in range(mo_num): # for j in range(mo_num):
for i,f in enumerate(norm): # for i,f in enumerate(norm):
MoMatrix[i,j] *= f # MoMatrix[i,j] *= f
ezfio.set_mo_basis_mo_coef(MoMatrix) ezfio.set_mo_basis_mo_coef(MoMatrix)
mo_occ = [ 0. for i in range(mo_num) ] mo_occ = [ 0. for i in range(mo_num) ]

24
src/ao_basis/aos.irp.f
View File

@ -55,9 +55,6 @@ END_PROVIDER
do i=1,ao_num do i=1,ao_num
! powA(1) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3)
! powA(2) = 0
! powA(3) = 0
powA(1) = ao_power(i,1) powA(1) = ao_power(i,1)
powA(2) = ao_power(i,2) powA(2) = ao_power(i,2)
powA(3) = ao_power(i,3) powA(3) = ao_power(i,3)
@ -76,16 +73,19 @@ END_PROVIDER
endif endif
! Normalization of the contracted basis functions ! Normalization of the contracted basis functions
if (ao_normalized) then norm = 0.d0
norm = 0.d0 do j=1,ao_prim_num(i)
do j=1,ao_prim_num(i) do k=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)
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)
norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k) enddo
enddo enddo
ao_coef_normalization_factor(i) = 1.d0/dsqrt(norm)
if (.not.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)
enddo enddo
ao_coef_normalization_factor(i) = 1.d0/dsqrt(norm)
else
ao_coef_normalization_factor(i) = 1.d0 ao_coef_normalization_factor(i) = 1.d0
endif endif
enddo enddo