LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00
Code Issues Releases Wiki Activity

Merge with ao_normalized_ordered_....

Browse Source
This commit is contained in:
Thomas Applencourt 2015-05-04 19:05:28 +02:00
commit 1a9ced8f25
19 changed files with 356 additions and 319 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
ocaml/.merlin Normal file
View File

@ -0,0 +1,4 @@
PKG core ZMQ cryptokit
B _build/

7
src/AOs/ASSUMPTIONS.rst
View File

@ -1,8 +1 @@
* The atomic orbitals are normalized:
.. math::
\int \left(\chi_i({\bf r}) \right)^2 dr = 1
* The AO coefficients in the EZFIO files are not necessarily normalized and are normalized after reading
* The AO coefficients and exponents are ordered in increasing order of exponents

90
src/AOs/README.rst
View File

@ -17,21 +17,19 @@ The AO coefficients are normalized as:
{\tilde c}_{ki} = \frac{c_{ki}}{ \int \left( (x-X_A)^a (y-Y_A)^b (z-Z_A)^c e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2} \right)^2} dr
Warning: ``ao_coef`` contains the AO coefficients given in input. These do not
include the normalization constant of the AO. The ``ao_coef_normalized`` includes
this normalization factor.
The AOs are also sorted by increasing exponent to accelerate the calculation of
the two electron integrals.
Assumptions
===========
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* The atomic orbitals are normalized:
.. math::
\int \left(\chi_i({\bf r}) \right)^2 dr = 1
* The AO coefficients in the EZFIO files are not necessarily normalized and are normalized after reading
* The AO coefficients and exponents are ordered in increasing order of exponents
Needed Modules
==============
@ -67,45 +65,41 @@ Documentation
Overlap between atomic basis functions:
:math:`\int \chi_i(r) \chi_j(r) dr)`
`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L21>`_
Coefficients, exponents and powers of x,y and z
`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L62>`_
AO Coefficients, read from input. Those should not be used directly, as
the MOs are expressed on the basis of **normalized** AOs.
`ao_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L157>`_
Transposed ao_coef and ao_expo
`ao_coef_normalized <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L84>`_
Coefficients including the AO normalization
`ao_coef_unnormalized <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L116>`_
Coefficients, exponents and powers of x,y and z as in the EZFIO file
ao_coef(i,j) = coefficient of the jth primitive on the ith ao
`ao_coef_normalized_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L107>`_
Sorted primitives to accelerate 4 index MO transformation
`ao_coef_normalized_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L133>`_
Transposed ao_coef_normalized_ordered
`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L41>`_
AO Exponents read from input
`ao_expo_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L108>`_
Sorted primitives to accelerate 4 index MO transformation
`ao_expo_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L147>`_
Transposed ao_expo_ordered
`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L162>`_
ao_l = l value of the AO: a+b+c in x^a y^b z^c
`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L20>`_
Coefficients, exponents and powers of x,y and z
`ao_expo_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L158>`_
Transposed ao_coef and ao_expo
`ao_expo_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L117>`_
Coefficients, exponents and powers of x,y and z as in the EZFIO file
ao_coef(i,j) = coefficient of the jth primitive on the ith ao
`ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L163>`_
ao_l = l value of the AO: a+b+c in x^a y^b z^c
`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L118>`_
Coefficients, exponents and powers of x,y and z as in the EZFIO file
ao_coef(i,j) = coefficient of the jth primitive on the ith ao
ao_l = l value of the AO: a+b+c in x^a y^b z^c
`ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L119>`_
Coefficients, exponents and powers of x,y and z as in the EZFIO file
ao_coef(i,j) = coefficient of the jth primitive on the ith ao
ao_l = l value of the AO: a+b+c in x^a y^b z^c
`ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L309>`_
`ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L311>`_
Undocumented
`ao_md5 <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L400>`_
`ao_md5 <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L403>`_
MD5 key characteristic of the AO basis
`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L207>`_
`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L209>`_
Index of the nuclei on which the ao is centered
`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L1>`_
@ -115,35 +109,35 @@ Documentation
Number of atomic orbitals
`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L19>`_
Coefficients, exponents and powers of x,y and z
Powers of x,y and z read from input
`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L175>`_
`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L177>`_
Number of primitives per atomic orbital
`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L197>`_
`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L199>`_
Undocumented
`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L198>`_
`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L200>`_
Undocumented
`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L216>`_
`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L218>`_
character corresponding to the "L" value of an AO orbital
`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L229>`_
`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L231>`_
Number of AOs per atom
`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L242>`_
`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L244>`_
List of AOs attached on each atom
`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L260>`_
`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L262>`_
Index of the shell type Aos and of the corresponding Aos
Per convention, for P,D,F and G AOs, we take the index
of the AO with the the corresponding power in the "X" axis
`nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L228>`_
`nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L230>`_
Number of AOs per atom
`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L261>`_
`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L263>`_
Index of the shell type Aos and of the corresponding Aos
Per convention, for P,D,F and G AOs, we take the index
of the AO with the the corresponding power in the "X" axis

