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merged with dev-tc

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AbdAmmar 2022-10-11 11:03:10 +02:00
parent 2989703835
commit 6513358da3
20 changed files with 2089 additions and 4283 deletions
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12
src/ao_tc_eff_map/EZFIO.cfg
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@ -1,12 +1,18 @@
[j1b_gauss_pen]
[j1b_pen]
type: double precision
doc: exponents of the 1-body Jastrow
interface: ezfio
size: (nuclei.nucl_num)
[j1b_gauss]
[j1b_coeff]
type: double precision
doc: coeff of the 1-body Jastrow
interface: ezfio
size: (nuclei.nucl_num)
[j1b_type]
type: integer
doc: Use 1-body Gaussian Jastrow
doc: type of 1-body Jastrow
interface: ezfio, provider, ocaml
default: 0

22
src/ao_tc_eff_map/compute_ints_eff_pot.irp.f
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@ -1,9 +1,11 @@
subroutine compute_ao_tc_sym_two_e_pot_jl(j, l, n_integrals, buffer_i, buffer_value)
use map_module
BEGIN_DOC
! Parallel client for AO integrals of the TC integrals involving purely hermitian operators
! Parallel client for AO integrals
END_DOC
implicit none
@ -21,13 +23,10 @@ subroutine compute_ao_tc_sym_two_e_pot_jl(j, l, n_integrals, buffer_i, buffer_va
logical, external :: ao_two_e_integral_zero
double precision :: ao_tc_sym_two_e_pot, ao_two_e_integral_erf
double precision :: j1b_gauss_erf, j1b_gauss_coul
double precision :: j1b_gauss_coul_debug
double precision :: j1b_gauss_coul_modifdebug
double precision :: j1b_gauss_coulerf
double precision :: j1b_gauss_2e_j1, j1b_gauss_2e_j2
PROVIDE j1b_gauss
PROVIDE j1b_type
thr = ao_integrals_threshold
@ -45,7 +44,7 @@ subroutine compute_ao_tc_sym_two_e_pot_jl(j, l, n_integrals, buffer_i, buffer_va
exit
endif
if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < thr ) then
if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < thr) then
cycle
endif
@ -54,9 +53,12 @@ subroutine compute_ao_tc_sym_two_e_pot_jl(j, l, n_integrals, buffer_i, buffer_va
integral_erf = ao_two_e_integral_erf(i, k, j, l)
integral = integral_erf + integral_pot
if( j1b_gauss .eq. 1 ) then
integral = integral &
+ j1b_gauss_coulerf(i, k, j, l)
if( j1b_type .eq. 1 ) then
!print *, ' j1b type 1 is added'
integral = integral + j1b_gauss_2e_j1(i, k, j, l)
elseif( j1b_type .eq. 2 ) then
!print *, ' j1b type 2 is added'
integral = integral + j1b_gauss_2e_j2(i, k, j, l)
endif

299
src/ao_tc_eff_map/j1b_1eInteg.py
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@ -1,299 +0,0 @@
import sys, os
QP_PATH=os.environ["QP_EZFIO"]
sys.path.insert(0,QP_PATH+"/Python/")
from ezfio import ezfio
from datetime import datetime
import time
from math import exp, sqrt, pi
import numpy as np
import subprocess
from scipy.integrate import tplquad
import multiprocessing
from multiprocessing import Pool
# _____________________________________________________________________________
#
def read_ao():
with open('ao_data') as f:
lines = f.readlines()
ao_prim_num = np.zeros((ao_num), dtype=int)
ao_nucl = np.zeros((ao_num), dtype=int)
ao_power = np.zeros((ao_num, 3))
nucl_coord = np.zeros((ao_num, 3))
ao_expo = np.zeros((ao_num, ao_num))
ao_coef = np.zeros((ao_num, ao_num))
iline = 0
for j in range(ao_num):
line = lines[iline]
iline += 1
ao_nucl[j] = int(line) - 1
line = lines[iline].split()
iline += 1
ao_power[j, 0] = float(line[0])
ao_power[j, 1] = float(line[1])
ao_power[j, 2] = float(line[2])
line = lines[iline].split()
iline += 1
nucl_coord[ao_nucl[j], 0] = float(line[0])
nucl_coord[ao_nucl[j], 1] = float(line[1])
nucl_coord[ao_nucl[j], 2] = float(line[2])
line = lines[iline]
iline += 1
ao_prim_num[j] = int(line)
for l in range(ao_prim_num[j]):
line = lines[iline].split()
iline += 1
ao_expo[l, j] = float(line[0])
ao_coef[l, j] = float(line[1])
return( ao_prim_num
, ao_nucl
, ao_power
, nucl_coord
, ao_expo
, ao_coef )
# _____________________________________________________________________________
# _____________________________________________________________________________
#
def Gao(X, i_ao):
ii = ao_nucl[i_ao]
C = np.array([nucl_coord[ii,0], nucl_coord[ii,1], nucl_coord[ii,2]])
Y = X - C
dis = np.dot(Y,Y)
ip = np.array([ao_power[i_ao,0], ao_power[i_ao,1], ao_power[i_ao,2]])
pol = np.prod(Y**ip)
xi = np.sum( ao_coef[:,i_ao] * np.exp(-dis*ao_expo[:,i_ao]) )
return(xi*pol)
# _____________________________________________________________________________
# _____________________________________________________________________________
#
def grad_Gao(X, i_ao):
ii = ao_nucl[i_ao]
C = np.array([nucl_coord[ii,0], nucl_coord[ii,1], nucl_coord[ii,2]])
ix = ao_power[i_ao,0]
iy = ao_power[i_ao,1]
iz = ao_power[i_ao,2]
Y = X - C
dis = np.dot(Y,Y)
xm = np.sum( ao_coef[:,i_ao]*np.exp(-dis*ao_expo[:,i_ao]))
xp = np.sum(ao_expo[:,i_ao]*ao_coef[:,i_ao]*np.exp(-dis*ao_expo[:,i_ao]))
ip = np.array([ix+1, iy, iz])
dx = -2. * np.prod(Y**ip) * xp
if(ix > 0):
ip = np.array([ix-1, iy, iz])
dx += ix * np.prod(Y**ip) * xm
ip = np.array([ix, iy+1, iz])
dy = -2. * np.prod(Y**ip) * xp
if(iy > 0):
ip = np.array([ix, iy-1, iz])
dy += iy * np.prod(Y**ip) * xm
ip = np.array([ix, iy, iz+1])
dz = -2. * np.prod(Y**ip) * xp
if(iz > 0):
ip = np.array([ix, iy, iz-1])
dz += iz * np.prod(Y**ip) * xm
return(np.array([dx, dy, dz]))
# _____________________________________________________________________________
# _____________________________________________________________________________
#
# 3 x < XA | exp[-gama r_C^2] | XB >
# - 2 x < XA | r_A^2 exp[-gama r_C^2] | XB >
#
def integ_lap(z, y, x, i_ao, j_ao):
X = np.array([x, y, z])
Gi = Gao(X, i_ao)
Gj = Gao(X, j_ao)
c = 0.
for k in range(nucl_num):
gama = j1b_gauss_pen[k]
C = nucl_coord[k,:]
Y = X - C
dis = np.dot(Y, Y)
arg = exp(-gama*dis)
arg = exp(-gama*dis)
c += ( 3. - 2. * dis * gama ) * arg * gama * Gi * Gj
return(c)
# _____________________________________________________________________________
# _____________________________________________________________________________
#
#
def integ_grad2(z, y, x, i_ao, j_ao):
X = np.array([x, y, z])
Gi = Gao(X, i_ao)
Gj = Gao(X, j_ao)
c = np.zeros((3))
for k in range(nucl_num):
gama = j1b_gauss_pen[k]
C = nucl_coord[k,:]
Y = X - C
c += gama * exp(-gama*np.dot(Y, Y)) * Y
return(-2*np.dot(c,c)*Gi*Gj)
# _____________________________________________________________________________
# _____________________________________________________________________________
#
#
def integ_nonh(z, y, x, i_ao, j_ao):
X = np.array([x, y, z])
Gi = Gao(X, i_ao)
c = 0.
for k in range(nucl_num):
gama = j1b_gauss_pen[k]
C = nucl_coord[k,:]
Y = X - C
grad = grad_Gao(X, j_ao)
c += gama * exp(-gama*np.dot(Y,Y)) * np.dot(Y,grad)
return(2*c*Gi)
# _____________________________________________________________________________
# _____________________________________________________________________________
#
def perform_integ( ind_ao ):
i_ao = ind_ao[0]
j_ao = ind_ao[1]
a = -15. #-np.Inf
b = +15. #+np.Inf
epsrel = 1e-5
res_lap, err_lap = tplquad( integ_lap
, a, b
, lambda x : a, lambda x : b
, lambda x,y: a, lambda x,y: b
, (i_ao, j_ao)
, epsrel=epsrel )
res_grd, err_grd = tplquad( integ_grad2
, a, b
, lambda x : a, lambda x : b
, lambda x,y: a, lambda x,y: b
, (i_ao, j_ao)
, epsrel=epsrel )
res_nnh, err_nnh = tplquad( integ_nonh
, a, b
, lambda x : a, lambda x : b
, lambda x,y: a, lambda x,y: b
, (i_ao, j_ao)
, epsrel=epsrel )
return( [ res_lap, err_lap
, res_grd, err_grd
, res_nnh, err_nnh ])
# _____________________________________________________________________________
# _____________________________________________________________________________
#
def integ_eval():
list_ind = []
for i_ao in range(ao_num):
for j_ao in range(ao_num):
list_ind.append( [i_ao, j_ao] )
nb_proc = multiprocessing.cpu_count()
print(" --- Excexution with {} processors ---\n".format(nb_proc))
p = Pool(nb_proc)
res = np.array( p.map( perform_integ, list_ind ) )
ii = 0
for i_ao in range(ao_num):
for j_ao in range(ao_num):
print(" {} {} {:+e} {:+e} {:+e} {:+e}".format( i_ao, j_ao
, res[ii][0], res[ii][1], res[ii][2], res[ii][3]) )
ii += 1
p.close()
# _____________________________________________________________________________
# _____________________________________________________________________________
#
if __name__=="__main__":
t0 = time.time()
EZFIO_file = sys.argv[1]
ezfio.set_file(EZFIO_file)
print(" Today's date:", datetime.now() )
print(" EZFIO file = {}".format(EZFIO_file))
nucl_num = ezfio.get_nuclei_nucl_num()
ao_num = ezfio.get_ao_basis_ao_num()
j1b_gauss_pen = ezfio.get_ao_tc_eff_map_j1b_gauss_pen()
ao_prim_num, ao_nucl, ao_power, nucl_coord, ao_expo, ao_coef = read_ao()
#integ_eval()
i_ao = 0
j_ao = 0
a = -5.
b = +5.
epsrel = 1e-1
res_grd, err_grd = tplquad( integ_nonh
, a, b
, lambda x : a, lambda x : b
, lambda x,y: a, lambda x,y: b
, (i_ao, j_ao)
, epsrel=epsrel )
print(res_grd, err_grd)
tf = time.time() - t0
print(' end after {} min'.format(tf/60.))
# _____________________________________________________________________________

71
src/ao_tc_eff_map/j1b_pen.irp.f
View File

@ -1,7 +1,7 @@
! ---
BEGIN_PROVIDER [ double precision, j1b_gauss_pen, (nucl_num) ]
BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
BEGIN_DOC
! exponents of the 1-body Jastrow
@ -13,7 +13,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_pen, (nucl_num) ]
PROVIDE ezfio_filename
if (mpi_master) then
call ezfio_has_ao_tc_eff_map_j1b_gauss_pen(exists)
call ezfio_has_ao_tc_eff_map_j1b_pen(exists)
endif
IRP_IF MPI_DEBUG
@ -24,21 +24,21 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_pen, (nucl_num) ]
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST(j1b_gauss_pen, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
call MPI_BCAST(j1b_pen, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read j1b_gauss_pen with MPI'
stop 'Unable to read j1b_pen with MPI'
endif
IRP_ENDIF
if (exists) then
if (mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: j1b_gauss_pen ] <<<<< ..'
call ezfio_get_ao_tc_eff_map_j1b_gauss_pen(j1b_gauss_pen)
write(6,'(A)') '.. >>>>> [ IO READ: j1b_pen ] <<<<< ..'
call ezfio_get_ao_tc_eff_map_j1b_pen(j1b_pen)
IRP_IF MPI
call MPI_BCAST(j1b_gauss_pen, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
call MPI_BCAST(j1b_pen, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read j1b_gauss_pen with MPI'
stop 'Unable to read j1b_pen with MPI'
endif
IRP_ENDIF
endif
@ -47,7 +47,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_pen, (nucl_num) ]
integer :: i
do i = 1, nucl_num
j1b_gauss_pen(i) = 1d5
j1b_pen(i) = 1d5
enddo
endif
@ -56,4 +56,57 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, j1b_coeff, (nucl_num) ]
BEGIN_DOC
! coefficients of the 1-body Jastrow
END_DOC
implicit none
logical :: exists
PROVIDE ezfio_filename
if (mpi_master) then
call ezfio_has_ao_tc_eff_map_j1b_coeff(exists)
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(j1b_coeff, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read j1b_coeff with MPI'
endif
IRP_ENDIF
if (exists) then
if (mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: j1b_coeff ] <<<<< ..'
call ezfio_get_ao_tc_eff_map_j1b_coeff(j1b_coeff)
IRP_IF MPI
call MPI_BCAST(j1b_coeff, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read j1b_coeff with MPI'
endif
IRP_ENDIF
endif
else
integer :: i
do i = 1, nucl_num
j1b_coeff(i) = 0d5
enddo
endif
END_PROVIDER
! ---

