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Changed ao_coef to ao_coef_normalized_ordered

This commit is contained in:
Anthony Scemama 2015-04-24 21:45:18 +02:00
parent 030c89b957
commit 14d59648af
18 changed files with 323 additions and 286 deletions
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4
ocaml/.merlin Normal file
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@ -0,0 +1,4 @@
PKG core ZMQ cryptokit
B _build/

7
src/AOs/ASSUMPTIONS.rst
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@ -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 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
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@ -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 {\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 Assumptions
=========== ===========
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. 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 Needed Modules
============== ==============
@ -70,45 +68,41 @@ Documentation
Overlap between atomic basis functions: Overlap between atomic basis functions:
:math:`\int \chi_i(r) \chi_j(r) dr)` :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>`_ `ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L62>`_
Coefficients, exponents and powers of x,y and z 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>`_ `ao_coef_normalized <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L84>`_
Transposed ao_coef and ao_expo Coefficients including the AO normalization
`ao_coef_unnormalized <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L116>`_ `ao_coef_normalized_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L107>`_
Coefficients, exponents and powers of x,y and z as in the EZFIO file Sorted primitives to accelerate 4 index MO transformation
ao_coef(i,j) = coefficient of the jth primitive on the ith ao
`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_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>`_ `ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L163>`_
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 = l value of the AO: a+b+c in x^a y^b z^c 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>`_ `ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L311>`_
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>`_
Undocumented 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 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 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>`_ `ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L1>`_
@ -118,35 +112,35 @@ Documentation
Number of atomic orbitals Number of atomic orbitals
`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L19>`_ `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 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 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 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 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 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 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 Index of the shell type Aos and of the corresponding Aos
Per convention, for P,D,F and G AOs, we take the index 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 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 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 Index of the shell type Aos and of the corresponding Aos
Per convention, for P,D,F and G AOs, we take the index 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 of the AO with the the corresponding power in the "X" axis

20
src/AOs/ao_overlap.irp.f
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@ -21,8 +21,8 @@
!$OMP overlap_x,overlap_y, overlap_z, overlap, & !$OMP overlap_x,overlap_y, overlap_z, overlap, &
!$OMP alpha, beta,i,j,c) & !$OMP alpha, beta,i,j,c) &
!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, & !$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_overlap_x,ao_overlap_y,ao_overlap_z,ao_overlap,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
!$OMP ao_expo_transp,dim1) !$OMP ao_expo_ordered_transp,dim1)
do j=1,ao_num do j=1,ao_num
A_center(1) = nucl_coord( ao_nucl(j), 1 ) A_center(1) = nucl_coord( ao_nucl(j), 1 )
A_center(2) = nucl_coord( ao_nucl(j), 2 ) A_center(2) = nucl_coord( ao_nucl(j), 2 )
@ -44,12 +44,12 @@
power_B(2) = ao_power( i, 2 ) power_B(2) = ao_power( i, 2 )
power_B(3) = ao_power( i, 3 ) power_B(3) = ao_power( i, 3 )
do n = 1,ao_prim_num(j) do n = 1,ao_prim_num(j)
alpha = ao_expo_transp(n,j) alpha = ao_expo_ordered_transp(n,j)
!DEC$ VECTOR ALIGNED !DEC$ VECTOR ALIGNED
do l = 1, ao_prim_num(i) 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) 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(i,j) += c * overlap
ao_overlap_x(i,j) += c * overlap_x ao_overlap_x(i,j) += c * overlap_x
ao_overlap_y(i,j) += c * overlap_y 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 overlap_x,overlap_y, overlap_z, overlap, &
!$OMP alpha, beta,i,j,dx) & !$OMP alpha, beta,i,j,dx) &
!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, & !$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
!$OMP ao_overlap_abs,ao_num,ao_coef_transp,ao_nucl, & !$OMP ao_overlap_abs,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
!$OMP ao_expo_transp,dim1,lower_exp_val) !$OMP ao_expo_ordered_transp,dim1,lower_exp_val)
do j=1,ao_num do j=1,ao_num
A_center(1) = nucl_coord( ao_nucl(j), 1 ) A_center(1) = nucl_coord( ao_nucl(j), 1 )
A_center(2) = nucl_coord( ao_nucl(j), 2 ) 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(2) = ao_power( i, 2 )
power_B(3) = ao_power( i, 3 ) power_B(3) = ao_power( i, 3 )
do n = 1,ao_prim_num(j) do n = 1,ao_prim_num(j)
alpha = ao_expo_transp(n,j) alpha = ao_expo_ordered_transp(n,j)
!DEC$ VECTOR ALIGNED !DEC$ VECTOR ALIGNED
do l = 1, ao_prim_num(i) 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(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(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) 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 enddo
enddo enddo