20
src/AOs/ao_overlap.irp.f
View File

@ -21,8 +21,8 @@
!$OMP overlap_x,overlap_y, overlap_z, overlap, &
!$OMP alpha, beta,i,j,c) &
!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
!$OMP ao_overlap_x,ao_overlap_y,ao_overlap_z,ao_overlap,ao_num,ao_coef_transp,ao_nucl, &
!$OMP ao_expo_transp,dim1)
!$OMP ao_overlap_x,ao_overlap_y,ao_overlap_z,ao_overlap,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
!$OMP ao_expo_ordered_transp,dim1)
do j=1,ao_num
A_center(1) = nucl_coord( ao_nucl(j), 1 )
A_center(2) = nucl_coord( ao_nucl(j), 2 )
@ -44,12 +44,12 @@
power_B(2) = ao_power( i, 2 )
power_B(3) = ao_power( i, 3 )
do n = 1,ao_prim_num(j)
alpha = ao_expo_transp(n,j)
alpha = ao_expo_ordered_transp(n,j)
!DEC$ VECTOR ALIGNED
do l = 1, ao_prim_num(i)
beta = ao_expo_transp(l,i)
beta = ao_expo_ordered_transp(l,i)
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
c = ao_coef_transp(n,j) * ao_coef_transp(l,i)
c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
ao_overlap(i,j) += c * overlap
ao_overlap_x(i,j) += c * overlap_x
ao_overlap_y(i,j) += c * overlap_y
@ -84,8 +84,8 @@ BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num_align,ao_num) ]
!$OMP overlap_x,overlap_y, overlap_z, overlap, &
!$OMP alpha, beta,i,j,dx) &
!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
!$OMP ao_overlap_abs,ao_num,ao_coef_transp,ao_nucl, &
!$OMP ao_expo_transp,dim1,lower_exp_val)
!$OMP ao_overlap_abs,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
!$OMP ao_expo_ordered_transp,dim1,lower_exp_val)
do j=1,ao_num
A_center(1) = nucl_coord( ao_nucl(j), 1 )
A_center(2) = nucl_coord( ao_nucl(j), 2 )
@ -104,14 +104,14 @@ BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num_align,ao_num) ]
power_B(2) = ao_power( i, 2 )
power_B(3) = ao_power( i, 3 )
do n = 1,ao_prim_num(j)
alpha = ao_expo_transp(n,j)
alpha = ao_expo_ordered_transp(n,j)
!DEC$ VECTOR ALIGNED
do l = 1, ao_prim_num(i)
beta = ao_expo_transp(l,i)
beta = ao_expo_ordered_transp(l,i)
call overlap_x_abs(A_center(1),B_center(1),alpha,beta,power_A(1),power_B(1),overlap_x,lower_exp_val,dx,dim1)
call overlap_x_abs(A_center(2),B_center(2),alpha,beta,power_A(2),power_B(2),overlap_y,lower_exp_val,dx,dim1)
call overlap_x_abs(A_center(3),B_center(3),alpha,beta,power_A(3),power_B(3),overlap_z,lower_exp_val,dx,dim1)
ao_overlap_abs(i,j) += abs(ao_coef_transp(n,j) * ao_coef_transp(l,i)) * overlap_x * overlap_y * overlap_z
ao_overlap_abs(i,j) += abs(ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)) * overlap_x * overlap_y * overlap_z
enddo
enddo
enddo