46
src/ao_tc_eff_map/map_integrals_eff_pot.irp.f
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@ -27,25 +27,32 @@ END_PROVIDER
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, ao_tc_sym_two_e_pot_cache, (0:64*64*64*64) ]
use map_module
implicit none
BEGIN_DOC
! Cache of |AO| integrals for fast access
END_DOC
PROVIDE ao_tc_sym_two_e_pot_in_map
integer :: i,j,k,l,ii
integer(key_kind) :: idx
real(integral_kind) :: integral
PROVIDE ao_tc_sym_two_e_pot_in_map
!$OMP PARALLEL DO PRIVATE (i,j,k,l,idx,ii,integral)
do l=ao_tc_sym_two_e_pot_cache_min,ao_tc_sym_two_e_pot_cache_max
do k=ao_tc_sym_two_e_pot_cache_min,ao_tc_sym_two_e_pot_cache_max
do j=ao_tc_sym_two_e_pot_cache_min,ao_tc_sym_two_e_pot_cache_max
do i=ao_tc_sym_two_e_pot_cache_min,ao_tc_sym_two_e_pot_cache_max
do l = ao_tc_sym_two_e_pot_cache_min, ao_tc_sym_two_e_pot_cache_max
do k = ao_tc_sym_two_e_pot_cache_min, ao_tc_sym_two_e_pot_cache_max
do j = ao_tc_sym_two_e_pot_cache_min, ao_tc_sym_two_e_pot_cache_max
do i = ao_tc_sym_two_e_pot_cache_min, ao_tc_sym_two_e_pot_cache_max
!DIR$ FORCEINLINE
call two_e_integrals_index(i,j,k,l,idx)
call two_e_integrals_index(i, j, k, l, idx)
!DIR$ FORCEINLINE
call map_get(ao_tc_sym_two_e_pot_map,idx,integral)
call map_get(ao_tc_sym_two_e_pot_map, idx, integral)
ii = l-ao_tc_sym_two_e_pot_cache_min
ii = ior( ishft(ii,6), k-ao_tc_sym_two_e_pot_cache_min)
ii = ior( ishft(ii,6), j-ao_tc_sym_two_e_pot_cache_min)
@ -59,10 +66,13 @@ BEGIN_PROVIDER [ double precision, ao_tc_sym_two_e_pot_cache, (0:64*64*64*64) ]
END_PROVIDER
! ---
subroutine insert_into_ao_tc_sym_two_e_pot_map(n_integrals, buffer_i, buffer_values)
subroutine insert_into_ao_tc_sym_two_e_pot_map(n_integrals,buffer_i, buffer_values)
use map_module
implicit none
BEGIN_DOC
! Create new entry into |AO| map
END_DOC
@ -72,21 +82,30 @@ subroutine insert_into_ao_tc_sym_two_e_pot_map(n_integrals,buffer_i, buffer_valu
real(integral_kind), intent(inout) :: buffer_values(n_integrals)
call map_append(ao_tc_sym_two_e_pot_map, buffer_i, buffer_values, n_integrals)
end
double precision function get_ao_tc_sym_two_e_pot(i,j,k,l,map) result(result)
! ---
double precision function get_ao_tc_sym_two_e_pot(i, j, k, l, map) result(result)
use map_module
implicit none
BEGIN_DOC
! Gets one |AO| two-electron integral from the |AO| map in PHYSICIST NOTATION
! Gets one |AO| two-electron integral from the |AO| map
END_DOC
integer, intent(in) :: i,j,k,l
integer(key_kind) :: idx
type(map_type), intent(inout) :: map
integer :: ii
real(integral_kind) :: tmp
logical, external :: ao_two_e_integral_zero
PROVIDE ao_tc_sym_two_e_pot_in_map ao_tc_sym_two_e_pot_cache ao_tc_sym_two_e_pot_cache_min
!DIR$ FORCEINLINE
! if (ao_two_e_integral_zero(i,j,k,l)) then
if (.False.) then
@ -100,9 +119,9 @@ double precision function get_ao_tc_sym_two_e_pot(i,j,k,l,map) result(result)
ii = ior(ii, i-ao_tc_sym_two_e_pot_cache_min)
if (iand(ii, -64) /= 0) then
!DIR$ FORCEINLINE
call two_e_integrals_index(i,j,k,l,idx)
call two_e_integrals_index(i, j, k, l, idx)
!DIR$ FORCEINLINE
call map_get(map,idx,tmp)
call map_get(map, idx, tmp)
tmp = tmp
else
ii = l-ao_tc_sym_two_e_pot_cache_min
@ -112,9 +131,12 @@ double precision function get_ao_tc_sym_two_e_pot(i,j,k,l,map) result(result)
tmp = ao_tc_sym_two_e_pot_cache(ii)
endif
endif
result = tmp
end
! ---
subroutine get_many_ao_tc_sym_two_e_pot(j,k,l,sze,out_val)
use map_module

332
src/ao_tc_eff_map/one_e_1bgauss_grad2.irp.f Normal file
View File

@ -0,0 +1,332 @@
! ---
BEGIN_PROVIDER [ double precision, j1b_gauss_hermII, (ao_num,ao_num)]
BEGIN_DOC
!
! :math:`\langle \chi_A | -0.5 \grad \tau_{1b} \cdot \grad \tau_{1b} | \chi_B \rangle`
!
END_DOC
implicit none
integer :: num_A, num_B
integer :: power_A(3), power_B(3)
integer :: i, j, k1, k2, l, m
double precision :: alpha, beta, gama1, gama2, coef1, coef2
double precision :: A_center(3), B_center(3), C_center1(3), C_center2(3)
double precision :: c1, c
integer :: dim1
double precision :: overlap_y, d_a_2, overlap_z, overlap
double precision :: int_gauss_4G
PROVIDE j1b_type j1b_pen j1b_coeff
! --------------------------------------------------------------------------------
! -- Dummy call to provide everything
dim1 = 100
A_center(:) = 0.d0
B_center(:) = 1.d0
alpha = 1.d0
beta = 0.1d0
power_A(:) = 1
power_B(:) = 0
call overlap_gaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B &
, overlap_y, d_a_2, overlap_z, overlap, dim1 )
! --------------------------------------------------------------------------------
j1b_gauss_hermII(1:ao_num,1:ao_num) = 0.d0
if(j1b_type .eq. 1) then
! \tau_1b = \sum_iA -[1 - exp(-alpha_A r_iA^2)]
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k1, k2, l, m, alpha, beta, gama1, gama2, &
!$OMP A_center, B_center, C_center1, C_center2, &
!$OMP power_A, power_B, num_A, num_B, c1, c) &
!$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp, &
!$OMP ao_power, ao_nucl, nucl_coord, &
!$OMP ao_coef_normalized_ordered_transp, &
!$OMP nucl_num, j1b_pen, j1b_gauss_hermII)
!$OMP DO SCHEDULE (dynamic)
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_ordered_transp(l,j)
do m = 1, ao_prim_num(i)
beta = ao_expo_ordered_transp(m,i)
c = 0.d0
do k1 = 1, nucl_num
gama1 = j1b_pen(k1)
C_center1(1:3) = nucl_coord(k1,1:3)
do k2 = 1, nucl_num
gama2 = j1b_pen(k2)
C_center2(1:3) = nucl_coord(k2,1:3)
! < XA | exp[-gama1 r_C1^2 -gama2 r_C2^2] r_C1 \cdot r_C2 | XB >
c1 = int_gauss_4G( A_center, B_center, C_center1, C_center2 &
, power_A, power_B, alpha, beta, gama1, gama2 )
c = c - 2.d0 * gama1 * gama2 * c1
enddo
enddo
j1b_gauss_hermII(i,j) = j1b_gauss_hermII(i,j) &
+ ao_coef_normalized_ordered_transp(l,j) &
* ao_coef_normalized_ordered_transp(m,i) * c
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
elseif(j1b_type .eq. 2) then
! \tau_1b = \sum_iA [c_A exp(-alpha_A r_iA^2)]
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k1, k2, l, m, alpha, beta, gama1, gama2, &
!$OMP A_center, B_center, C_center1, C_center2, &
!$OMP power_A, power_B, num_A, num_B, c1, c, &
!$OMP coef1, coef2) &
!$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp, &
!$OMP ao_power, ao_nucl, nucl_coord, &
!$OMP ao_coef_normalized_ordered_transp, &
!$OMP nucl_num, j1b_pen, j1b_gauss_hermII, &
!$OMP j1b_coeff)
!$OMP DO SCHEDULE (dynamic)
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_ordered_transp(l,j)
do m = 1, ao_prim_num(i)
beta = ao_expo_ordered_transp(m,i)
c = 0.d0
do k1 = 1, nucl_num
gama1 = j1b_pen (k1)
coef1 = j1b_coeff(k1)
C_center1(1:3) = nucl_coord(k1,1:3)
do k2 = 1, nucl_num
gama2 = j1b_pen (k2)
coef2 = j1b_coeff(k2)
C_center2(1:3) = nucl_coord(k2,1:3)
! < XA | exp[-gama1 r_C1^2 -gama2 r_C2^2] r_C1 \cdot r_C2 | XB >
c1 = int_gauss_4G( A_center, B_center, C_center1, C_center2 &
, power_A, power_B, alpha, beta, gama1, gama2 )
c = c - 2.d0 * gama1 * gama2 * coef1 * coef2 * c1
enddo
enddo
j1b_gauss_hermII(i,j) = j1b_gauss_hermII(i,j) &
+ ao_coef_normalized_ordered_transp(l,j) &
* ao_coef_normalized_ordered_transp(m,i) * c
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
endif
END_PROVIDER
!_____________________________________________________________________________________________________________
!
! < XA | exp[-gama1 r_C1^2 -gama2 r_C2^2] r_C1 \cdot r_C2 | XB >
!
double precision function int_gauss_4G( A_center, B_center, C_center1, C_center2, power_A, power_B &
, alpha, beta, gama1, gama2 )
! for max_dim
include 'constants.include.F'
implicit none
integer , intent(in) :: power_A(3), power_B(3)
double precision, intent(in) :: A_center(3), B_center(3), C_center1(3), C_center2(3)
double precision, intent(in) :: alpha, beta, gama1, gama2
integer :: i, dim1, power_C
integer :: iorder(3)
double precision :: AB_expo, fact_AB, AB_center(3), P_AB(0:max_dim,3)
double precision :: gama, fact_C, C_center(3)
double precision :: cx0, cy0, cz0, c_tmp1, c_tmp2, cx, cy, cz
double precision :: int_tmp
double precision :: overlap_gaussian_x
dim1 = 100
! P_AB(0:max_dim,3) polynomial
! AB_center(3) new center
! AB_expo new exponent
! fact_AB constant factor
! iorder(3) i_order(i) = order of the polynomials
call give_explicit_poly_and_gaussian( P_AB, AB_center, AB_expo, fact_AB &
, iorder, alpha, beta, power_A, power_B, A_center, B_center, dim1)
call gaussian_product(gama1, C_center1, gama2, C_center2, fact_C, gama, C_center)
! <<<
! to avoid multi-evaluation
power_C = 0
cx0 = 0.d0
do i = 0, iorder(1)
cx0 = cx0 + P_AB(i,1) * overlap_gaussian_x( AB_center(1), C_center(1), AB_expo, gama, i, power_C, dim1)
enddo
cy0 = 0.d0
do i = 0, iorder(2)
cy0 = cy0 + P_AB(i,2) * overlap_gaussian_x( AB_center(2), C_center(2), AB_expo, gama, i, power_C, dim1)
enddo
cz0 = 0.d0
do i = 0, iorder(3)
cz0 = cz0 + P_AB(i,3) * overlap_gaussian_x( AB_center(3), C_center(3), AB_expo, gama, i, power_C, dim1)
enddo
! >>>
int_tmp = 0.d0
! -----------------------------------------------------------------------------------------------
!
! x term:
! < XA | exp[-gama1 r_C1^2 -gama2 r_C2^2] (x - x_C1) (x - x_C2) | XB >
!
c_tmp1 = 2.d0 * C_center(1) - C_center1(1) - C_center2(1)
c_tmp2 = ( C_center(1) - C_center1(1) ) * ( C_center(1) - C_center2(1) )
cx = 0.d0
do i = 0, iorder(1)
! < XA | exp[-gama r_C^2] (x - x_C)^2 | XB >
power_C = 2
cx = cx + P_AB(i,1) &
* overlap_gaussian_x( AB_center(1), C_center(1), AB_expo, gama, i, power_C, dim1)
! < XA | exp[-gama r_C^2] (x - x_C) | XB >
power_C = 1
cx = cx + P_AB(i,1) * c_tmp1 &
* overlap_gaussian_x( AB_center(1), C_center(1), AB_expo, gama, i, power_C, dim1)
! < XA | exp[-gama r_C^2] | XB >
power_C = 0
cx = cx + P_AB(i,1) * c_tmp2 &
* overlap_gaussian_x( AB_center(1), C_center(1), AB_expo, gama, i, power_C, dim1)
enddo
int_tmp += cx * cy0 * cz0
! -----------------------------------------------------------------------------------------------
! -----------------------------------------------------------------------------------------------
!
! y term:
! < XA | exp[-gama1 r_C1^2 -gama2 r_C2^2] (y - y_C1) (y - y_C2) | XB >
!
c_tmp1 = 2.d0 * C_center(2) - C_center1(2) - C_center2(2)
c_tmp2 = ( C_center(2) - C_center1(2) ) * ( C_center(2) - C_center2(2) )
cy = 0.d0
do i = 0, iorder(2)
! < XA | exp[-gama r_C^2] (y - y_C)^2 | XB >
power_C = 2
cy = cy + P_AB(i,2) &
* overlap_gaussian_x( AB_center(2), C_center(2), AB_expo, gama, i, power_C, dim1)
! < XA | exp[-gama r_C^2] (y - y_C) | XB >
power_C = 1
cy = cy + P_AB(i,2) * c_tmp1 &
* overlap_gaussian_x( AB_center(2), C_center(2), AB_expo, gama, i, power_C, dim1)
! < XA | exp[-gama r_C^2] | XB >
power_C = 0
cy = cy + P_AB(i,2) * c_tmp2 &
* overlap_gaussian_x( AB_center(2), C_center(2), AB_expo, gama, i, power_C, dim1)
enddo
int_tmp += cx0 * cy * cz0
! -----------------------------------------------------------------------------------------------
! -----------------------------------------------------------------------------------------------
!
! z term:
! < XA | exp[-gama1 r_C1^2 -gama2 r_C2^2] (z - z_C1) (z - z_C2) | XB >
!
c_tmp1 = 2.d0 * C_center(3) - C_center1(3) - C_center2(3)
c_tmp2 = ( C_center(3) - C_center1(3) ) * ( C_center(3) - C_center2(3) )
cz = 0.d0
do i = 0, iorder(3)
! < XA | exp[-gama r_C^2] (z - z_C)^2 | XB >
power_C = 2
cz = cz + P_AB(i,3) &
* overlap_gaussian_x( AB_center(3), C_center(3), AB_expo, gama, i, power_C, dim1)
! < XA | exp[-gama r_C^2] (z - z_C) | XB >
power_C = 1
cz = cz + P_AB(i,3) * c_tmp1 &
* overlap_gaussian_x( AB_center(3), C_center(3), AB_expo, gama, i, power_C, dim1)
! < XA | exp[-gama r_C^2] | XB >
power_C = 0
cz = cz + P_AB(i,3) * c_tmp2 &
* overlap_gaussian_x( AB_center(3), C_center(3), AB_expo, gama, i, power_C, dim1)
enddo
int_tmp += cx0 * cy0 * cz
! -----------------------------------------------------------------------------------------------
int_gauss_4G = fact_AB * fact_C * int_tmp
return
end function int_gauss_4G
!_____________________________________________________________________________________________________________
!_____________________________________________________________________________________________________________