299
src/AOs/aos.irp.f
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@ -1,152 +1,171 @@
BEGIN_PROVIDER [ integer, ao_num ] BEGIN_PROVIDER [ integer, ao_num ]
&BEGIN_PROVIDER [ integer, ao_num_align ] &BEGIN_PROVIDER [ integer, ao_num_align ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Number of atomic orbitals ! Number of atomic orbitals
END_DOC END_DOC
ao_num = -1 ao_num = -1
PROVIDE ezfio_filename PROVIDE ezfio_filename
call ezfio_get_ao_basis_ao_num(ao_num) call ezfio_get_ao_basis_ao_num(ao_num)
if (ao_num <= 0) then if (ao_num <= 0) then
stop 'Number of contracted gaussians should be > 0' stop 'Number of contracted gaussians should be > 0'
endif endif
integer :: align_double integer :: align_double
ao_num_align = align_double(ao_num) 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 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_expo, (ao_num_align,ao_prim_num_max) ] implicit none
&BEGIN_PROVIDER [ double precision, ao_coef, (ao_num_align,ao_prim_num_max) ] BEGIN_DOC
implicit none ! AO Exponents read from input
END_DOC
BEGIN_DOC PROVIDE ezfio_filename
! Coefficients, exponents and powers of x,y and z
END_DOC double precision, allocatable :: buffer(:,:)
PROVIDE ezfio_filename allocate ( buffer(ao_num,ao_prim_num_max) )
integer :: i,j,k
double precision, allocatable :: buffer(:,:) ao_expo = 0.d0
allocate ( buffer(ao_num,ao_prim_num_max) ) buffer = 0.d0
integer :: ibuffer(ao_num,3) call ezfio_get_ao_basis_ao_expo(buffer)
integer :: i,j,k do j = 1, ao_prim_num_max
character*(128) :: give_ao_character_space do i = 1, ao_num
ibuffer = 0 ao_expo(i,j) = buffer(i,j)
call ezfio_get_ao_basis_ao_power(ibuffer) enddo
ao_power = 0
do j = 1, 3
do i = 1, ao_num
ao_power(i,j) = ibuffer(i,j)
enddo enddo
enddo deallocate(buffer)
ao_expo = 0.d0 END_PROVIDER
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
ao_coef = 0.d0 BEGIN_PROVIDER [ double precision, ao_coef, (ao_num_align,ao_prim_num_max) ]
buffer = 0.d0 implicit none
call ezfio_get_ao_basis_ao_coef(buffer) BEGIN_DOC
do j = 1, ao_prim_num_max ! AO Coefficients, read from input. Those should not be used directly, as
do i = 1, ao_num ! the MOs are expressed on the basis of **normalized** AOs.
ao_coef(i,j) = buffer(i,j) 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
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 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) ]
double precision :: norm, norm2,overlap_x,overlap_y,overlap_z,C_A(3) implicit none
integer :: l, powA(3), nz BEGIN_DOC
nz=100 ! Sorted primitives to accelerate 4 index MO transformation
C_A(1) = 0.d0 END_DOC
C_A(2) = 0.d0
C_A(3) = 0.d0 integer :: iorder(ao_prim_num_max)
do i=1,ao_num double precision :: d(ao_prim_num_max,2)
powA(1) = ao_power(i,1) integer :: i,j
powA(2) = ao_power(i,2) do i=1,ao_num
powA(3) = ao_power(i,3) do j=1,ao_prim_num(i)
do j=1,ao_prim_num(i) iorder(j) = j
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) d(j,1) = ao_expo(i,j)
ao_coef(i,j) = ao_coef(i,j)/sqrt(norm) d(j,2) = ao_coef_normalized(i,j)
enddo enddo
enddo call dsort(d(1,1),iorder,ao_prim_num(i))
call dset_order(d(1,2),iorder,ao_prim_num(i))
! Sorting of the exponents for efficient integral calculations do j=1,ao_prim_num(i)
integer :: iorder(ao_prim_num_max) ao_expo_ordered(i,j) = d(j,1)
double precision :: d(ao_prim_num_max,2) ao_coef_normalized_ordered(i,j) = d(j,2)
do i=1,ao_num enddo
do j=1,ao_prim_num(i) enddo
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
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_coef_transp, (ao_prim_num_max_align,ao_num) ] BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered_transp, (ao_prim_num_max_align,ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_expo_transp, (ao_prim_num_max_align,ao_num) ] implicit none