299
src/AOs/aos.irp.f
View File

@ -1,152 +1,171 @@
BEGIN_PROVIDER [ integer, ao_num ]
&BEGIN_PROVIDER [ integer, ao_num_align ]
implicit none
BEGIN_DOC
! Number of atomic orbitals
END_DOC
ao_num = -1
PROVIDE ezfio_filename
call ezfio_get_ao_basis_ao_num(ao_num)
if (ao_num <= 0) then
stop 'Number of contracted gaussians should be > 0'
endif
integer :: align_double
ao_num_align = align_double(ao_num)
implicit none
BEGIN_DOC
! Number of atomic orbitals
END_DOC
ao_num = -1
PROVIDE ezfio_filename
call ezfio_get_ao_basis_ao_num(ao_num)
if (ao_num <= 0) then
stop 'Number of contracted gaussians should be > 0'
endif
integer :: align_double
ao_num_align = align_double(ao_num)
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_power, (ao_num_align,3) ]
implicit none
BEGIN_DOC
! Powers of x,y and z read from input
END_DOC
PROVIDE ezfio_filename
integer :: i,j,k
integer, allocatable :: ibuffer(:,:)
allocate ( ibuffer(ao_num,3) )
ibuffer = 0
call ezfio_get_ao_basis_ao_power(ibuffer)
ao_power = 0
do j = 1, 3
do i = 1, ao_num
ao_power(i,j) = ibuffer(i,j)
enddo
enddo
deallocate(ibuffer)
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_power, (ao_num_align,3) ]
&BEGIN_PROVIDER [ double precision, ao_expo, (ao_num_align,ao_prim_num_max) ]
&BEGIN_PROVIDER [ double precision, ao_coef, (ao_num_align,ao_prim_num_max) ]
implicit none
BEGIN_DOC
! Coefficients, exponents and powers of x,y and z
END_DOC
PROVIDE ezfio_filename
double precision, allocatable :: buffer(:,:)
allocate ( buffer(ao_num,ao_prim_num_max) )
integer :: ibuffer(ao_num,3)
integer :: i,j,k
character*(128) :: give_ao_character_space
ibuffer = 0
call ezfio_get_ao_basis_ao_power(ibuffer)
ao_power = 0
do j = 1, 3
do i = 1, ao_num
ao_power(i,j) = ibuffer(i,j)
BEGIN_PROVIDER [ double precision, ao_expo, (ao_num_align,ao_prim_num_max) ]
implicit none
BEGIN_DOC
! AO Exponents read from input
END_DOC
PROVIDE ezfio_filename
double precision, allocatable :: buffer(:,:)
allocate ( buffer(ao_num,ao_prim_num_max) )
integer :: i,j,k
ao_expo = 0.d0
buffer = 0.d0
call ezfio_get_ao_basis_ao_expo(buffer)
do j = 1, ao_prim_num_max
do i = 1, ao_num
ao_expo(i,j) = buffer(i,j)
enddo
enddo
enddo
ao_expo = 0.d0
buffer = 0.d0
call ezfio_get_ao_basis_ao_expo(buffer)
do j = 1, ao_prim_num_max
do i = 1, ao_num
ao_expo(i,j) = buffer(i,j)
enddo
enddo
deallocate(buffer)
END_PROVIDER
ao_coef = 0.d0
buffer = 0.d0
call ezfio_get_ao_basis_ao_coef(buffer)
do j = 1, ao_prim_num_max
do i = 1, ao_num
ao_coef(i,j) = buffer(i,j)
BEGIN_PROVIDER [ double precision, ao_coef, (ao_num_align,ao_prim_num_max) ]
implicit none
BEGIN_DOC
! AO Coefficients, read from input. Those should not be used directly, as
! the MOs are expressed on the basis of **normalized** AOs.
END_DOC
PROVIDE ezfio_filename
double precision, allocatable :: buffer(:,:)
allocate ( buffer(ao_num,ao_prim_num_max) )
integer :: i,j,k
ao_coef = 0.d0
buffer = 0.d0
call ezfio_get_ao_basis_ao_coef(buffer)
do j = 1, ao_prim_num_max
do i = 1, ao_num
ao_coef(i,j) = buffer(i,j)
enddo
enddo
enddo
deallocate(buffer)
END_PROVIDER
deallocate(buffer)
BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num_align,ao_prim_num_max) ]
implicit none
BEGIN_DOC
! Coefficients including the AO normalization
END_DOC
double precision :: norm, norm2,overlap_x,overlap_y,overlap_z,C_A(3)
integer :: l, powA(3), nz
integer :: i,j
nz=100
C_A(1) = 0.d0
C_A(2) = 0.d0
C_A(3) = 0.d0
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)/sqrt(norm)
enddo
enddo
END_PROVIDER
! Normalization of the AO coefficients
! ------------------------------------
double precision :: norm, norm2,overlap_x,overlap_y,overlap_z,C_A(3)
integer :: l, powA(3), nz
nz=100
C_A(1) = 0.d0
C_A(2) = 0.d0
C_A(3) = 0.d0
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(i,j) = ao_coef(i,j)/sqrt(norm)
enddo
enddo
! Sorting of the exponents for efficient integral calculations
integer :: iorder(ao_prim_num_max)
double precision :: d(ao_prim_num_max,2)
do i=1,ao_num
do j=1,ao_prim_num(i)
iorder(j) = j
d(j,1) = ao_expo(i,j)
d(j,2) = ao_coef(i,j)
enddo
call dsort(d(1,1),iorder,ao_prim_num(i))
call dset_order(d(1,2),iorder,ao_prim_num(i))
do j=1,ao_prim_num(i)
ao_expo(i,j) = d(j,1)
ao_coef(i,j) = d(j,2)
enddo
enddo
BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered, (ao_num_align,ao_prim_num_max) ]
&BEGIN_PROVIDER [ double precision, ao_expo_ordered, (ao_num_align,ao_prim_num_max) ]
implicit none
BEGIN_DOC
! Sorted primitives to accelerate 4 index MO transformation
END_DOC
integer :: iorder(ao_prim_num_max)
double precision :: d(ao_prim_num_max,2)
integer :: i,j
do i=1,ao_num
do j=1,ao_prim_num(i)
iorder(j) = j
d(j,1) = ao_expo(i,j)
d(j,2) = ao_coef_normalized(i,j)
enddo
call dsort(d(1,1),iorder,ao_prim_num(i))
call dset_order(d(1,2),iorder,ao_prim_num(i))
do j=1,ao_prim_num(i)
ao_expo_ordered(i,j) = d(j,1)
ao_coef_normalized_ordered(i,j) = d(j,2)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_coef_transp, (ao_prim_num_max_align,ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_expo_transp, (ao_prim_num_max_align,ao_num) ]
implicit none
BEGIN_DOC
! Transposed ao_coef and ao_expo
END_DOC
integer :: i,j
do j=1, ao_num
do i=1, ao_prim_num_max
ao_coef_transp(i,j) = ao_coef(j,i)
ao_expo_transp(i,j) = ao_expo(j,i)
BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered_transp, (ao_prim_num_max_align,ao_num) ]
implicit none
BEGIN_DOC
! Transposed ao_coef_normalized_ordered
END_DOC
integer :: i,j
do j=1, ao_num
do i=1, ao_prim_num_max
ao_coef_normalized_ordered_transp(i,j) = ao_coef_normalized_ordered(j,i)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_coef_unnormalized, (ao_num_align,ao_prim_num_max) ]
&BEGIN_PROVIDER [ double precision, ao_expo_unsorted, (ao_num_align,ao_prim_num_max) ]
&BEGIN_PROVIDER [ integer, ao_l, (ao_num) ]
BEGIN_PROVIDER [ double precision, ao_expo_ordered_transp, (ao_prim_num_max_align,ao_num) ]
implicit none
BEGIN_DOC
! Transposed ao_expo_ordered
END_DOC
integer :: i,j
do j=1, ao_num
do i=1, ao_prim_num_max
ao_expo_ordered_transp(i,j) = ao_expo_ordered(j,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_l, (ao_num) ]
&BEGIN_PROVIDER [ character*(128), ao_l_char, (ao_num) ]
implicit none
BEGIN_DOC
! Coefficients, exponents and powers of x,y and z as in the EZFIO file
! ao_coef(i,j) = coefficient of the jth primitive on the ith ao
! ao_l = l value of the AO: a+b+c in x^a y^b z^c
END_DOC
PROVIDE ezfio_filename
double precision, allocatable :: buffer(:,:)
allocate ( buffer(ao_num,ao_prim_num_max) )
integer :: i,j,k
character*(128) :: give_ao_character_space
buffer = 0.d0
call ezfio_get_ao_basis_ao_expo(buffer)
do j = 1, ao_prim_num_max
do i = 1, ao_num
ao_expo_unsorted(i,j) = buffer(i,j)
enddo
enddo
buffer = 0.d0
call ezfio_get_ao_basis_ao_coef(buffer)
do j = 1, ao_prim_num_max
do i = 1, ao_num
ao_coef_unnormalized(i,j) = buffer(i,j)
enddo
enddo
deallocate(buffer)
integer :: i
do i=1,ao_num
ao_l(i) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3)
ao_l_char(i) = l_to_charater(ao_l(i))
@ -154,23 +173,6 @@ END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_coef_transp, (ao_prim_num_max_align,ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_expo_transp, (ao_prim_num_max_align,ao_num) ]
implicit none
BEGIN_DOC
! Transposed ao_coef and ao_expo
END_DOC
integer :: i,j
do j=1, ao_num
do i=1, ao_prim_num_max
ao_coef_transp(i,j) = ao_coef(j,i)
ao_expo_transp(i,j) = ao_expo(j,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_prim_num, (ao_num_align) ]
implicit none
@ -303,10 +305,10 @@ END_PROVIDER
enddo
enddo
END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [ character*(4), ao_l_char_space, (ao_num) ]
BEGIN_PROVIDER [ character*(4), ao_l_char_space, (ao_num) ]
implicit none
integer :: i
character*(4) :: give_ao_character_space
@ -397,6 +399,7 @@ END_PROVIDER
ao_l_char_space(i) = give_ao_character_space
enddo
END_PROVIDER
BEGIN_PROVIDER [ character*(32), ao_md5 ]
BEGIN_DOC
! MD5 key characteristic of the AO basis