519
src/ao_tc_eff_map/one_e_1bgauss_hermit.irp.f
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@ -1,519 +0,0 @@
BEGIN_PROVIDER [ double precision, j1b_gauss_hermII, (ao_num,ao_num)]
BEGIN_DOC
!
! Hermitian part of 1-body Jastrow factow in the |AO| basis set.
!
! :math:`\langle \chi_A | -0.5 \grad \tau_{1b} \cdot \grad \tau_{1b} | \chi_B \rangle`
!
END_DOC
implicit none
integer :: num_A, num_B
integer :: power_A(3), power_B(3)
integer :: i, j, k1, k2, l, m
double precision :: alpha, beta, gama1, gama2
double precision :: A_center(3), B_center(3), C_center1(3), C_center2(3)
double precision :: c1, c
integer :: dim1
double precision :: overlap_y, d_a_2, overlap_z, overlap
double precision :: int_gauss_4G
PROVIDE j1b_gauss_pen
! --------------------------------------------------------------------------------
! -- Dummy call to provide everything
dim1 = 100
A_center(:) = 0.d0
B_center(:) = 1.d0
alpha = 1.d0
beta = 0.1d0
power_A(:) = 1
power_B(:) = 0
call overlap_gaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B &
, overlap_y, d_a_2, overlap_z, overlap, dim1 )
! --------------------------------------------------------------------------------
j1b_gauss_hermII(1:ao_num,1:ao_num) = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k1, k2, l, m, alpha, beta, gama1, gama2, &
!$OMP A_center, B_center, C_center1, C_center2, &
!$OMP power_A, power_B, num_A, num_B, c1, c) &
!$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp, &
!$OMP ao_power, ao_nucl, nucl_coord, &
!$OMP ao_coef_normalized_ordered_transp, &
!$OMP nucl_num, j1b_gauss_pen, j1b_gauss_hermII)
!$OMP DO SCHEDULE (dynamic)
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_ordered_transp(l,j)
do m = 1, ao_prim_num(i)
beta = ao_expo_ordered_transp(m,i)
c = 0.d0
do k1 = 1, nucl_num
gama1 = j1b_gauss_pen(k1)
C_center1(1:3) = nucl_coord(k1,1:3)
do k2 = 1, nucl_num
gama2 = j1b_gauss_pen(k2)
C_center2(1:3) = nucl_coord(k2,1:3)
! < XA | exp[-gama1 r_C1^2 -gama2 r_C2^2] r_C1 \cdot r_C2 | XB >
c1 = int_gauss_4G( A_center, B_center, C_center1, C_center2 &
, power_A, power_B, alpha, beta, gama1, gama2 )
c = c - 2.d0 * gama1 * gama2 * c1
enddo
enddo
j1b_gauss_hermII(i,j) = j1b_gauss_hermII(i,j) &
+ ao_coef_normalized_ordered_transp(l,j) &
* ao_coef_normalized_ordered_transp(m,i) * c
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
END_PROVIDER
!_____________________________________________________________________________________________________________
!
! < XA | exp[-gama1 r_C1^2 -gama2 r_C2^2] r_C1 \cdot r_C2 | XB >
!
double precision function int_gauss_4G( A_center, B_center, C_center1, C_center2, power_A, power_B &
, alpha, beta, gama1, gama2 )
! for max_dim
include 'constants.include.F'
implicit none
integer , intent(in) :: power_A(3), power_B(3)
double precision, intent(in) :: A_center(3), B_center(3), C_center1(3), C_center2(3)
double precision, intent(in) :: alpha, beta, gama1, gama2
integer :: i, dim1, power_C
integer :: iorder(3)
double precision :: AB_expo, fact_AB, AB_center(3), P_AB(0:max_dim,3)
double precision :: gama, fact_C, C_center(3)
double precision :: cx0, cy0, cz0, c_tmp1, c_tmp2, cx, cy, cz
double precision :: int_tmp
double precision :: overlap_gaussian_x
dim1 = 100
! P_AB(0:max_dim,3) polynomial
! AB_center(3) new center
! AB_expo new exponent
! fact_AB constant factor
! iorder(3) i_order(i) = order of the polynomials
call give_explicit_poly_and_gaussian( P_AB, AB_center, AB_expo, fact_AB &
, iorder, alpha, beta, power_A, power_B, A_center, B_center, dim1)
call gaussian_product(gama1, C_center1, gama2, C_center2, fact_C, gama, C_center)
! <<<
! to avoid multi-evaluation
power_C = 0
cx0 = 0.d0
do i = 0, iorder(1)
cx0 = cx0 + P_AB(i,1) * overlap_gaussian_x( AB_center(1), C_center(1), AB_expo, gama, i, power_C, dim1)
enddo
cy0 = 0.d0
do i = 0, iorder(2)
cy0 = cy0 + P_AB(i,2) * overlap_gaussian_x( AB_center(2), C_center(2), AB_expo, gama, i, power_C, dim1)
enddo
cz0 = 0.d0
do i = 0, iorder(3)
cz0 = cz0 + P_AB(i,3) * overlap_gaussian_x( AB_center(3), C_center(3), AB_expo, gama, i, power_C, dim1)
enddo
! >>>
int_tmp = 0.d0
! -----------------------------------------------------------------------------------------------
!
! x term:
! < XA | exp[-gama1 r_C1^2 -gama2 r_C2^2] (x - x_C1) (x - x_C2) | XB >
!
c_tmp1 = 2.d0 * C_center(1) - C_center1(1) - C_center2(1)
c_tmp2 = ( C_center(1) - C_center1(1) ) * ( C_center(1) - C_center2(1) )
cx = 0.d0
do i = 0, iorder(1)
! < XA | exp[-gama r_C^2] (x - x_C)^2 | XB >
power_C = 2
cx = cx + P_AB(i,1) &
* overlap_gaussian_x( AB_center(1), C_center(1), AB_expo, gama, i, power_C, dim1)
! < XA | exp[-gama r_C^2] (x - x_C) | XB >
power_C = 1
cx = cx + P_AB(i,1) * c_tmp1 &
* overlap_gaussian_x( AB_center(1), C_center(1), AB_expo, gama, i, power_C, dim1)
! < XA | exp[-gama r_C^2] | XB >
power_C = 0
cx = cx + P_AB(i,1) * c_tmp2 &
* overlap_gaussian_x( AB_center(1), C_center(1), AB_expo, gama, i, power_C, dim1)
enddo
int_tmp += cx * cy0 * cz0
! -----------------------------------------------------------------------------------------------
! -----------------------------------------------------------------------------------------------
!
! y term:
! < XA | exp[-gama1 r_C1^2 -gama2 r_C2^2] (y - y_C1) (y - y_C2) | XB >
!
c_tmp1 = 2.d0 * C_center(2) - C_center1(2) - C_center2(2)
c_tmp2 = ( C_center(2) - C_center1(2) ) * ( C_center(2) - C_center2(2) )
cy = 0.d0
do i = 0, iorder(2)
! < XA | exp[-gama r_C^2] (y - y_C)^2 | XB >
power_C = 2
cy = cy + P_AB(i,2) &
* overlap_gaussian_x( AB_center(2), C_center(2), AB_expo, gama, i, power_C, dim1)
! < XA | exp[-gama r_C^2] (y - y_C) | XB >
power_C = 1
cy = cy + P_AB(i,2) * c_tmp1 &
* overlap_gaussian_x( AB_center(2), C_center(2), AB_expo, gama, i, power_C, dim1)
! < XA | exp[-gama r_C^2] | XB >
power_C = 0
cy = cy + P_AB(i,2) * c_tmp2 &
* overlap_gaussian_x( AB_center(2), C_center(2), AB_expo, gama, i, power_C, dim1)
enddo
int_tmp += cx0 * cy * cz0
! -----------------------------------------------------------------------------------------------
! -----------------------------------------------------------------------------------------------
!
! z term:
! < XA | exp[-gama1 r_C1^2 -gama2 r_C2^2] (z - z_C1) (z - z_C2) | XB >
!
c_tmp1 = 2.d0 * C_center(3) - C_center1(3) - C_center2(3)
c_tmp2 = ( C_center(3) - C_center1(3) ) * ( C_center(3) - C_center2(3) )
cz = 0.d0
do i = 0, iorder(3)
! < XA | exp[-gama r_C^2] (z - z_C)^2 | XB >
power_C = 2
cz = cz + P_AB(i,3) &
* overlap_gaussian_x( AB_center(3), C_center(3), AB_expo, gama, i, power_C, dim1)
! < XA | exp[-gama r_C^2] (z - z_C) | XB >
power_C = 1
cz = cz + P_AB(i,3) * c_tmp1 &
* overlap_gaussian_x( AB_center(3), C_center(3), AB_expo, gama, i, power_C, dim1)
! < XA | exp[-gama r_C^2] | XB >
power_C = 0
cz = cz + P_AB(i,3) * c_tmp2 &
* overlap_gaussian_x( AB_center(3), C_center(3), AB_expo, gama, i, power_C, dim1)
enddo
int_tmp += cx0 * cy0 * cz
! -----------------------------------------------------------------------------------------------
int_gauss_4G = fact_AB * fact_C * int_tmp
return
end function int_gauss_4G
!_____________________________________________________________________________________________________________
!_____________________________________________________________________________________________________________
BEGIN_PROVIDER [ double precision, j1b_gauss_hermI, (ao_num,ao_num)]
BEGIN_DOC
!
! Hermitian part of 1-body Jastrow factow in the |AO| basis set.
!
! :math:`\langle \chi_A | -0.5 \Delta \tau_{1b} | \chi_B \rangle`
!
END_DOC
implicit none
integer :: num_A, num_B
integer :: power_A(3), power_B(3)
integer :: i, j, k, l, m
double precision :: alpha, beta, gama
double precision :: A_center(3), B_center(3), C_center(3)
double precision :: c1, c2, c
integer :: dim1
double precision :: overlap_y, d_a_2, overlap_z, overlap
double precision :: int_gauss_r0, int_gauss_r2
PROVIDE j1b_gauss_pen
! --------------------------------------------------------------------------------
! -- Dummy call to provide everything
dim1 = 100
A_center(:) = 0.d0
B_center(:) = 1.d0
alpha = 1.d0
beta = 0.1d0
power_A(:) = 1
power_B(:) = 0
call overlap_gaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B &
, overlap_y, d_a_2, overlap_z, overlap, dim1 )
! --------------------------------------------------------------------------------
j1b_gauss_hermI(1:ao_num,1:ao_num) = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l, m, alpha, beta, gama, &
!$OMP A_center, B_center, C_center, power_A, power_B, &
!$OMP num_A, num_B, c1, c2, c) &
!$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp, &
!$OMP ao_power, ao_nucl, nucl_coord, &
!$OMP ao_coef_normalized_ordered_transp, &
!$OMP nucl_num, j1b_gauss_pen, j1b_gauss_hermI)
!$OMP DO SCHEDULE (dynamic)
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_ordered_transp(l,j)
do m = 1, ao_prim_num(i)
beta = ao_expo_ordered_transp(m,i)
c = 0.d0
do k = 1, nucl_num
gama = j1b_gauss_pen(k)
C_center(1:3) = nucl_coord(k,1:3)
! < XA | exp[-gama r_C^2] | XB >
c1 = int_gauss_r0( A_center, B_center, C_center &
, power_A, power_B, alpha, beta, gama )
! < XA | r_A^2 exp[-gama r_C^2] | XB >
c2 = int_gauss_r2( A_center, B_center, C_center &
, power_A, power_B, alpha, beta, gama )
c = c + 3.d0 * gama * c1 - 2.d0 * gama * gama * c2
enddo
j1b_gauss_hermI(i,j) = j1b_gauss_hermI(i,j) &
+ ao_coef_normalized_ordered_transp(l,j) &
* ao_coef_normalized_ordered_transp(m,i) * c
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
END_PROVIDER
!_____________________________________________________________________________________________________________
!
! < XA | exp[-gama r_C^2] | XB >
!
double precision function int_gauss_r0(A_center, B_center, C_center, power_A, power_B, alpha, beta, gama)
! for max_dim
include 'constants.include.F'
implicit none
integer , intent(in) :: power_A(3), power_B(3)
double precision, intent(in) :: A_center(3), B_center(3), C_center(3)
double precision, intent(in) :: alpha, beta, gama
integer :: i, power_C, dim1
integer :: iorder(3)
integer :: nmax
double precision :: AB_expo, fact_AB, AB_center(3), P_AB(0:max_dim,3)
double precision :: cx, cy, cz
double precision :: overlap_gaussian_x
dim1 = 100
! P_AB(0:max_dim,3) polynomial
! AB_center(3) new center
! AB_expo new exponent
! fact_AB constant factor
! iorder(3) i_order(i) = order of the polynomials
call give_explicit_poly_and_gaussian( P_AB, AB_center, AB_expo, fact_AB &
, iorder, alpha, beta, power_A, power_B, A_center, B_center, dim1)
if( fact_AB .lt. 1d-20 ) then
int_gauss_r0 = 0.d0
return
endif
power_C = 0
cx = 0.d0
do i = 0, iorder(1)
cx = cx + P_AB(i,1) * overlap_gaussian_x(AB_center(1), C_center(1), AB_expo, gama, i, power_C, dim1)
enddo
cy = 0.d0
do i = 0, iorder(2)
cy = cy + P_AB(i,2) * overlap_gaussian_x(AB_center(2), C_center(2), AB_expo, gama, i, power_C, dim1)
enddo
cz = 0.d0
do i = 0, iorder(3)
cz = cz + P_AB(i,3) * overlap_gaussian_x(AB_center(3), C_center(3), AB_expo, gama, i, power_C, dim1)
enddo
int_gauss_r0 = fact_AB * cx * cy * cz
return
end function int_gauss_r0
!_____________________________________________________________________________________________________________
!_____________________________________________________________________________________________________________
!_____________________________________________________________________________________________________________
!
! < XA | r_C^2 exp[-gama r_C^2] | XB >
!
double precision function int_gauss_r2(A_center, B_center, C_center, power_A, power_B, alpha, beta, gama)
! for max_dim
include 'constants.include.F'
implicit none
integer, intent(in) :: power_A(3), power_B(3)
double precision, intent(in) :: A_center(3), B_center(3), C_center(3)
double precision, intent(in) :: alpha, beta, gama
integer :: i, power_C, dim1
integer :: iorder(3)
double precision :: AB_expo, fact_AB, AB_center(3), P_AB(0:max_dim,3)
double precision :: cx0, cy0, cz0, cx, cy, cz
double precision :: int_tmp
double precision :: overlap_gaussian_x
dim1 = 100
! P_AB(0:max_dim,3) polynomial centered on AB_center
! AB_center(3) new center
! AB_expo new exponent
! fact_AB constant factor
! iorder(3) i_order(i) = order of the polynomials
call give_explicit_poly_and_gaussian( P_AB, AB_center, AB_expo, fact_AB &
, iorder, alpha, beta, power_A, power_B, A_center, B_center, dim1)
! <<<
! to avoid multi-evaluation
power_C = 0
cx0 = 0.d0
do i = 0, iorder(1)
cx0 = cx0 + P_AB(i,1) * overlap_gaussian_x(AB_center(1), C_center(1), AB_expo, gama, i, power_C, dim1)
enddo
cy0 = 0.d0
do i = 0, iorder(2)
cy0 = cy0 + P_AB(i,2) * overlap_gaussian_x(AB_center(2), C_center(2), AB_expo, gama, i, power_C, dim1)
enddo
cz0 = 0.d0
do i = 0, iorder(3)
cz0 = cz0 + P_AB(i,3) * overlap_gaussian_x(AB_center(3), C_center(3), AB_expo, gama, i, power_C, dim1)
enddo
! >>>
int_tmp = 0.d0
power_C = 2
! ( x - XC)^2
cx = 0.d0
do i = 0, iorder(1)
cx = cx + P_AB(i,1) * overlap_gaussian_x(AB_center(1), C_center(1), AB_expo, gama, i, power_C, dim1)
enddo
int_tmp += cx * cy0 * cz0
! ( y - YC)^2
cy = 0.d0
do i = 0, iorder(2)
cy = cy + P_AB(i,2) * overlap_gaussian_x(AB_center(2), C_center(2), AB_expo, gama, i, power_C, dim1)
enddo
int_tmp += cx0 * cy * cz0
! ( z - ZC)^2
cz = 0.d0
do i = 0, iorder(3)
cz = cz + P_AB(i,3) * overlap_gaussian_x(AB_center(3), C_center(3), AB_expo, gama, i, power_C, dim1)
enddo
int_tmp += cx0 * cy0 * cz
int_gauss_r2 = fact_AB * int_tmp
return
end function int_gauss_r2
!_____________________________________________________________________________________________________________
!_____________________________________________________________________________________________________________