implicit none BEGIN_DOC
BEGIN_DOC ! Transposed ao_coef_normalized_ordered
! Transposed ao_coef and ao_expo END_DOC
END_DOC integer :: i,j
integer :: i,j do j=1, ao_num
do j=1, ao_num do i=1, ao_prim_num_max
do i=1, ao_prim_num_max ao_coef_normalized_ordered_transp(i,j) = ao_coef_normalized_ordered(j,i)
ao_coef_transp(i,j) = ao_coef(j,i) enddo
ao_expo_transp(i,j) = ao_expo(j,i)
enddo enddo
enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_coef_unnormalized, (ao_num_align,ao_prim_num_max) ] BEGIN_PROVIDER [ double precision, ao_expo_ordered_transp, (ao_prim_num_max_align,ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_expo_unsorted, (ao_num_align,ao_prim_num_max) ] implicit none
&BEGIN_PROVIDER [ integer, ao_l, (ao_num) ] 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) ] &BEGIN_PROVIDER [ character*(128), ao_l_char, (ao_num) ]
implicit none implicit none
BEGIN_DOC 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 ! ao_l = l value of the AO: a+b+c in x^a y^b z^c
END_DOC END_DOC
PROVIDE ezfio_filename integer :: i
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)
do i=1,ao_num do i=1,ao_num
ao_l(i) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3) 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)) ao_l_char(i) = l_to_charater(ao_l(i))
@ -154,23 +173,6 @@ END_PROVIDER
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) ] BEGIN_PROVIDER [ integer, ao_prim_num, (ao_num_align) ]
implicit none implicit none
@ -303,10 +305,10 @@ END_PROVIDER
enddo enddo
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 implicit none
integer :: i integer :: i
character*(4) :: give_ao_character_space character*(4) :: give_ao_character_space
@ -397,6 +399,7 @@ END_PROVIDER
ao_l_char_space(i) = give_ao_character_space ao_l_char_space(i) = give_ao_character_space
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ character*(32), ao_md5 ] BEGIN_PROVIDER [ character*(32), ao_md5 ]
BEGIN_DOC BEGIN_DOC
! MD5 key characteristic of the AO basis ! 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) do p = 1, ao_prim_num(i)
double precision :: coef1 double precision :: coef1
coef1 = ao_coef_transp(p,i) coef1 = ao_coef_normalized_ordered_transp(p,i)
do q = 1, ao_prim_num(j) do q = 1, ao_prim_num(j)
double precision :: coef2 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 double precision :: p_inv,q_inv
call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,& 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) I_power,J_power,I_center,J_center,dim1)
p_inv = 1.d0/pp p_inv = 1.d0/pp
do r = 1, ao_prim_num(k) do r = 1, ao_prim_num(k)
double precision :: coef3 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) do s = 1, ao_prim_num(l)
double precision :: coef4 double precision :: coef4
coef4 = coef3*ao_coef_transp(s,l) coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
double precision :: general_primitive_integral double precision :: general_primitive_integral
call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& 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) K_power,L_power,K_center,L_center,dim1)
q_inv = 1.d0/qq q_inv = 1.d0/qq
integral = general_primitive_integral(dim1, & integral = general_primitive_integral(dim1, &
@ -82,15 +82,15 @@ double precision function ao_bielec_integral(i,j,k,l)
double precision :: ERI double precision :: ERI
do p = 1, ao_prim_num(i) 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) 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) 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) 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( & 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(1),J_power(1),K_power(1),L_power(1), &