58
src/Bielec_integrals/ao_bi_integrals.irp.f
View File

@ -42,24 +42,24 @@ double precision function ao_bielec_integral(i,j,k,l)
do p = 1, ao_prim_num(i)
double precision :: coef1
coef1 = ao_coef_transp(p,i)
coef1 = ao_coef_normalized_ordered_transp(p,i)
do q = 1, ao_prim_num(j)
double precision :: coef2
coef2 = coef1*ao_coef_transp(q,j)
coef2 = coef1*ao_coef_normalized_ordered_transp(q,j)
double precision :: p_inv,q_inv
call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,&
ao_expo_transp(p,i),ao_expo_transp(q,j), &
ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j), &
I_power,J_power,I_center,J_center,dim1)
p_inv = 1.d0/pp
do r = 1, ao_prim_num(k)
double precision :: coef3
coef3 = coef2*ao_coef_transp(r,k)
coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
do s = 1, ao_prim_num(l)
double precision :: coef4
coef4 = coef3*ao_coef_transp(s,l)
coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
double precision :: general_primitive_integral
call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,&
ao_expo_transp(r,k),ao_expo_transp(s,l), &
ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), &
K_power,L_power,K_center,L_center,dim1)
q_inv = 1.d0/qq
integral = general_primitive_integral(dim1, &
@ -82,15 +82,15 @@ double precision function ao_bielec_integral(i,j,k,l)
double precision :: ERI
do p = 1, ao_prim_num(i)
coef1 = ao_coef_transp(p,i)
coef1 = ao_coef_normalized_ordered_transp(p,i)
do q = 1, ao_prim_num(j)
coef2 = coef1*ao_coef_transp(q,j)
coef2 = coef1*ao_coef_normalized_ordered_transp(q,j)
do r = 1, ao_prim_num(k)
coef3 = coef2*ao_coef_transp(r,k)
coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
do s = 1, ao_prim_num(l)
coef4 = coef3*ao_coef_transp(s,l)
coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
integral = ERI( &
ao_expo_transp(p,i),ao_expo_transp(q,j),ao_expo_transp(r,k),ao_expo_transp(s,l),&
ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),&
I_power(1),J_power(1),K_power(1),L_power(1), &
I_power(2),J_power(2),K_power(2),L_power(2), &
I_power(3),J_power(3),K_power(3),L_power(3))
@ -149,12 +149,12 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
schwartz_kl(0,0) = 0.d0
do r = 1, ao_prim_num(k)
coef1 = ao_coef_transp(r,k)*ao_coef_transp(r,k)
coef1 = ao_coef_normalized_ordered_transp(r,k)*ao_coef_normalized_ordered_transp(r,k)
schwartz_kl(0,r) = 0.d0
do s = 1, ao_prim_num(l)
coef2 = coef1 * ao_coef_transp(s,l) * ao_coef_transp(s,l)
coef2 = coef1 * ao_coef_normalized_ordered_transp(s,l) * ao_coef_normalized_ordered_transp(s,l)
call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,&
ao_expo_transp(r,k),ao_expo_transp(s,l), &
ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), &
K_power,L_power,K_center,L_center,dim1)
q_inv = 1.d0/qq
schwartz_kl(s,r) = general_primitive_integral(dim1, &
@ -168,13 +168,13 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
do p = 1, ao_prim_num(i)
double precision :: coef1
coef1 = ao_coef_transp(p,i)
coef1 = ao_coef_normalized_ordered_transp(p,i)
do q = 1, ao_prim_num(j)
double precision :: coef2
coef2 = coef1*ao_coef_transp(q,j)
coef2 = coef1*ao_coef_normalized_ordered_transp(q,j)
double precision :: p_inv,q_inv
call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,&
ao_expo_transp(p,i),ao_expo_transp(q,j), &
ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j), &
I_power,J_power,I_center,J_center,dim1)
p_inv = 1.d0/pp
schwartz_ij = general_primitive_integral(dim1, &
@ -189,16 +189,16 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
cycle
endif
double precision :: coef3
coef3 = coef2*ao_coef_transp(r,k)
coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
do s = 1, ao_prim_num(l)
double precision :: coef4
if (schwartz_kl(s,r)*schwartz_ij < thresh) then
cycle
endif
coef4 = coef3*ao_coef_transp(s,l)
coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
double precision :: general_primitive_integral
call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,&
ao_expo_transp(r,k),ao_expo_transp(s,l), &
ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), &
K_power,L_power,K_center,L_center,dim1)
q_inv = 1.d0/qq
integral = general_primitive_integral(dim1, &
@ -222,12 +222,12 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
schwartz_kl(0,0) = 0.d0
do r = 1, ao_prim_num(k)
coef1 = ao_coef_transp(r,k)*ao_coef_transp(r,k)
coef1 = ao_coef_normalized_ordered_transp(r,k)*ao_coef_normalized_ordered_transp(r,k)
schwartz_kl(0,r) = 0.d0
do s = 1, ao_prim_num(l)
coef2 = coef1*ao_coef_transp(s,l)*ao_coef_transp(s,l)
coef2 = coef1*ao_coef_normalized_ordered_transp(s,l)*ao_coef_normalized_ordered_transp(s,l)
schwartz_kl(s,r) = ERI( &
ao_expo_transp(r,k),ao_expo_transp(s,l),ao_expo_transp(r,k),ao_expo_transp(s,l),&
ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),&
K_power(1),L_power(1),K_power(1),L_power(1), &
K_power(2),L_power(2),K_power(2),L_power(2), &
K_power(3),L_power(3),K_power(3),L_power(3)) * &
@ -238,11 +238,11 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
enddo
do p = 1, ao_prim_num(i)
coef1 = ao_coef_transp(p,i)
coef1 = ao_coef_normalized_ordered_transp(p,i)
do q = 1, ao_prim_num(j)
coef2 = coef1*ao_coef_transp(q,j)
coef2 = coef1*ao_coef_normalized_ordered_transp(q,j)
schwartz_ij = ERI( &
ao_expo_transp(p,i),ao_expo_transp(q,j),ao_expo_transp(p,i),ao_expo_transp(q,j),&
ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),&
I_power(1),J_power(1),I_power(1),J_power(1), &
I_power(2),J_power(2),I_power(2),J_power(2), &
I_power(3),J_power(3),I_power(3),J_power(3))*coef2*coef2
@ -253,14 +253,14 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
if (schwartz_kl(0,r)*schwartz_ij < thresh) then
cycle
endif
coef3 = coef2*ao_coef_transp(r,k)
coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
do s = 1, ao_prim_num(l)
if (schwartz_kl(s,r)*schwartz_ij < thresh) then
cycle
endif
coef4 = coef3*ao_coef_transp(s,l)
coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
integral = ERI( &
ao_expo_transp(p,i),ao_expo_transp(q,j),ao_expo_transp(r,k),ao_expo_transp(s,l),&
ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),&
I_power(1),J_power(1),K_power(1),L_power(1), &
I_power(2),J_power(2),K_power(2),L_power(2), &
I_power(3),J_power(3),K_power(3),L_power(3))