303
src/ao_tc_eff_map/one_e_1bgauss_lap.irp.f Normal file
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@ -0,0 +1,303 @@
! ---
BEGIN_PROVIDER [ double precision, j1b_gauss_hermI, (ao_num,ao_num)]
BEGIN_DOC
!
! :math:`\langle \chi_A | -0.5 \Delta \tau_{1b} | \chi_B \rangle`
!
END_DOC
implicit none
integer :: num_A, num_B
integer :: power_A(3), power_B(3)
integer :: i, j, k, l, m
double precision :: alpha, beta, gama, coef
double precision :: A_center(3), B_center(3), C_center(3)
double precision :: c1, c2, c
integer :: dim1
double precision :: overlap_y, d_a_2, overlap_z, overlap
double precision :: int_gauss_r0, int_gauss_r2
PROVIDE j1b_type j1b_pen j1b_coeff
! --------------------------------------------------------------------------------
! -- Dummy call to provide everything
dim1 = 100
A_center(:) = 0.d0
B_center(:) = 1.d0
alpha = 1.d0
beta = 0.1d0
power_A(:) = 1
power_B(:) = 0
call overlap_gaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B &
, overlap_y, d_a_2, overlap_z, overlap, dim1 )
! --------------------------------------------------------------------------------
j1b_gauss_hermI(1:ao_num,1:ao_num) = 0.d0
if(j1b_type .eq. 1) then
! \tau_1b = \sum_iA -[1 - exp(-alpha_A r_iA^2)]
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l, m, alpha, beta, gama, &
!$OMP A_center, B_center, C_center, power_A, power_B, &
!$OMP num_A, num_B, c1, c2, c) &
!$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp, &
!$OMP ao_power, ao_nucl, nucl_coord, &
!$OMP ao_coef_normalized_ordered_transp, &
!$OMP nucl_num, j1b_pen, j1b_gauss_hermI)
!$OMP DO SCHEDULE (dynamic)
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_ordered_transp(l,j)
do m = 1, ao_prim_num(i)
beta = ao_expo_ordered_transp(m,i)
c = 0.d0
do k = 1, nucl_num
gama = j1b_pen(k)
C_center(1:3) = nucl_coord(k,1:3)
! < XA | exp[-gama r_C^2] | XB >
c1 = int_gauss_r0( A_center, B_center, C_center &
, power_A, power_B, alpha, beta, gama )
! < XA | r_A^2 exp[-gama r_C^2] | XB >
c2 = int_gauss_r2( A_center, B_center, C_center &
, power_A, power_B, alpha, beta, gama )
c = c + 3.d0 * gama * c1 - 2.d0 * gama * gama * c2
enddo
j1b_gauss_hermI(i,j) = j1b_gauss_hermI(i,j) &
+ ao_coef_normalized_ordered_transp(l,j) &
* ao_coef_normalized_ordered_transp(m,i) * c
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
elseif(j1b_type .eq. 2) then
! \tau_1b = \sum_iA [c_A exp(-alpha_A r_iA^2)]
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l, m, alpha, beta, gama, coef, &
!$OMP A_center, B_center, C_center, power_A, power_B, &
!$OMP num_A, num_B, c1, c2, c) &
!$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp, &
!$OMP ao_power, ao_nucl, nucl_coord, &
!$OMP ao_coef_normalized_ordered_transp, &
!$OMP nucl_num, j1b_pen, j1b_gauss_hermI, &
!$OMP j1b_coeff)
!$OMP DO SCHEDULE (dynamic)
do j = 1, ao_num
num_A = ao_nucl(j)
power_A(1:3) = ao_power(j,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
do i = 1, ao_num
num_B = ao_nucl(i)
power_B(1:3) = ao_power(i,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
do l = 1, ao_prim_num(j)
alpha = ao_expo_ordered_transp(l,j)
do m = 1, ao_prim_num(i)
beta = ao_expo_ordered_transp(m,i)
c = 0.d0
do k = 1, nucl_num
gama = j1b_pen (k)
coef = j1b_coeff(k)
C_center(1:3) = nucl_coord(k,1:3)
! < XA | exp[-gama r_C^2] | XB >
c1 = int_gauss_r0( A_center, B_center, C_center &
, power_A, power_B, alpha, beta, gama )
! < XA | r_A^2 exp[-gama r_C^2] | XB >
c2 = int_gauss_r2( A_center, B_center, C_center &
, power_A, power_B, alpha, beta, gama )
c = c + 3.d0 * gama * coef * c1 - 2.d0 * gama * gama * coef * c2
enddo
j1b_gauss_hermI(i,j) = j1b_gauss_hermI(i,j) &
+ ao_coef_normalized_ordered_transp(l,j) &
* ao_coef_normalized_ordered_transp(m,i) * c
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
endif
END_PROVIDER
!_____________________________________________________________________________________________________________
!
! < XA | exp[-gama r_C^2] | XB >
!
double precision function int_gauss_r0(A_center, B_center, C_center, power_A, power_B, alpha, beta, gama)
! for max_dim
include 'constants.include.F'
implicit none
integer , intent(in) :: power_A(3), power_B(3)
double precision, intent(in) :: A_center(3), B_center(3), C_center(3)
double precision, intent(in) :: alpha, beta, gama
integer :: i, power_C, dim1
integer :: iorder(3)
integer :: nmax
double precision :: AB_expo, fact_AB, AB_center(3), P_AB(0:max_dim,3)
double precision :: cx, cy, cz
double precision :: overlap_gaussian_x
dim1 = 100
! P_AB(0:max_dim,3) polynomial
! AB_center(3) new center
! AB_expo new exponent
! fact_AB constant factor
! iorder(3) i_order(i) = order of the polynomials
call give_explicit_poly_and_gaussian( P_AB, AB_center, AB_expo, fact_AB &
, iorder, alpha, beta, power_A, power_B, A_center, B_center, dim1)
if( fact_AB .lt. 1d-20 ) then
int_gauss_r0 = 0.d0
return
endif
power_C = 0
cx = 0.d0
do i = 0, iorder(1)
cx = cx + P_AB(i,1) * overlap_gaussian_x(AB_center(1), C_center(1), AB_expo, gama, i, power_C, dim1)
enddo
cy = 0.d0
do i = 0, iorder(2)
cy = cy + P_AB(i,2) * overlap_gaussian_x(AB_center(2), C_center(2), AB_expo, gama, i, power_C, dim1)
enddo
cz = 0.d0
do i = 0, iorder(3)
cz = cz + P_AB(i,3) * overlap_gaussian_x(AB_center(3), C_center(3), AB_expo, gama, i, power_C, dim1)
enddo
int_gauss_r0 = fact_AB * cx * cy * cz
return
end function int_gauss_r0
!_____________________________________________________________________________________________________________
!_____________________________________________________________________________________________________________
!_____________________________________________________________________________________________________________
!
! < XA | r_C^2 exp[-gama r_C^2] | XB >
!
double precision function int_gauss_r2(A_center, B_center, C_center, power_A, power_B, alpha, beta, gama)
! for max_dim
include 'constants.include.F'
implicit none
integer, intent(in) :: power_A(3), power_B(3)
double precision, intent(in) :: A_center(3), B_center(3), C_center(3)
double precision, intent(in) :: alpha, beta, gama
integer :: i, power_C, dim1
integer :: iorder(3)
double precision :: AB_expo, fact_AB, AB_center(3), P_AB(0:max_dim,3)
double precision :: cx0, cy0, cz0, cx, cy, cz
double precision :: int_tmp
double precision :: overlap_gaussian_x
dim1 = 100
! P_AB(0:max_dim,3) polynomial centered on AB_center
! AB_center(3) new center
! AB_expo new exponent
! fact_AB constant factor
! iorder(3) i_order(i) = order of the polynomials
call give_explicit_poly_and_gaussian( P_AB, AB_center, AB_expo, fact_AB &
, iorder, alpha, beta, power_A, power_B, A_center, B_center, dim1)
! <<<
! to avoid multi-evaluation
power_C = 0
cx0 = 0.d0
do i = 0, iorder(1)
cx0 = cx0 + P_AB(i,1) * overlap_gaussian_x(AB_center(1), C_center(1), AB_expo, gama, i, power_C, dim1)
enddo
cy0 = 0.d0
do i = 0, iorder(2)
cy0 = cy0 + P_AB(i,2) * overlap_gaussian_x(AB_center(2), C_center(2), AB_expo, gama, i, power_C, dim1)
enddo
cz0 = 0.d0
do i = 0, iorder(3)
cz0 = cz0 + P_AB(i,3) * overlap_gaussian_x(AB_center(3), C_center(3), AB_expo, gama, i, power_C, dim1)
enddo
! >>>
int_tmp = 0.d0
power_C = 2
! ( x - XC)^2
cx = 0.d0
do i = 0, iorder(1)
cx = cx + P_AB(i,1) * overlap_gaussian_x(AB_center(1), C_center(1), AB_expo, gama, i, power_C, dim1)
enddo
int_tmp += cx * cy0 * cz0
! ( y - YC)^2
cy = 0.d0
do i = 0, iorder(2)
cy = cy + P_AB(i,2) * overlap_gaussian_x(AB_center(2), C_center(2), AB_expo, gama, i, power_C, dim1)
enddo
int_tmp += cx0 * cy * cz0
! ( z - ZC)^2
cz = 0.d0
do i = 0, iorder(3)
cz = cz + P_AB(i,3) * overlap_gaussian_x(AB_center(3), C_center(3), AB_expo, gama, i, power_C, dim1)
enddo
int_tmp += cx0 * cy0 * cz
int_gauss_r2 = fact_AB * int_tmp
return
end function int_gauss_r2
!_____________________________________________________________________________________________________________
!_____________________________________________________________________________________________________________