I_power(2),J_power(2),K_power(2),L_power(2), & I_power(2),J_power(2),K_power(2),L_power(2), &
I_power(3),J_power(3),K_power(3),L_power(3)) 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 schwartz_kl(0,0) = 0.d0
do r = 1, ao_prim_num(k) 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 schwartz_kl(0,r) = 0.d0
do s = 1, ao_prim_num(l) 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,& 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) K_power,L_power,K_center,L_center,dim1)
q_inv = 1.d0/qq q_inv = 1.d0/qq
schwartz_kl(s,r) = general_primitive_integral(dim1, & 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) do p = 1, ao_prim_num(i)
double precision :: coef1 double precision :: coef1
coef1 = ao_coef_transp(p,i) coef1 = ao_coef_normalized_ordered_transp(p,i)
do q = 1, ao_prim_num(j) do q = 1, ao_prim_num(j)
double precision :: coef2 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 double precision :: p_inv,q_inv
call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,& 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) I_power,J_power,I_center,J_center,dim1)
p_inv = 1.d0/pp p_inv = 1.d0/pp
schwartz_ij = general_primitive_integral(dim1, & schwartz_ij = general_primitive_integral(dim1, &
@ -189,16 +189,16 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
cycle cycle
endif endif
double precision :: coef3 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) do s = 1, ao_prim_num(l)
double precision :: coef4 double precision :: coef4
if (schwartz_kl(s,r)*schwartz_ij < thresh) then if (schwartz_kl(s,r)*schwartz_ij < thresh) then
cycle cycle
endif endif
coef4 = coef3*ao_coef_transp(s,l) coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
double precision :: general_primitive_integral double precision :: general_primitive_integral
call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& 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) K_power,L_power,K_center,L_center,dim1)
q_inv = 1.d0/qq q_inv = 1.d0/qq
integral = general_primitive_integral(dim1, & 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 schwartz_kl(0,0) = 0.d0
do r = 1, ao_prim_num(k) 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 schwartz_kl(0,r) = 0.d0
do s = 1, ao_prim_num(l) 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( & 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(1),L_power(1),K_power(1),L_power(1), &
K_power(2),L_power(2),K_power(2),L_power(2), & K_power(2),L_power(2),K_power(2),L_power(2), &
K_power(3),L_power(3),K_power(3),L_power(3)) * & 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 enddo
do p = 1, ao_prim_num(i) 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) 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( & 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(1),J_power(1),I_power(1),J_power(1), &
I_power(2),J_power(2),I_power(2),J_power(2), & 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 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 if (schwartz_kl(0,r)*schwartz_ij < thresh) then
cycle cycle
endif endif
coef3 = coef2*ao_coef_transp(r,k) coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
do s = 1, ao_prim_num(l) do s = 1, ao_prim_num(l)
if (schwartz_kl(s,r)*schwartz_ij < thresh) then if (schwartz_kl(s,r)*schwartz_ij < thresh) then
cycle cycle
endif endif
coef4 = coef3*ao_coef_transp(s,l) coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
integral = ERI( & 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(1),J_power(1),K_power(1),L_power(1), &
I_power(2),J_power(2),K_power(2),L_power(2), & I_power(2),J_power(2),K_power(2),L_power(2), &
I_power(3),J_power(3),K_power(3),L_power(3)) I_power(3),J_power(3),K_power(3),L_power(3))