35
src/Determinants/H_apply.irp.f
View File

@ -181,8 +181,43 @@ subroutine copy_H_apply_buffer_to_wf
call normalize(psi_coef,N_det)
SOFT_TOUCH N_det psi_det psi_coef
call debug_unicity_of_determinants
end
subroutine debug_unicity_of_determinants
implicit none
BEGIN_DOC
! This subroutine checks that there are no repetitions in the wave function
END_DOC
logical :: same, failed
integer :: i,k
print *, "======= DEBUG UNICITY ========="
failed = .False.
do i=2,N_det
same = .True.
do k=1,N_int
if ( psi_det_sorted_bit(k,1,i) /= psi_det_sorted_bit(k,1,i-1) ) then
same = .False.
exit
endif
if ( psi_det_sorted_bit(k,2,i) /= psi_det_sorted_bit(k,2,i-1) ) then
same = .False.
exit
endif
enddo
if (same) then
failed = .True.
call debug_det(psi_det_sorted_bit(1,1,i))
endif
enddo
if (failed) then
print *, '======= Determinants not unique : Failed ! ========='
stop
else
print *, '======= Determinants are unique : OK ! ========='
endif
end
subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
use bitmasks

5
src/Determinants/README.rst
View File

@ -45,7 +45,10 @@ Documentation
after calling this function.
After calling this subroutine, N_det, psi_det and psi_coef need to be touched
`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L187>`_
`debug_unicity_of_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L187>`_
This subroutine checks that there are no repetitions in the wave function
`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L222>`_
Fill the H_apply buffer with determiants for CISD
`h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L15>`_

3
src/Determinants/diagonalize_CI_SC2.irp.f
View File

@ -35,8 +35,7 @@ END_PROVIDER
do i=1,N_det
CI_SC2_eigenvectors(i,j) = psi_coef(i,j)
enddo
! TODO : check comment
! CI_SC2_electronic_energy(j) = CI_electronic_energy(j)
CI_SC2_electronic_energy(j) = CI_electronic_energy(j)
enddo
call CISD_SC2(psi_det,CI_SC2_eigenvectors,CI_SC2_electronic_energy, &