82
src/ao_tc_eff_map/one_e_1bgauss_nonherm.irp.f
View File

@ -1,11 +1,10 @@
! ---
BEGIN_PROVIDER [ double precision, j1b_gauss_nonherm, (ao_num,ao_num)]
BEGIN_DOC
!
! Hermitian part of 1-body Jastrow factow in the |AO| basis set.
!
! \langle \chi_i | - grad \tau_{1b} \cdot grad | \chi_j \rangle =
! 2 \sum_A aA \langle \chi_i | exp[-aA riA^2] (ri-rA) \cdot grad | \chi_j \rangle
! j1b_gauss_nonherm(i,j) = \langle \chi_j | - grad \tau_{1b} \cdot grad | \chi_i \rangle
!
END_DOC
@ -14,7 +13,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_nonherm, (ao_num,ao_num)]
integer :: num_A, num_B
integer :: power_A(3), power_B(3)
integer :: i, j, k, l, m
double precision :: alpha, beta, gama
double precision :: alpha, beta, gama, coef
double precision :: A_center(3), B_center(3), C_center(3)
double precision :: c1, c
@ -23,7 +22,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_nonherm, (ao_num,ao_num)]
double precision :: int_gauss_deriv
PROVIDE j1b_gauss_pen
PROVIDE j1b_type j1b_pen j1b_coeff
! --------------------------------------------------------------------------------
! -- Dummy call to provide everything
@ -41,6 +40,9 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_nonherm, (ao_num,ao_num)]
j1b_gauss_nonherm(1:ao_num,1:ao_num) = 0.d0
if(j1b_type .eq. 1) then
! \tau_1b = \sum_iA -[1 - exp(-alpha_A r_iA^2)]
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l, m, alpha, beta, gama, &
@ -49,18 +51,14 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_nonherm, (ao_num,ao_num)]
!$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp, &
!$OMP ao_power, ao_nucl, nucl_coord, &
!$OMP ao_coef_normalized_ordered_transp, &
!$OMP nucl_num, j1b_gauss_pen, j1b_gauss_nonherm)
!$OMP nucl_num, j1b_pen, j1b_gauss_nonherm)
!$OMP DO SCHEDULE (dynamic)
do j = 1, ao_num
num_A = ao_nucl(j)
power_A(1:3) = ao_power(j,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
do i = 1, ao_num
num_B = ao_nucl(i)
power_B(1:3) = ao_power(i,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
@ -73,8 +71,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_nonherm, (ao_num,ao_num)]
c = 0.d0
do k = 1, nucl_num
gama = j1b_gauss_pen(k)
gama = j1b_pen(k)
C_center(1:3) = nucl_coord(k,1:3)
! \langle \chi_A | exp[-gama r_C^2] r_C \cdot grad | \chi_B \rangle
@ -87,15 +84,68 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_nonherm, (ao_num,ao_num)]
j1b_gauss_nonherm(i,j) = j1b_gauss_nonherm(i,j) &
+ ao_coef_normalized_ordered_transp(l,j) &
* ao_coef_normalized_ordered_transp(m,i) * c
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
elseif(j1b_type .eq. 2) then
! \tau_1b = \sum_iA [c_A exp(-alpha_A r_iA^2)]
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l, m, alpha, beta, gama, coef, &
!$OMP A_center, B_center, C_center, power_A, power_B, &
!$OMP num_A, num_B, c1, c) &
!$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp, &
!$OMP ao_power, ao_nucl, nucl_coord, &
!$OMP ao_coef_normalized_ordered_transp, &
!$OMP nucl_num, j1b_pen, j1b_gauss_nonherm, &
!$OMP j1b_coeff)
!$OMP DO SCHEDULE (dynamic)
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_ordered_transp(l,j)
do m = 1, ao_prim_num(i)
beta = ao_expo_ordered_transp(m,i)
c = 0.d0
do k = 1, nucl_num
gama = j1b_pen (k)
coef = j1b_coeff(k)
C_center(1:3) = nucl_coord(k,1:3)
! \langle \chi_A | exp[-gama r_C^2] r_C \cdot grad | \chi_B \rangle
c1 = int_gauss_deriv( A_center, B_center, C_center &
, power_A, power_B, alpha, beta, gama )
c = c + 2.d0 * gama * coef * c1
enddo
j1b_gauss_nonherm(i,j) = j1b_gauss_nonherm(i,j) &
+ ao_coef_normalized_ordered_transp(l,j) &
* ao_coef_normalized_ordered_transp(m,i) * c
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
endif
END_PROVIDER
@ -317,3 +367,5 @@ double precision function int_gauss_deriv(A_center, B_center, C_center, power_A,
end function int_gauss_deriv
!_____________________________________________________________________________________________________________
!_____________________________________________________________________________________________________________