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

@ -181,8 +181,43 @@ subroutine copy_H_apply_buffer_to_wf
call normalize(psi_coef,N_det) call normalize(psi_coef,N_det)
SOFT_TOUCH N_det psi_det psi_coef SOFT_TOUCH N_det psi_det psi_coef
call debug_unicity_of_determinants
end 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) subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
use bitmasks use bitmasks

5
src/Dets/README.rst
View File

@ -54,7 +54,10 @@ Documentation
after calling this function. after calling this function.
After calling this subroutine, N_det, psi_det and psi_coef need to be touched 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/Dets/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 Fill the H_apply buffer with determiants for CISD
`h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L15>`_ `h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L15>`_

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

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

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

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

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

@ -161,7 +161,7 @@ subroutine save_casino
if (ao_l(i) == ao_power(i,1)) then if (ao_l(i) == ao_power(i,1)) then
do j=1,ao_prim_num(i) do j=1,ao_prim_num(i)
l+=1 l+=1
rtmp(l) = ao_coef(i,ao_prim_num(i)-j+1) rtmp(l) = ao_coef_normalized(i,ao_prim_num(i))
enddo enddo
endif endif
enddo 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}) \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``. The current set of molecular orbitals has a label ``mo_label``.
When the orbitals are modified, the label should also be updated to keep When the orbitals are modified, the label should also be updated to keep
everything consistent. 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) do k = 1, ao_prim_num(i_ao)
i_prim +=1 i_prim +=1
if(i_prim.lt.100)then 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 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 endif
enddo enddo
write(i_unit_output,*)'' 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 alpha, beta,i,j,c,d_a_2,d_2,deriv_tmp, &
!$OMP overlap_x0,overlap_y0,overlap_z0) & !$OMP overlap_x0,overlap_y0,overlap_z0) &
!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, & !$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_deriv2_x,ao_deriv2_y,ao_deriv2_z,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
!$OMP ao_expo_transp,dim1) !$OMP ao_expo_ordered_transp,dim1)
do j=1,ao_num do j=1,ao_num
A_center(1) = nucl_coord( ao_nucl(j), 1 ) A_center(1) = nucl_coord( ao_nucl(j), 1 )
A_center(2) = nucl_coord( ao_nucl(j), 2 ) A_center(2) = nucl_coord( ao_nucl(j), 2 )
@ -58,12 +58,12 @@
power_B(2) = ao_power( i, 2 ) power_B(2) = ao_power( i, 2 )
power_B(3) = ao_power( i, 3 ) power_B(3) = ao_power( i, 3 )
do n = 1,ao_prim_num(j) do n = 1,ao_prim_num(j)
alpha = ao_expo_transp(n,j) alpha = ao_expo_ordered_transp(n,j)
!DEC$ VECTOR ALIGNED !DEC$ VECTOR ALIGNED
do l = 1, ao_prim_num(i) 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) 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 ! if (abs(c) < 1.d-8) then
! cycle ! cycle
! endif ! endif

