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Introducing slowly shells in basis

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This commit is contained in:
Anthony Scemama 2022-09-14 18:25:11 +02:00
parent da9b7fb8ca
commit d4dc02363e
4 changed files with 134 additions and 90 deletions
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5
src/ao_basis/EZFIO.cfg
View File

@ -36,13 +36,13 @@ interface: ezfio, provider
type: double precision
doc: Primitive coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
interface: ezfio, provider
interface: ezfio
[ao_expo]
type: double precision
doc: Exponents for each primitive of each |AO|
size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
interface: ezfio, provider
interface: ezfio
[ao_md5]
type: character*(32)
@ -67,3 +67,4 @@ doc: Use normalized primitive functions
interface: ezfio, provider
default: true

59
src/ao_basis/aos.irp.f
View File

@ -1,11 +1,3 @@
BEGIN_PROVIDER [ integer, ao_prim_num_max ]
implicit none
BEGIN_DOC
! Max number of primitives.
END_DOC
ao_prim_num_max = maxval(ao_prim_num)
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_shell, (ao_num) ]
implicit none
BEGIN_DOC
@ -23,6 +15,32 @@ BEGIN_PROVIDER [ integer, ao_shell, (ao_num) ]
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_coef , (ao_num,ao_prim_num_max) ]
&BEGIN_PROVIDER [ double precision, ao_expo , (ao_num,ao_prim_num_max) ]
implicit none
BEGIN_DOC
! Primitive coefficients and exponents for each atomic orbital. Copied from shell info.
END_DOC
integer :: i, l
do i=1,ao_num
l = ao_shell(i)
ao_coef(i,:) = shell_coef(l,:)
ao_expo(i,:) = shell_expo(l,:)
end do
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_prim_num_max ]
implicit none
BEGIN_DOC
! Max number of primitives.
END_DOC
ao_prim_num_max = shell_prim_num_max
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_first_of_shell, (shell_num) ]
implicit none
BEGIN_DOC
@ -44,20 +62,20 @@ END_PROVIDER
BEGIN_DOC
! Coefficients including the |AO| normalization
END_DOC
do i=1,ao_num
l = ao_shell(i)
ao_coef_normalized(i,:) = shell_coef(l,:) * shell_normalization_factor(l)
end do
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
ao_coef_normalized = 0.d0
C_A = 0.d0
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(2) = ao_power(i,2)
powA(3) = ao_power(i,3)
@ -67,18 +85,9 @@ END_PROVIDER
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
else
do j=1,ao_prim_num(i)
ao_coef_normalized(i,j) = ao_coef(i,j)
ao_coef_normalized(i,j) = ao_coef_normalized(i,j)/dsqrt(norm)
enddo
endif
powA(1) = ao_power(i,1)
powA(2) = ao_power(i,2)
powA(3) = ao_power(i,3)
! Normalization of the contracted basis functions
if (ao_normalized) then
norm = 0.d0

1
src/basis/EZFIO.cfg
View File

@ -72,4 +72,3 @@ doc: Exponents in the shell
size: (basis.prim_num)
interface: ezfio, provider

159
src/basis/basis.irp.f
View File

@ -1,67 +1,11 @@
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 (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)
BEGIN_PROVIDER [ integer, shell_prim_num_max ]
implicit none
BEGIN_DOC
! Max number of primitives.
END_DOC
shell_prim_num_max = maxval(shell_prim_num)
END_PROVIDER
BEGIN_PROVIDER [ double precision, prim_normalization_factor , (prim_num) ]
implicit none
BEGIN_DOC
@ -120,3 +64,94 @@ BEGIN_PROVIDER [ double precision, prim_normalization_factor , (prim_num) ]
call write_time(6)
END_PROVIDER
BEGIN_PROVIDER [ double precision, shell_coef , (shell_num, shell_prim_num_max) ]
&BEGIN_PROVIDER [ double precision, shell_expo , (shell_num, shell_prim_num_max) ]
implicit none
BEGIN_DOC
! Primitive coefficients and exponents for each shell.
END_DOC
integer :: i, idx
integer :: count(shell_num)
count(:) = 0
do i=1, prim_num
idx = shell_index(i)
count(idx) += 1
shell_coef(idx, count(idx)) = prim_coef(i)
shell_expo(idx, count(idx)) = prim_expo(i)
end do
END_PROVIDER
BEGIN_PROVIDER [ double precision, shell_coef_normalized, (shell_num,shell_prim_num_max) ]
&BEGIN_PROVIDER [ double precision, shell_normalization_factor, (shell_num) ]
implicit none
BEGIN_DOC
! Coefficients including the |shell| normalization
END_DOC
logical :: has
PROVIDE ezfio_filename
shell_normalization_factor(:) = 1.d0
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)
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)
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 = 0.d0
powA = 0
shell_coef_normalized = 0.d0
do i=1,shell_num
powA(1) = shell_ang_mom(i)
! Normalization of the primitives
if (primitives_normalized) then
do j=1,shell_prim_num(i)
call overlap_gaussian_xyz(C_A,C_A,shell_expo(i,j),shell_expo(i,j), &
powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
shell_coef_normalized(i,j) = shell_coef(i,j)/dsqrt(norm)
enddo
else
do j=1,shell_prim_num(i)
shell_coef_normalized(i,j) = shell_coef(i,j)
enddo
endif
! Normalization of the contracted basis functions
norm = 0.d0
do j=1,shell_prim_num(i)
do k=1,shell_prim_num(i)
call overlap_gaussian_xyz(C_A,C_A,shell_expo(i,j),shell_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
norm = norm+c*shell_coef_normalized(i,j)*shell_coef_normalized(i,k)
enddo
enddo
shell_normalization_factor(i) *= 1.d0/dsqrt(norm)
enddo
END_PROVIDER