4
src/Determinants/filter_connected.irp.f
View File

@ -235,8 +235,8 @@ subroutine filter_connected_davidson(key1,key2,Nint,sze,idx)
else if (Nint==3) then
!DIR$ LOOP COUNT (1000)
i = idx(0)
!DIR$ LOOP COUNT (1000)
do j_int=1,N_con_int
itmp = det_connections(j_int,i)
do while (itmp /= 0_8)
@ -261,8 +261,8 @@ subroutine filter_connected_davidson(key1,key2,Nint,sze,idx)
else
!DIR$ LOOP COUNT (1000)
i = idx(0)
!DIR$ LOOP COUNT (1000)
do j_int=1,N_con_int
itmp = det_connections(j_int,i)
do while (itmp /= 0_8)

2
src/Determinants/save_for_casino.irp.f
View File

@ -161,7 +161,7 @@ subroutine save_casino
if (ao_l(i) == ao_power(i,1)) then
do j=1,ao_prim_num(i)
l+=1
rtmp(l) = ao_coef(i,ao_prim_num(i)-j+1)
rtmp(l) = ao_coef_normalized(i,ao_prim_num(i))
enddo
endif
enddo

4
src/MOs/ASSUMPTIONS.rst
View File

@ -0,0 +1,4 @@
ASSUMPTONS
==========
* The AO basis functions are normalized.

2
src/MOs/README.rst
View File

@ -8,6 +8,8 @@ Molecular orbitals are expressed as
\phi_k({\bf r}) = \sum_i C_{ik} \chi_k({\bf r})
where :math:`\chi_k` are *normalized* atomic basis set.
The current set of molecular orbitals has a label ``mo_label``.
When the orbitals are modified, the label should also be updated to keep
everything consistent.

4
src/Molden/print_mo.irp.f
View File

@ -92,9 +92,9 @@ subroutine write_Ao_basis(i_unit_output)
do k = 1, ao_prim_num(i_ao)
i_prim +=1
if(i_prim.lt.100)then
write(i_unit_output,'(4X,I3,3X,A1,6X,I2,6X,F16.7,2X,F16.12)')i_shell,character_shell,i_prim,ao_expo_unsorted(i_ao,k),ao_coef_unnormalized(i_ao,k)
write(i_unit_output,'(4X,I3,3X,A1,6X,I2,6X,F16.7,2X,F16.12)')i_shell,character_shell,i_prim,ao_expo(i_ao,k),ao_coef(i_ao,k)
else
write(i_unit_output,'(4X,I3,3X,A1,5X,I3,6X,F16.7,2X,F16.12)')i_shell,character_shell,i_prim,ao_expo_unsorted(i_ao,k),ao_coef_unnormalized(i_ao,k)
write(i_unit_output,'(4X,I3,3X,A1,5X,I3,6X,F16.7,2X,F16.12)')i_shell,character_shell,i_prim,ao_expo(i_ao,k),ao_coef(i_ao,k)
endif
enddo
write(i_unit_output,*)''

10
src/MonoInts/kin_ao_ints.irp.f
View File

@ -36,8 +36,8 @@
!$OMP alpha, beta,i,j,c,d_a_2,d_2,deriv_tmp, &
!$OMP overlap_x0,overlap_y0,overlap_z0) &
!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
!$OMP ao_deriv2_x,ao_deriv2_y,ao_deriv2_z,ao_num,ao_coef_transp,ao_nucl, &
!$OMP ao_expo_transp,dim1)
!$OMP ao_deriv2_x,ao_deriv2_y,ao_deriv2_z,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
!$OMP ao_expo_ordered_transp,dim1)
do j=1,ao_num
A_center(1) = nucl_coord( ao_nucl(j), 1 )
A_center(2) = nucl_coord( ao_nucl(j), 2 )
@ -58,12 +58,12 @@
power_B(2) = ao_power( i, 2 )
power_B(3) = ao_power( i, 3 )
do n = 1,ao_prim_num(j)
alpha = ao_expo_transp(n,j)
alpha = ao_expo_ordered_transp(n,j)
!DEC$ VECTOR ALIGNED
do l = 1, ao_prim_num(i)
beta = ao_expo_transp(l,i)
beta = ao_expo_ordered_transp(l,i)
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x0,overlap_y0,overlap_z0,overlap,dim1)
c = ao_coef_transp(n,j) * ao_coef_transp(l,i)
c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
! if (abs(c) < 1.d-8) then
! cycle
! endif