16
src/MonoInts/pot_ao_ints.irp.f
View File

@ -19,7 +19,7 @@
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, & !$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 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, &
!$OMP n_pt_max_integrals,ao_nucl_elec_integral,nucl_num,nucl_charge) !$OMP n_pt_max_integrals,ao_nucl_elec_integral,nucl_num,nucl_charge)
n_pt_in = n_pt_max_integrals n_pt_in = n_pt_max_integrals
!$OMP DO SCHEDULE (guided) !$OMP DO SCHEDULE (guided)
@ -40,9 +40,9 @@
B_center(2) = nucl_coord(num_B,2) B_center(2) = nucl_coord(num_B,2)
B_center(3) = nucl_coord(num_B,3) B_center(3) = nucl_coord(num_B,3)
do l=1,ao_prim_num(j) 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) do m=1,ao_prim_num(i)
beta = ao_expo_transp(m,i) beta = ao_expo_ordered_transp(m,i)
c = 0.d0 c = 0.d0
do k = 1, nucl_num do k = 1, nucl_num
double precision :: Z,c double precision :: Z,c
@ -53,7 +53,7 @@
c = c+Z*NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in) c = c+Z*NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in)
enddo enddo
ao_nucl_elec_integral(i,j) = ao_nucl_elec_integral(i,j) - & ao_nucl_elec_integral(i,j) = ao_nucl_elec_integral(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 enddo
enddo enddo
@ -90,7 +90,7 @@ END_PROVIDER
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,l,m,alpha,beta,A_center,B_center,power_A,power_B, & !$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 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, &
!$OMP n_pt_max_integrals,ao_nucl_elec_integral_per_atom,nucl_num,C_center) !$OMP n_pt_max_integrals,ao_nucl_elec_integral_per_atom,nucl_num,C_center)
n_pt_in = n_pt_max_integrals n_pt_in = n_pt_max_integrals
!$OMP DO SCHEDULE (guided) !$OMP DO SCHEDULE (guided)
@ -114,11 +114,11 @@ END_PROVIDER
B_center(3) = nucl_coord(num_B,3) B_center(3) = nucl_coord(num_B,3)
c = 0.d0 c = 0.d0
do l=1,ao_prim_num(j) 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) 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) & 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
enddo enddo
ao_nucl_elec_integral_per_atom(i,j,k) = -c 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 overlap_x,overlap_y, overlap_z, overlap, &
!$OMP alpha, beta,i,j,dx,tmp,c,accu_x,accu_y,accu_z) & !$OMP alpha, beta,i,j,dx,tmp,c,accu_x,accu_y,accu_z) &
!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, & !$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_spread_x,ao_spread_y,ao_spread_z,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
!$OMP ao_expo_transp,dim1,lower_exp_val) !$OMP ao_expo_ordered_transp,dim1,lower_exp_val)
do j=1,ao_num do j=1,ao_num
A_center(1) = nucl_coord( ao_nucl(j), 1 ) A_center(1) = nucl_coord( ao_nucl(j), 1 )
A_center(2) = nucl_coord( ao_nucl(j), 2 ) A_center(2) = nucl_coord( ao_nucl(j), 2 )
@ -48,11 +48,11 @@
accu_y = 0.d0 accu_y = 0.d0
accu_z = 0.d0 accu_z = 0.d0
do n = 1,ao_prim_num(j) do n = 1,ao_prim_num(j)
alpha = ao_expo_transp(n,j) alpha = ao_expo_ordered_transp(n,j)
!DEC$ VECTOR ALIGNED !DEC$ VECTOR ALIGNED
do l = 1, ao_prim_num(i) do l = 1, ao_prim_num(i)
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)
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) 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) 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) accu_x += c*(tmp*overlap_y*overlap_z)
@ -100,8 +100,8 @@
!$OMP overlap_x,overlap_y, overlap_z, overlap, & !$OMP overlap_x,overlap_y, overlap_z, overlap, &
!$OMP alpha, beta,i,j,dx,tmp,c,accu_x,accu_y,accu_z) & !$OMP alpha, beta,i,j,dx,tmp,c,accu_x,accu_y,accu_z) &
!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, & !$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_dipole_x,ao_dipole_y,ao_dipole_z,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