800
src/ao_tc_eff_map/two_e_1bgauss_coul.irp.f
View File

@ -1,800 +0,0 @@
double precision function j1b_gauss_coul(i, j, k, l)
BEGIN_DOC
!
! integral in the AO basis:
! i(r1) j(r1) f(r12) k(r2) l(r2)
!
! with:
! f(r12) = - [ 0.5 / r12 ] (r1-r2) \cdot \sum_A (-2 a_A) [ r1A exp(-aA r1A^2) - r2A exp(-aA r2A^2) ]
! = [ 1 / r12 ] \sum_A a_A [ (r1-RA)^2 exp(-aA r1A^2)
! + (r2-RA)^2 exp(-aA r2A^2)
! - (r1-RA) \cdot (r2-RA) exp(-aA r1A^2)
! - (r1-RA) \cdot (r2-RA) exp(-aA r2A^2) ]
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i, j, k, l
integer :: p, q, r, s, ii
integer :: num_i, num_j, num_k, num_l, num_ii
integer :: I_power(3), J_power(3), K_power(3), L_power(3)
integer :: iorder_p(3), iorder_q(3)
integer :: shift_P(3), shift_Q(3)
integer :: dim1
double precision :: coef1, coef2, coef3, coef4
double precision :: expo1, expo2, expo3, expo4
double precision :: p_inv, q_inv
double precision :: P_new_tmp(0:max_dim,3), P_center_tmp(3), fact_p_tmp, pp_tmp
double precision :: Q_new_tmp(0:max_dim,3), Q_center_tmp(3), fact_q_tmp, qq_tmp
double precision :: P_new(0:max_dim,3), P_center(3), fact_p, pp
double precision :: Q_new(0:max_dim,3), Q_center(3), fact_q, qq
double precision :: I_center(3), J_center(3), K_center(3), L_center(3)
double precision :: expoii, factii, Centerii(3)
double precision :: ff, gg, cx, cy, cz
double precision :: general_primitive_integral_coul_shifted
PROVIDE j1b_gauss_pen
dim1 = n_pt_max_integrals
num_i = ao_nucl(i)
num_j = ao_nucl(j)
num_k = ao_nucl(k)
num_l = ao_nucl(l)
do p = 1, 3
I_power(p) = ao_power(i,p)
J_power(p) = ao_power(j,p)
K_power(p) = ao_power(k,p)
L_power(p) = ao_power(l,p)
I_center(p) = nucl_coord(num_i,p)
J_center(p) = nucl_coord(num_j,p)
K_center(p) = nucl_coord(num_k,p)
L_center(p) = nucl_coord(num_l,p)
enddo
j1b_gauss_coul = 0.d0
! -------------------------------------------------------------------------------------------------------------------
!
! [ 1 / r12 ] \sum_A a_A [ (r1-RA)^2 exp(-aA r1A^2)
!
! -------------------------------------------------------------------------------------------------------------------
shift_Q = (/ 0, 0, 0 /)
do p = 1, ao_prim_num(i)
coef1 = ao_coef_normalized_ordered_transp(p, i)
expo1 = ao_expo_ordered_transp(p, i)
do q = 1, ao_prim_num(j)
coef2 = coef1 * ao_coef_normalized_ordered_transp(q, j)
expo2 = ao_expo_ordered_transp(q, j)
call give_explicit_poly_and_gaussian( P_new_tmp, P_center_tmp, pp_tmp, fact_p_tmp, iorder_p, expo1, expo2 &
, I_power, J_power, I_center, J_center, dim1 )
do r = 1, ao_prim_num(k)
coef3 = coef2 * ao_coef_normalized_ordered_transp(r, k)
expo3 = ao_expo_ordered_transp(r, k)
do s = 1, ao_prim_num(l)
coef4 = coef3 * ao_coef_normalized_ordered_transp(s, l)
expo4 = ao_expo_ordered_transp(s, l)
call give_explicit_poly_and_gaussian( Q_new, Q_center, qq, fact_q, iorder_q, expo3, expo4 &
, K_power, L_power, K_center, L_center, dim1 )
q_inv = 1.d0 / qq
cx = 0.d0
cy = 0.d0
cz = 0.d0
do ii = 1, nucl_num
expoii = j1b_gauss_pen(ii)
Centerii(1:3) = nucl_coord(ii, 1:3)
call gaussian_product(pp_tmp, P_center_tmp, expoii, Centerii, factii, pp, P_center)
fact_p = fact_p_tmp * factii
p_inv = 1.d0 / pp
! pol centerd on P_center_tmp ==> centerd on P_center
call pol_modif_center( P_center_tmp, P_center, iorder_p, P_new_tmp, P_new)
! ----------------------------------------------------------------------------------------------------
! x term:
ff = P_center(1) - Centerii(1)
shift_P = (/ 2, 0, 0 /)
cx = cx + expoii * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P = (/ 1, 0, 0 /)
cx = cx + expoii * 2.d0 * ff * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P = (/ 0, 0, 0 /)
cx = cx + expoii * ff * ff * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! y term:
ff = P_center(2) - Centerii(2)
shift_P = (/ 0, 2, 0 /)
cy = cy + expoii * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P = (/ 0, 1, 0 /)
cy = cy + expoii * 2.d0 * ff * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P = (/ 0, 0, 0 /)
cy = cy + expoii * ff * ff * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! z term:
ff = P_center(3) - Centerii(3)
shift_P = (/ 0, 0, 2 /)
cz = cz + expoii * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P = (/ 0, 0, 1 /)
cz = cz + expoii * 2.d0 * ff * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P = (/ 0, 0, 0 /)
cz = cz + expoii * ff * ff * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
enddo
j1b_gauss_coul = j1b_gauss_coul + coef4 * ( cx + cy + cz )
enddo ! s
enddo ! r
enddo ! q
enddo ! p
! -------------------------------------------------------------------------------------------------------------------
! -------------------------------------------------------------------------------------------------------------------
! -------------------------------------------------------------------------------------------------------------------
!
! [ 1 / r12 ] \sum_A a_A [ (r2-RA)^2 exp(-aA r2A^2)
!
! -------------------------------------------------------------------------------------------------------------------
shift_P = (/ 0, 0, 0 /)
do p = 1, ao_prim_num(i)
coef1 = ao_coef_normalized_ordered_transp(p, i)
expo1 = ao_expo_ordered_transp(p, i)
do q = 1, ao_prim_num(j)
coef2 = coef1 * ao_coef_normalized_ordered_transp(q, j)
expo2 = ao_expo_ordered_transp(q, j)
call give_explicit_poly_and_gaussian( P_new, P_center, pp, fact_p, iorder_p, expo1, expo2 &
, I_power, J_power, I_center, J_center, dim1 )
p_inv = 1.d0 / pp
do r = 1, ao_prim_num(k)
coef3 = coef2 * ao_coef_normalized_ordered_transp(r, k)
expo3 = ao_expo_ordered_transp(r, k)
do s = 1, ao_prim_num(l)
coef4 = coef3 * ao_coef_normalized_ordered_transp(s, l)
expo4 = ao_expo_ordered_transp(s, l)
call give_explicit_poly_and_gaussian( Q_new_tmp, Q_center_tmp, qq_tmp, fact_q_tmp, iorder_q, expo3, expo4 &
, K_power, L_power, K_center, L_center, dim1 )
cx = 0.d0
cy = 0.d0
cz = 0.d0
do ii = 1, nucl_num
expoii = j1b_gauss_pen(ii)
Centerii(1:3) = nucl_coord(ii, 1:3)
call gaussian_product(qq_tmp, Q_center_tmp, expoii, Centerii, factii, qq, Q_center)
fact_q = fact_q_tmp * factii
q_inv = 1.d0 / qq
! pol centerd on Q_center_tmp ==> centerd on Q_center
call pol_modif_center( Q_center_tmp, Q_center, iorder_q, Q_new_tmp, Q_new)
! ----------------------------------------------------------------------------------------------------
! x term:
ff = Q_center(1) - Centerii(1)
shift_Q = (/ 2, 0, 0 /)
cx = cx + expoii * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_Q = (/ 1, 0, 0 /)
cx = cx + expoii * 2.d0 * ff * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_Q = (/ 0, 0, 0 /)
cx = cx + expoii * ff * ff * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! y term:
ff = Q_center(2) - Centerii(2)
shift_Q = (/ 0, 2, 0 /)
cy = cy + expoii * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_Q = (/ 0, 1, 0 /)
cy = cy + expoii * 2.d0 * ff * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_Q = (/ 0, 0, 0 /)
cy = cy + expoii * ff * ff * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! z term:
ff = Q_center(3) - Centerii(3)
shift_Q = (/ 0, 0, 2 /)
cz = cz + expoii * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_Q = (/ 0, 0, 1 /)
cz = cz + expoii * 2.d0 * ff * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_Q = (/ 0, 0, 0 /)
cz = cz + expoii * ff * ff * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
enddo
j1b_gauss_coul = j1b_gauss_coul + coef4 * ( cx + cy + cz )
enddo ! s
enddo ! r
enddo ! q
enddo ! p
! -------------------------------------------------------------------------------------------------------------------
! -------------------------------------------------------------------------------------------------------------------
! -------------------------------------------------------------------------------------------------------------------
!
! - [ 1 / r12 ] \sum_A a_A [ (r1-RA) \cdot (r2-RA) exp(-aA r1A^2) ]
!
! -------------------------------------------------------------------------------------------------------------------
do p = 1, ao_prim_num(i)
coef1 = ao_coef_normalized_ordered_transp(p, i)
expo1 = ao_expo_ordered_transp(p, i)
do q = 1, ao_prim_num(j)
coef2 = coef1 * ao_coef_normalized_ordered_transp(q, j)
expo2 = ao_expo_ordered_transp(q, j)
call give_explicit_poly_and_gaussian( P_new_tmp, P_center_tmp, pp_tmp, fact_p_tmp, iorder_p, expo1, expo2 &
, I_power, J_power, I_center, J_center, dim1 )
do r = 1, ao_prim_num(k)
coef3 = coef2 * ao_coef_normalized_ordered_transp(r, k)
expo3 = ao_expo_ordered_transp(r, k)
do s = 1, ao_prim_num(l)
coef4 = coef3 * ao_coef_normalized_ordered_transp(s, l)
expo4 = ao_expo_ordered_transp(s, l)
call give_explicit_poly_and_gaussian( Q_new, Q_center, qq, fact_q, iorder_q, expo3, expo4 &
, K_power, L_power, K_center, L_center, dim1 )
q_inv = 1.d0 / qq
cx = 0.d0
cy = 0.d0
cz = 0.d0
do ii = 1, nucl_num
expoii = j1b_gauss_pen(ii)
Centerii(1:3) = nucl_coord(ii, 1:3)
call gaussian_product(pp_tmp, P_center_tmp, expoii, Centerii, factii, pp, P_center)
fact_p = fact_p_tmp * factii
p_inv = 1.d0 / pp
! pol centerd on P_center_tmp ==> centerd on P_center
call pol_modif_center( P_center_tmp, P_center, iorder_p, P_new_tmp, P_new)
! ----------------------------------------------------------------------------------------------------
! x term:
ff = P_center(1) - Centerii(1)
gg = Q_center(1) - Centerii(1)
shift_p = (/ 1, 0, 0 /)
shift_Q = (/ 1, 0, 0 /)
cx = cx + expoii * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_p = (/ 1, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cx = cx + expoii * gg * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 1, 0, 0 /)