74
src/MonoInts/pot_ao_ints.irp.f
View File

@ -25,7 +25,7 @@
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, &
!$OMP num_A,num_B,Z,c,n_pt_in) &
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_transp,ao_power,ao_nucl,nucl_coord,ao_coef_transp, &
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
!$OMP n_pt_max_integrals,ao_nucl_elec_integral,nucl_num,nucl_charge)
n_pt_in = n_pt_max_integrals
@ -33,39 +33,39 @@
!$OMP DO SCHEDULE (guided)
do j = 1, ao_num
num_A = ao_nucl(j)
power_A(1:3)= ao_power(j,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
do i = 1, ao_num
num_B = ao_nucl(i)
power_B(1:3)= ao_power(i,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
do l=1,ao_prim_num(j)
alpha = ao_expo_transp(l,j)
do m=1,ao_prim_num(i)
beta = ao_expo_transp(m,i)
double precision :: c
c = 0.d0
do k = 1, nucl_num
double precision :: Z
Z = nucl_charge(k)
C_center(1:3) = nucl_coord(k,1:3)
c = c - Z*NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in)
num_A = ao_nucl(j)
power_A(1:3)= ao_power(j,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
do i = 1, ao_num
num_B = ao_nucl(i)
power_B(1:3)= ao_power(i,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
do l=1,ao_prim_num(j)
alpha = ao_expo_ordered_transp(l,j)
do m=1,ao_prim_num(i)
beta = ao_expo_ordered_transp(m,i)
double precision :: c
c = 0.d0
do k = 1, nucl_num
double precision :: Z
Z = nucl_charge(k)
C_center(1:3) = nucl_coord(k,1:3)
c = c - Z*NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in)
enddo
ao_nucl_elec_integral(i,j) = ao_nucl_elec_integral(i,j) + &
ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
enddo
enddo
ao_nucl_elec_integral(i,j) = ao_nucl_elec_integral(i,j) + &
ao_coef_transp(l,j)*ao_coef_transp(m,i)*c
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
@ -98,7 +98,7 @@
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,l,m,alpha,beta,A_center,B_center,power_A,power_B, &
!$OMP num_A,num_B,c,n_pt_in) &
!$OMP SHARED (k,ao_num,ao_prim_num,ao_expo_transp,ao_power,ao_nucl,nucl_coord,ao_coef_transp, &
!$OMP SHARED (k,ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
!$OMP n_pt_max_integrals,ao_nucl_elec_integral_per_atom,nucl_num,C_center)
n_pt_in = n_pt_max_integrals
!$OMP DO SCHEDULE (guided)
@ -122,11 +122,11 @@
B_center(3) = nucl_coord(num_B,3)
c = 0.d0
do l=1,ao_prim_num(j)
alpha = ao_expo_transp(l,j)
alpha = ao_expo_ordered_transp(l,j)
do m=1,ao_prim_num(i)
beta = ao_expo_transp(m,i)
beta = ao_expo_ordered_transp(m,i)
c = c + NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in) &
* ao_coef_transp(l,j)*ao_coef_transp(m,i)
* ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)
enddo
enddo
ao_nucl_elec_integral_per_atom(i,j,k) = -c

30
src/MonoInts/spread_dipole_ao.irp.f
View File

@ -26,8 +26,8 @@
!$OMP overlap_x,overlap_y, overlap_z, overlap, &
!$OMP alpha, beta,i,j,dx,tmp,c,accu_x,accu_y,accu_z) &
!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
!$OMP ao_spread_x,ao_spread_y,ao_spread_z,ao_num,ao_coef_transp,ao_nucl, &
!$OMP ao_expo_transp,dim1,lower_exp_val)
!$OMP ao_spread_x,ao_spread_y,ao_spread_z,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
!$OMP ao_expo_ordered_transp,dim1,lower_exp_val)
do j=1,ao_num
A_center(1) = nucl_coord( ao_nucl(j), 1 )
A_center(2) = nucl_coord( ao_nucl(j), 2 )
@ -48,11 +48,11 @@
accu_y = 0.d0
accu_z = 0.d0
do n = 1,ao_prim_num(j)
alpha = ao_expo_transp(n,j)
alpha = ao_expo_ordered_transp(n,j)
!DEC$ VECTOR ALIGNED
do l = 1, ao_prim_num(i)
c = ao_coef_transp(n,j)*ao_coef_transp(l,i)
beta = ao_expo_transp(l,i)
c = ao_coef_normalized_ordered_transp(n,j)*ao_coef_normalized_ordered_transp(l,i)
beta = ao_expo_ordered_transp(l,i)
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
call overlap_bourrin_spread(A_center(1),B_center(1),alpha,beta,power_A(1),power_B(1),tmp,lower_exp_val,dx,dim1)
accu_x += c*(tmp*overlap_y*overlap_z)
@ -100,8 +100,8 @@
!$OMP overlap_x,overlap_y, overlap_z, overlap, &
!$OMP alpha, beta,i,j,dx,tmp,c,accu_x,accu_y,accu_z) &
!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
!$OMP ao_dipole_x,ao_dipole_y,ao_dipole_z,ao_num,ao_coef_transp,ao_nucl, &
!$OMP ao_expo_transp,dim1,lower_exp_val)
!$OMP ao_dipole_x,ao_dipole_y,ao_dipole_z,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
!$OMP ao_expo_ordered_transp,dim1,lower_exp_val)
do j=1,ao_num
A_center(1) = nucl_coord( ao_nucl(j), 1 )
A_center(2) = nucl_coord( ao_nucl(j), 2 )
@ -122,11 +122,11 @@
accu_y = 0.d0
accu_z = 0.d0
do n = 1,ao_prim_num(j)
alpha = ao_expo_transp(n,j)
alpha = ao_expo_ordered_transp(n,j)
!DEC$ VECTOR ALIGNED
do l = 1, ao_prim_num(i)
beta = ao_expo_transp(l,i)
c = ao_coef_transp(l,i)*ao_coef_transp(n,j)
beta = ao_expo_ordered_transp(l,i)
c = ao_coef_normalized_ordered_transp(l,i)*ao_coef_normalized_ordered_transp(n,j)
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
call overlap_bourrin_dipole(A_center(1),B_center(1),alpha,beta,power_A(1),power_B(1),tmp,lower_exp_val,dx,dim1)
@ -174,8 +174,8 @@
!$OMP overlap_x,overlap_y, overlap_z, overlap, &
!$OMP alpha, beta,i,j,dx,tmp,c,i_component,accu_x,accu_y,accu_z) &
!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
!$OMP ao_deriv_1_x,ao_deriv_1_y,ao_deriv_1_z,ao_num,ao_coef_transp,ao_nucl, &
!$OMP ao_expo_transp,dim1,lower_exp_val)
!$OMP ao_deriv_1_x,ao_deriv_1_y,ao_deriv_1_z,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
!$OMP ao_expo_ordered_transp,dim1,lower_exp_val)
do j=1,ao_num
A_center(1) = nucl_coord( ao_nucl(j), 1 )
A_center(2) = nucl_coord( ao_nucl(j), 2 )
@ -196,12 +196,12 @@
accu_y = 0.d0
accu_z = 0.d0
do n = 1,ao_prim_num(j)
alpha = ao_expo_transp(n,j)
alpha = ao_expo_ordered_transp(n,j)
!DEC$ VECTOR ALIGNED
do l = 1, ao_prim_num(i)
beta = ao_expo_transp(l,i)
beta = ao_expo_ordered_transp(l,i)
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
c = ao_coef_transp(l,i) * ao_coef_transp(n,j)
c = ao_coef_normalized_ordered_transp(l,i) * ao_coef_normalized_ordered_transp(n,j)
i_component = 1
call overlap_bourrin_deriv_x(i_component,A_center,B_center,alpha,beta,power_A,power_B,dx,lower_exp_val,tmp,dim1)
accu_x += c*(tmp*overlap_y*overlap_z)