!$OMP ao_expo_transp,dim1,lower_exp_val) !$OMP ao_expo_ordered_transp,dim1,lower_exp_val)
do j=1,ao_num do j=1,ao_num
A_center(1) = nucl_coord( ao_nucl(j), 1 ) A_center(1) = nucl_coord( ao_nucl(j), 1 )
A_center(2) = nucl_coord( ao_nucl(j), 2 ) A_center(2) = nucl_coord( ao_nucl(j), 2 )
@ -122,11 +122,11 @@
accu_y = 0.d0 accu_y = 0.d0
accu_z = 0.d0 accu_z = 0.d0
do n = 1,ao_prim_num(j) do n = 1,ao_prim_num(j)
alpha = ao_expo_transp(n,j) alpha = ao_expo_ordered_transp(n,j)
!DEC$ VECTOR ALIGNED !DEC$ VECTOR ALIGNED
do l = 1, ao_prim_num(i) do l = 1, ao_prim_num(i)
beta = ao_expo_transp(l,i) beta = ao_expo_ordered_transp(l,i)
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)
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1) 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) 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 overlap_x,overlap_y, overlap_z, overlap, &
!$OMP alpha, beta,i,j,dx,tmp,c,i_component,accu_x,accu_y,accu_z) & !$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 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_deriv_1_x,ao_deriv_1_y,ao_deriv_1_z,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
!$OMP ao_expo_transp,dim1,lower_exp_val) !$OMP ao_expo_ordered_transp,dim1,lower_exp_val)
do j=1,ao_num do j=1,ao_num
A_center(1) = nucl_coord( ao_nucl(j), 1 ) A_center(1) = nucl_coord( ao_nucl(j), 1 )
A_center(2) = nucl_coord( ao_nucl(j), 2 ) A_center(2) = nucl_coord( ao_nucl(j), 2 )
@ -196,12 +196,12 @@
accu_y = 0.d0 accu_y = 0.d0
accu_z = 0.d0 accu_z = 0.d0
do n = 1,ao_prim_num(j) do n = 1,ao_prim_num(j)
alpha = ao_expo_transp(n,j) alpha = ao_expo_ordered_transp(n,j)
!DEC$ VECTOR ALIGNED !DEC$ VECTOR ALIGNED
do l = 1, ao_prim_num(i) 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) 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 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) 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) 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 PARALLEL DO DEFAULT(none) &
!$OMP PRIVATE(i,j,n,l,A_center,power_A,B_center,power_B,accu_z, & !$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 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, &
!$OMP ao_integrated_delta_rho_all_points,N_z_pts,dim1,i_z,z,delta_z) !$OMP ao_integrated_delta_rho_all_points,N_z_pts,dim1,i_z,z,delta_z)
do j=1,ao_num do j=1,ao_num
A_center(1) = nucl_coord( ao_nucl(j), 1 ) 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 accu_z = 0.d0
do n = 1,ao_prim_num(j) 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) 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) 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) accu_z += c* overlap_x * overlap_y * SABpartial(z,z+delta_z,A_center,B_center,power_A,power_B,alpha,beta)
enddo enddo
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 PARALLEL DO DEFAULT(none) &
!$OMP PRIVATE(i,j,n,l,A_center,power_A,B_center,power_B,accu_z, & !$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 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, &
!$OMP ao_integrated_delta_rho_one_point,dim1,z,delta_z) !$OMP ao_integrated_delta_rho_one_point,dim1,z,delta_z)
do j=1,ao_num do j=1,ao_num
A_center(1) = nucl_coord( ao_nucl(j), 1 ) 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 accu_z = 0.d0
do n = 1,ao_prim_num(j) 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) 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) 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) accu_z += c* overlap_x * overlap_y * SABpartial(z,z+delta_z,A_center,B_center,power_A,power_B,alpha,beta)
enddo enddo
enddo enddo