cx = cx + expoii * ff * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cx = cx + expoii * ff * gg * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! y term:
ff = P_center(2) - Centerii(2)
gg = Q_center(2) - Centerii(2)
shift_p = (/ 0, 1, 0 /)
shift_Q = (/ 0, 1, 0 /)
cy = cy + expoii * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_p = (/ 0, 1, 0 /)
shift_Q = (/ 0, 0, 0 /)
cy = cy + expoii * gg * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 1, 0 /)
cy = cy + expoii * ff * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cy = cy + expoii * ff * gg * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! z term:
ff = P_center(3) - Centerii(3)
gg = Q_center(3) - Centerii(3)
shift_p = (/ 0, 0, 1 /)
shift_Q = (/ 0, 0, 1 /)
cz = cz + expoii * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 1 /)
shift_Q = (/ 0, 0, 0 /)
cz = cz + expoii * gg * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 1 /)
cz = cz + expoii * ff * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cz = cz + expoii * ff * gg * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
enddo
j1b_gauss_coul = j1b_gauss_coul - coef4 * ( cx + cy + cz )
enddo ! s
enddo ! r
enddo ! q
enddo ! p
! -------------------------------------------------------------------------------------------------------------------
! -------------------------------------------------------------------------------------------------------------------
! -------------------------------------------------------------------------------------------------------------------
!
! - [ 1 / r12 ] \sum_A a_A [ (r1-RA) \cdot (r2-RA) exp(-aA r2A^2) ]
!
! -------------------------------------------------------------------------------------------------------------------
do p = 1, ao_prim_num(i)
coef1 = ao_coef_normalized_ordered_transp(p, i)
expo1 = ao_expo_ordered_transp(p, i)
do q = 1, ao_prim_num(j)
coef2 = coef1 * ao_coef_normalized_ordered_transp(q, j)
expo2 = ao_expo_ordered_transp(q, j)
call give_explicit_poly_and_gaussian( P_new, P_center, pp, fact_p, iorder_p, expo1, expo2 &
, I_power, J_power, I_center, J_center, dim1 )
p_inv = 1.d0 / pp
do r = 1, ao_prim_num(k)
coef3 = coef2 * ao_coef_normalized_ordered_transp(r, k)
expo3 = ao_expo_ordered_transp(r, k)
do s = 1, ao_prim_num(l)
coef4 = coef3 * ao_coef_normalized_ordered_transp(s, l)
expo4 = ao_expo_ordered_transp(s, l)
call give_explicit_poly_and_gaussian( Q_new_tmp, Q_center_tmp, qq_tmp, fact_q_tmp, iorder_q, expo3, expo4 &
, K_power, L_power, K_center, L_center, dim1 )
cx = 0.d0
cy = 0.d0
cz = 0.d0
do ii = 1, nucl_num
expoii = j1b_gauss_pen(ii)
Centerii(1:3) = nucl_coord(ii, 1:3)
call gaussian_product(qq_tmp, Q_center_tmp, expoii, Centerii, factii, qq, Q_center)
fact_q = fact_q_tmp * factii
q_inv = 1.d0 / qq
! pol centerd on Q_center_tmp ==> centerd on Q_center
call pol_modif_center( Q_center_tmp, Q_center, iorder_q, Q_new_tmp, Q_new)
! ----------------------------------------------------------------------------------------------------
! x term:
ff = P_center(1) - Centerii(1)
gg = Q_center(1) - Centerii(1)
shift_p = (/ 1, 0, 0 /)
shift_Q = (/ 1, 0, 0 /)
cx = cx + expoii * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_p = (/ 1, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cx = cx + expoii * gg * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 1, 0, 0 /)
cx = cx + expoii * ff * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cx = cx + expoii * ff * gg * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! y term:
ff = P_center(2) - Centerii(2)
gg = Q_center(2) - Centerii(2)
shift_p = (/ 0, 1, 0 /)
shift_Q = (/ 0, 1, 0 /)
cy = cy + expoii * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_p = (/ 0, 1, 0 /)
shift_Q = (/ 0, 0, 0 /)
cy = cy + expoii * gg * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 1, 0 /)
cy = cy + expoii * ff * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cy = cy + expoii * ff * gg * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! z term:
ff = P_center(3) - Centerii(3)
gg = Q_center(3) - Centerii(3)
shift_p = (/ 0, 0, 1 /)
shift_Q = (/ 0, 0, 1 /)
cz = cz + expoii * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 1 /)
shift_Q = (/ 0, 0, 0 /)
cz = cz + expoii * gg * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 1 /)
cz = cz + expoii * ff * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cz = cz + expoii * ff * gg * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
enddo
j1b_gauss_coul = j1b_gauss_coul - coef4 * ( cx + cy + cz )
enddo ! s
enddo ! r
enddo ! q
enddo ! p
! -------------------------------------------------------------------------------------------------------------------
! -------------------------------------------------------------------------------------------------------------------
return
end function j1b_gauss_coul
!______________________________________________________________________________________________________________________
!______________________________________________________________________________________________________________________
double precision function general_primitive_integral_coul_shifted( dim &
, P_new, P_center, fact_p, p, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, q, q_inv, iorder_q, shift_Q )
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: dim
integer, intent(in) :: iorder_p(3), shift_P(3)
integer, intent(in) :: iorder_q(3), shift_Q(3)
double precision, intent(in) :: P_new(0:max_dim,3), P_center(3), fact_p, p, p_inv
double precision, intent(in) :: Q_new(0:max_dim,3), Q_center(3), fact_q, q, q_inv
integer :: n_Ix, n_Iy, n_Iz, nx, ny, nz
integer :: ix, iy, iz, jx, jy, jz, i
integer :: n_pt_tmp, n_pt_out, iorder
integer :: ii, jj
double precision :: rho, dist
double precision :: dx(0:max_dim), Ix_pol(0:max_dim)
double precision :: dy(0:max_dim), Iy_pol(0:max_dim)
double precision :: dz(0:max_dim), Iz_pol(0:max_dim)
double precision :: a, b, c, d, e, f, accu, pq, const
double precision :: pq_inv, p10_1, p10_2, p01_1, p01_2, pq_inv_2
double precision :: d1(0:max_dim), d_poly(0:max_dim)
double precision :: p_plus_q
double precision :: rint_sum
general_primitive_integral_coul_shifted = 0.d0
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: dx, Ix_pol, dy, Iy_pol, dz, Iz_pol
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: d1, d_poly
! Gaussian Product
! ----------------
p_plus_q = (p+q)
pq = p_inv * 0.5d0 * q_inv
pq_inv = 0.5d0 / p_plus_q
p10_1 = q * pq ! 1/(2p)
p01_1 = p * pq ! 1/(2q)
pq_inv_2 = pq_inv + pq_inv
p10_2 = pq_inv_2 * p10_1 * q ! 0.5d0 * q / (pq + p*p)
p01_2 = pq_inv_2 * p01_1 * p ! 0.5d0 * p / (q*q + pq)
accu = 0.d0
iorder = iorder_p(1) + iorder_q(1) + iorder_p(1) + iorder_q(1)
iorder = iorder + shift_P(1) + shift_Q(1)
iorder = iorder + shift_P(1) + shift_Q(1)
!DIR$ VECTOR ALIGNED
do ix = 0, iorder
Ix_pol(ix) = 0.d0
enddo
n_Ix = 0
do ix = 0, iorder_p(1)
ii = ix + shift_P(1)
a = P_new(ix,1)
if(abs(a) < thresh) cycle
do jx = 0, iorder_q(1)
jj = jx + shift_Q(1)
d = a * Q_new(jx,1)
if(abs(d) < thresh) cycle
!DEC$ FORCEINLINE
call give_polynom_mult_center_x( P_center(1), Q_center(1), ii, jj &
, p, q, iorder, pq_inv, pq_inv_2, p10_1, p01_1, p10_2, p01_2, dx, nx )
!DEC$ FORCEINLINE
call add_poly_multiply(dx, nx, d, Ix_pol, n_Ix)
enddo
enddo
if(n_Ix == -1) then
return
endif
iorder = iorder_p(2) + iorder_q(2) + iorder_p(2) + iorder_q(2)
iorder = iorder + shift_P(2) + shift_Q(2)
iorder = iorder + shift_P(2) + shift_Q(2)
!DIR$ VECTOR ALIGNED
do ix = 0, iorder
Iy_pol(ix) = 0.d0
enddo
n_Iy = 0
do iy = 0, iorder_p(2)
if(abs(P_new(iy,2)) > thresh) then
ii = iy + shift_P(2)
b = P_new(iy,2)
do jy = 0, iorder_q(2)
jj = jy + shift_Q(2)
e = b * Q_new(jy,2)
if(abs(e) < thresh) cycle
!DEC$ FORCEINLINE
call give_polynom_mult_center_x( P_center(2), Q_center(2), ii, jj &
, p, q, iorder, pq_inv, pq_inv_2, p10_1, p01_1, p10_2, p01_2, dy, ny )
!DEC$ FORCEINLINE
call add_poly_multiply(dy, ny, e, Iy_pol, n_Iy)
enddo
endif
enddo
if(n_Iy == -1) then
return
endif
iorder = iorder_p(3) + iorder_q(3) + iorder_p(3) + iorder_q(3)
iorder = iorder + shift_P(3) + shift_Q(3)
iorder = iorder + shift_P(3) + shift_Q(3)
do ix = 0, iorder
Iz_pol(ix) = 0.d0
enddo
n_Iz = 0
do iz = 0, iorder_p(3)
if( abs(P_new(iz,3)) > thresh ) then
ii = iz + shift_P(3)
c = P_new(iz,3)
do jz = 0, iorder_q(3)
jj = jz + shift_Q(3)
f = c * Q_new(jz,3)
if(abs(f) < thresh) cycle
!DEC$ FORCEINLINE
call give_polynom_mult_center_x( P_center(3), Q_center(3), ii, jj &
, p, q, iorder, pq_inv, pq_inv_2, p10_1, p01_1, p10_2, p01_2, dz, nz )
!DEC$ FORCEINLINE
call add_poly_multiply(dz, nz, f, Iz_pol, n_Iz)
enddo
endif
enddo
if(n_Iz == -1) then
return
endif
rho = p * q * pq_inv_2
dist = (P_center(1) - Q_center(1)) * (P_center(1) - Q_center(1)) &
+ (P_center(2) - Q_center(2)) * (P_center(2) - Q_center(2)) &
+ (P_center(3) - Q_center(3)) * (P_center(3) - Q_center(3))
const = dist*rho
n_pt_tmp = n_Ix + n_Iy
do i = 0, n_pt_tmp
d_poly(i) = 0.d0
enddo
!DEC$ FORCEINLINE
call multiply_poly(Ix_pol, n_Ix, Iy_pol, n_Iy, d_poly, n_pt_tmp)
if(n_pt_tmp == -1) then
return
endif
n_pt_out = n_pt_tmp + n_Iz
do i = 0, n_pt_out
d1(i) = 0.d0
enddo
!DEC$ FORCEINLINE
call multiply_poly(d_poly, n_pt_tmp, Iz_pol, n_Iz, d1, n_pt_out)
accu = accu + rint_sum(n_pt_out, const, d1)
general_primitive_integral_coul_shifted = fact_p * fact_q * accu * pi_5_2 * p_inv * q_inv / dsqrt(p_plus_q)
return
end function general_primitive_integral_coul_shifted
!______________________________________________________________________________________________________________________
!______________________________________________________________________________________________________________________