16
src/Properties/delta_rho.irp.f
View File

@ -79,7 +79,7 @@ BEGIN_PROVIDER [ double precision, ao_integrated_delta_rho_all_points, (ao_num_a
!$OMP PARALLEL DO DEFAULT(none) &
!$OMP PRIVATE(i,j,n,l,A_center,power_A,B_center,power_B,accu_z, &
!$OMP overlap_x,overlap_y,overlap_z,overlap,c,alpha,beta) &
!$OMP SHARED(ao_num,nucl_coord,ao_nucl,ao_power,ao_prim_num,ao_expo_transp,ao_coef_transp, &
!$OMP SHARED(ao_num,nucl_coord,ao_nucl,ao_power,ao_prim_num,ao_expo_ordered_transp,ao_coef_normalized_ordered_transp, &
!$OMP ao_integrated_delta_rho_all_points,N_z_pts,dim1,i_z,z,delta_z)
do j=1,ao_num
A_center(1) = nucl_coord( ao_nucl(j), 1 )
@ -98,12 +98,12 @@ BEGIN_PROVIDER [ double precision, ao_integrated_delta_rho_all_points, (ao_num_a
accu_z = 0.d0
do n = 1,ao_prim_num(j)
alpha = ao_expo_transp(n,j)
alpha = ao_expo_ordered_transp(n,j)
do l = 1, ao_prim_num(i)
beta = ao_expo_transp(l,i)
beta = ao_expo_ordered_transp(l,i)
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
c = ao_coef_transp(n,j) * ao_coef_transp(l,i)
c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
accu_z += c* overlap_x * overlap_y * SABpartial(z,z+delta_z,A_center,B_center,power_A,power_B,alpha,beta)
enddo
enddo
@ -147,7 +147,7 @@ BEGIN_PROVIDER [ double precision, ao_integrated_delta_rho_one_point, (ao_num_al
!$OMP PARALLEL DO DEFAULT(none) &
!$OMP PRIVATE(i,j,n,l,A_center,power_A,B_center,power_B,accu_z, &
!$OMP overlap_x,overlap_y,overlap_z,overlap,c,alpha,beta) &
!$OMP SHARED(ao_num,nucl_coord,ao_nucl,ao_power,ao_prim_num,ao_expo_transp,ao_coef_transp, &
!$OMP SHARED(ao_num,nucl_coord,ao_nucl,ao_power,ao_prim_num,ao_expo_ordered_transp,ao_coef_normalized_ordered_transp, &
!$OMP ao_integrated_delta_rho_one_point,dim1,z,delta_z)
do j=1,ao_num
A_center(1) = nucl_coord( ao_nucl(j), 1 )
@ -166,12 +166,12 @@ BEGIN_PROVIDER [ double precision, ao_integrated_delta_rho_one_point, (ao_num_al
accu_z = 0.d0
do n = 1,ao_prim_num(j)
alpha = ao_expo_transp(n,j)
alpha = ao_expo_ordered_transp(n,j)
do l = 1, ao_prim_num(i)
beta = ao_expo_transp(l,i)
beta = ao_expo_ordered_transp(l,i)
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
c = ao_coef_transp(n,j) * ao_coef_transp(l,i)
c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
accu_z += c* overlap_x * overlap_y * SABpartial(z,z+delta_z,A_center,B_center,power_A,power_B,alpha,beta)
enddo
enddo

8
src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f
View File

@ -84,7 +84,7 @@
!$OMP num_A,num_B,Z,c,n_pt_in, &
!$OMP v_k_dump,n_k_dump, dz_k_dump, n_kl_dump, v_kl_dump, dz_kl_dump, &
!$OMP wall_0,wall_2,thread_num, output_monoints) &
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_transp,ao_power,ao_nucl,nucl_coord,ao_coef_transp, &
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
!$OMP ao_nucl_elec_integral_pseudo,nucl_num,nucl_charge, &
!$OMP klocmax,lmax,kmax,v_k,n_k, dz_k, n_kl, v_kl, dz_kl, &
!$OMP wall_1)
@ -104,10 +104,10 @@
B_center(1:3) = nucl_coord(num_B,1:3)
do l=1,ao_prim_num(j)
alpha = ao_expo_transp(l,j)
alpha = ao_expo_ordered_transp(l,j)
do m=1,ao_prim_num(i)
beta = ao_expo_transp(m,i)
beta = ao_expo_ordered_transp(m,i)
double precision :: c
c = 0.d0
@ -133,7 +133,7 @@
enddo
ao_nucl_elec_integral_pseudo(i,j) = ao_nucl_elec_integral_pseudo(i,j) + &
ao_coef_transp(l,j)*ao_coef_transp(m,i)*c
ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
enddo
enddo
enddo