433
src/ao_tc_eff_map/two_e_1bgauss_coul_acc.irp.f
View File

@ -1,433 +0,0 @@
double precision function j1b_gauss_coul_acc(i, j, k, l)
BEGIN_DOC
!
! integral in the AO basis:
! i(r1) j(r1) f(r12) k(r2) l(r2)
!
! with:
! f(r12) = - [ 0.5 / r12 ] (r1-r2) \cdot \sum_A (-2 a_A) [ r1A exp(-aA r1A^2) - r2A exp(-aA r2A^2) ]
! = [ 1 / r12 ] \sum_A a_A [ (r1-RA)^2 exp(-aA r1A^2)
! + (r2-RA)^2 exp(-aA r2A^2)
! - (r1-RA) \cdot (r2-RA) exp(-aA r1A^2)
! - (r1-RA) \cdot (r2-RA) exp(-aA r2A^2) ]
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i, j, k, l
integer :: p, q, r, s, ii
integer :: num_i, num_j, num_k, num_l, num_ii
integer :: I_power(3), J_power(3), K_power(3), L_power(3)
integer :: iorder_p(3), iorder_q(3)
integer :: shift_P(3), shift_Q(3)
integer :: dim1
double precision :: coef1, coef2, coef3, coef4
double precision :: expo1, expo2, expo3, expo4
double precision :: p1_inv, q1_inv, p2_inv, q2_inv
double precision :: P1_new(0:max_dim,3), P1_center(3), fact_p1, pp1
double precision :: P2_new(0:max_dim,3), P2_center(3), fact_p2, pp2
double precision :: Q1_new(0:max_dim,3), Q1_center(3), fact_q1, qq1
double precision :: Q2_new(0:max_dim,3), Q2_center(3), fact_q2, qq2
double precision :: I_center(3), J_center(3), K_center(3), L_center(3)
double precision :: expoii, factii, Centerii(3)
double precision :: ff, gg, cx, cy, cz
double precision :: general_primitive_integral_coul_shifted
!double precision :: j1b_gauss_coul_schwartz_accel
PROVIDE j1b_gauss_pen
dim1 = n_pt_max_integrals
! TODO
!if( ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
! j1b_gauss_coul_schwartz_accel = j1b_gauss_coul_schwartz_accel(i, j, k, l)
! return
!endif
num_i = ao_nucl(i)
num_j = ao_nucl(j)
num_k = ao_nucl(k)
num_l = ao_nucl(l)
do p = 1, 3
I_power(p) = ao_power(i,p)
J_power(p) = ao_power(j,p)
K_power(p) = ao_power(k,p)
L_power(p) = ao_power(l,p)
I_center(p) = nucl_coord(num_i,p)
J_center(p) = nucl_coord(num_j,p)
K_center(p) = nucl_coord(num_k,p)
L_center(p) = nucl_coord(num_l,p)
enddo
j1b_gauss_coul_acc = 0.d0
do p = 1, ao_prim_num(i)
coef1 = ao_coef_normalized_ordered_transp(p, i)
expo1 = ao_expo_ordered_transp(p, i)
do q = 1, ao_prim_num(j)
coef2 = coef1 * ao_coef_normalized_ordered_transp(q, j)
expo2 = ao_expo_ordered_transp(q, j)
call give_explicit_poly_and_gaussian( P1_new, P1_center, pp1, fact_p1, iorder_p, expo1, expo2 &
, I_power, J_power, I_center, J_center, dim1 )
p1_inv = 1.d0 / pp1
do r = 1, ao_prim_num(k)
coef3 = coef2 * ao_coef_normalized_ordered_transp(r, k)
expo3 = ao_expo_ordered_transp(r, k)
do s = 1, ao_prim_num(l)
coef4 = coef3 * ao_coef_normalized_ordered_transp(s, l)
expo4 = ao_expo_ordered_transp(s, l)
call give_explicit_poly_and_gaussian( Q1_new, Q1_center, qq1, fact_q1, iorder_q, expo3, expo4 &
, K_power, L_power, K_center, L_center, dim1 )
q1_inv = 1.d0 / qq1
cx = 0.d0
cy = 0.d0
cz = 0.d0
do ii = 1, nucl_num
expoii = j1b_gauss_pen(ii)
Centerii(1:3) = nucl_coord(ii, 1:3)
call gaussian_product(pp1, P1_center, expoii, Centerii, factii, pp2, P2_center)
fact_p2 = fact_p1 * factii
p2_inv = 1.d0 / pp2
call pol_modif_center( P1_center, P2_center, iorder_p, P1_new, P2_new)
call gaussian_product(qq1, Q1_center, expoii, Centerii, factii, qq2, Q2_center)
fact_q2 = fact_q1 * factii
q2_inv = 1.d0 / qq2
call pol_modif_center( Q1_center, Q2_center, iorder_q, Q1_new, Q2_new)
! ----------------------------------------------------------------------------------------------------
! [ 1 / r12 ] \sum_A a_A [ (r1-RA)^2 exp(-aA r1A^2)
! ----------------------------------------------------------------------------------------------------
shift_Q = (/ 0, 0, 0 /)
! x term:
ff = P2_center(1) - Centerii(1)
shift_P = (/ 2, 0, 0 /)
cx = cx + expoii * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_P = (/ 1, 0, 0 /)
cx = cx + expoii * 2.d0 * ff * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_P = (/ 0, 0, 0 /)
cx = cx + expoii * ff * ff * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
! y term:
ff = P2_center(2) - Centerii(2)
shift_P = (/ 0, 2, 0 /)
cy = cy + expoii * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_P = (/ 0, 1, 0 /)
cy = cy + expoii * 2.d0 * ff * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_P = (/ 0, 0, 0 /)
cy = cy + expoii * ff * ff * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
! z term:
ff = P2_center(3) - Centerii(3)
shift_P = (/ 0, 0, 2 /)
cz = cz + expoii * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_P = (/ 0, 0, 1 /)
cz = cz + expoii * 2.d0 * ff * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_P = (/ 0, 0, 0 /)
cz = cz + expoii * ff * ff * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! [ 1 / r12 ] \sum_A a_A [ (r2-RA)^2 exp(-aA r2A^2)
! ----------------------------------------------------------------------------------------------------
shift_P = (/ 0, 0, 0 /)
! x term:
ff = Q2_center(1) - Centerii(1)
shift_Q = (/ 2, 0, 0 /)
cx = cx + expoii * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_Q = (/ 1, 0, 0 /)
cx = cx + expoii * 2.d0 * ff * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_Q = (/ 0, 0, 0 /)
cx = cx + expoii * ff * ff * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
! y term:
ff = Q2_center(2) - Centerii(2)
shift_Q = (/ 0, 2, 0 /)
cy = cy + expoii * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_Q = (/ 0, 1, 0 /)
cy = cy + expoii * 2.d0 * ff * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_Q = (/ 0, 0, 0 /)
cy = cy + expoii * ff * ff * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
! z term:
ff = Q2_center(3) - Centerii(3)
shift_Q = (/ 0, 0, 2 /)
cz = cz + expoii * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_Q = (/ 0, 0, 1 /)
cz = cz + expoii * 2.d0 * ff * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_Q = (/ 0, 0, 0 /)
cz = cz + expoii * ff * ff * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! - [ 1 / r12 ] \sum_A a_A [ (r1-RA) \cdot (r2-RA) exp(-aA r1A^2) ]
! ----------------------------------------------------------------------------------------------------
! x term:
ff = P2_center(1) - Centerii(1)
gg = Q1_center(1) - Centerii(1)
shift_p = (/ 1, 0, 0 /)
shift_Q = (/ 1, 0, 0 /)
cx = cx - expoii * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 1, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cx = cx - expoii * gg * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 1, 0, 0 /)
cx = cx - expoii * ff * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cx = cx - expoii * ff * gg * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
! y term:
ff = P2_center(2) - Centerii(2)
gg = Q1_center(2) - Centerii(2)
shift_p = (/ 0, 1, 0 /)
shift_Q = (/ 0, 1, 0 /)
cy = cy - expoii * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 1, 0 /)
shift_Q = (/ 0, 0, 0 /)
cy = cy - expoii * gg * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 1, 0 /)
cy = cy - expoii * ff * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cy = cy - expoii * ff * gg * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
! z term:
ff = P2_center(3) - Centerii(3)
gg = Q1_center(3) - Centerii(3)
shift_p = (/ 0, 0, 1 /)
shift_Q = (/ 0, 0, 1 /)
cz = cz - expoii * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 1 /)
shift_Q = (/ 0, 0, 0 /)
cz = cz - expoii * gg * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 1 /)
cz = cz - expoii * ff * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cz = cz - expoii * ff * gg * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! - [ 1 / r12 ] \sum_A a_A [ (r1-RA) \cdot (r2-RA) exp(-aA r2A^2) ]
! ----------------------------------------------------------------------------------------------------
! x term:
ff = P1_center(1) - Centerii(1)
gg = Q2_center(1) - Centerii(1)
shift_p = (/ 1, 0, 0 /)
shift_Q = (/ 1, 0, 0 /)
cx = cx - expoii * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 1, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cx = cx - expoii * gg * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 1, 0, 0 /)
cx = cx - expoii * ff * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cx = cx - expoii * ff * gg * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
! y term:
ff = P1_center(2) - Centerii(2)
gg = Q2_center(2) - Centerii(2)
shift_p = (/ 0, 1, 0 /)
shift_Q = (/ 0, 1, 0 /)
cy = cy - expoii * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 1, 0 /)
shift_Q = (/ 0, 0, 0 /)
cy = cy - expoii * gg * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 1, 0 /)
cy = cy - expoii * ff * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cy = cy - expoii * ff * gg * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
! z term:
ff = P1_center(3) - Centerii(3)
gg = Q2_center(3) - Centerii(3)
shift_p = (/ 0, 0, 1 /)
shift_Q = (/ 0, 0, 1 /)
cz = cz - expoii * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 1 /)
shift_Q = (/ 0, 0, 0 /)
cz = cz - expoii * gg * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 1 /)
cz = cz - expoii * ff * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cz = cz - expoii * ff * gg * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
enddo
j1b_gauss_coul_acc = j1b_gauss_coul_acc + coef4 * ( cx + cy + cz )
enddo ! s
enddo ! r
enddo ! q
enddo ! p
return
end function j1b_gauss_coul_acc

397
src/ao_tc_eff_map/two_e_1bgauss_coul_debug.irp.f
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@ -1,397 +0,0 @@
double precision function j1b_gauss_coul_debug(i, j, k, l)
BEGIN_DOC
!
! integral in the AO basis:
! i(r1) j(r1) f(r12) k(r2) l(r2)
!
! with:
! f(r12) = - [ 0.5 / r12 ] (r1-r2) \cdot \sum_A (-2 a_A) [ r1A exp(-aA r1A^2) - r2A exp(-aA r2A^2) ]
! = [ 1 / r12 ] \sum_A a_A [ (r1-RA)^2 exp(-aA r1A^2)
! + (r2-RA)^2 exp(-aA r2A^2)
! - (r1-RA) \cdot (r2-RA) exp(-aA r1A^2)
! - (r1-RA) \cdot (r2-RA) exp(-aA r2A^2) ]
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i, j, k, l
integer :: p, q, r, s, ii
integer :: num_i, num_j, num_k, num_l, num_ii
integer :: I_power(3), J_power(3), K_power(3), L_power(3)
integer :: iorder_p(3), iorder_q(3)
integer :: shift_P(3), shift_Q(3)
integer :: dim1
double precision :: coef1, coef2, coef3, coef4
double precision :: expo1, expo2, expo3, expo4
double precision :: p_inv, q_inv
double precision :: P_new_tmp(0:max_dim,3), P_center_tmp(3), fact_p_tmp, pp_tmp
double precision :: Q_new_tmp(0:max_dim,3), Q_center_tmp(3), fact_q_tmp, qq_tmp
double precision :: P_new(0:max_dim,3), P_center(3), fact_p, pp
double precision :: Q_new(0:max_dim,3), Q_center(3), fact_q, qq
double precision :: I_center(3), J_center(3), K_center(3), L_center(3)
double precision :: expoii, factii, Centerii(3)
double precision :: ff, gg, cx, cy, cz
double precision :: general_primitive_integral_coul_shifted
PROVIDE j1b_gauss_pen
dim1 = n_pt_max_integrals
num_i = ao_nucl(i)
num_j = ao_nucl(j)
num_k = ao_nucl(k)
num_l = ao_nucl(l)
do p = 1, 3
I_power(p) = ao_power(i,p)
J_power(p) = ao_power(j,p)
K_power(p) = ao_power(k,p)
L_power(p) = ao_power(l,p)
I_center(p) = nucl_coord(num_i,p)
J_center(p) = nucl_coord(num_j,p)
K_center(p) = nucl_coord(num_k,p)
L_center(p) = nucl_coord(num_l,p)
enddo
j1b_gauss_coul_debug = 0.d0
! -------------------------------------------------------------------------------------------------------------------
!
! [ 1 / r12 ] \sum_A a_A [ (r1-RA)^2 exp(-aA r1A^2)
!
! -------------------------------------------------------------------------------------------------------------------
shift_Q = (/ 0, 0, 0 /)
do p = 1, ao_prim_num(i)
coef1 = ao_coef_normalized_ordered_transp(p, i)
expo1 = ao_expo_ordered_transp(p, i)
do q = 1, ao_prim_num(j)
coef2 = coef1 * ao_coef_normalized_ordered_transp(q, j)
expo2 = ao_expo_ordered_transp(q, j)
call give_explicit_poly_and_gaussian( P_new_tmp, P_center_tmp, pp_tmp, fact_p_tmp, iorder_p, expo1, expo2 &
, I_power, J_power, I_center, J_center, dim1 )
do r = 1, ao_prim_num(k)
coef3 = coef2 * ao_coef_normalized_ordered_transp(r, k)
expo3 = ao_expo_ordered_transp(r, k)
do s = 1, ao_prim_num(l)
coef4 = coef3 * ao_coef_normalized_ordered_transp(s, l)
expo4 = ao_expo_ordered_transp(s, l)
call give_explicit_poly_and_gaussian( Q_new, Q_center, qq, fact_q, iorder_q, expo3, expo4 &
, K_power, L_power, K_center, L_center, dim1 )
q_inv = 1.d0 / qq
cx = 0.d0
do ii = 1, nucl_num
expoii = j1b_gauss_pen(ii)
Centerii(1:3) = nucl_coord(ii, 1:3)
call gaussian_product(pp_tmp, P_center_tmp, expoii, Centerii, factii, pp, P_center)
fact_p = fact_p_tmp * factii
p_inv = 1.d0 / pp
! pol centerd on P_center_tmp ==> centerd on P_center
call pol_modif_center( P_center_tmp, P_center, iorder_p, P_new_tmp, P_new)
! ----------------------------------------------------------------------------------------------------
! x term:
ff = P_center(1) - Centerii(1)
shift_P = (/ 2, 0, 0 /)
cx = cx + expoii * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P = (/ 1, 0, 0 /)
cx = cx + expoii * 2.d0 * ff * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P = (/ 0, 0, 0 /)
cx = cx + expoii * ff * ff * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
enddo
j1b_gauss_coul_debug = j1b_gauss_coul_debug + coef4 * cx
enddo ! s
enddo ! r
enddo ! q
enddo ! p
! -------------------------------------------------------------------------------------------------------------------
! -------------------------------------------------------------------------------------------------------------------
! ! -------------------------------------------------------------------------------------------------------------------
! !
! ! [ 1 / r12 ] \sum_A a_A [ (r2-RA)^2 exp(-aA r2A^2)
! !
! ! -------------------------------------------------------------------------------------------------------------------
!
! shift_P = (/ 0, 0, 0 /)
!
! do p = 1, ao_prim_num(i)
! coef1 = ao_coef_normalized_ordered_transp(p, i)
! expo1 = ao_expo_ordered_transp(p, i)
!
! do q = 1, ao_prim_num(j)
! coef2 = coef1 * ao_coef_normalized_ordered_transp(q, j)
! expo2 = ao_expo_ordered_transp(q, j)
!
! call give_explicit_poly_and_gaussian( P_new, P_center, pp, fact_p, iorder_p, expo1, expo2 &
! , I_power, J_power, I_center, J_center, dim1 )
! p_inv = 1.d0 / pp
!
! do r = 1, ao_prim_num(k)
! coef3 = coef2 * ao_coef_normalized_ordered_transp(r, k)
! expo3 = ao_expo_ordered_transp(r, k)
!
! do s = 1, ao_prim_num(l)
! coef4 = coef3 * ao_coef_normalized_ordered_transp(s, l)
! expo4 = ao_expo_ordered_transp(s, l)
!
! call give_explicit_poly_and_gaussian( Q_new_tmp, Q_center_tmp, qq_tmp, fact_q_tmp, iorder_q, expo3, expo4 &
! , K_power, L_power, K_center, L_center, dim1 )
!
! cx = 0.d0
! do ii = 1, nucl_num
! expoii = j1b_gauss_pen(ii)
! Centerii(1:3) = nucl_coord(ii, 1:3)
!
! call gaussian_product(qq_tmp, Q_center_tmp, expoii, Centerii, factii, qq, Q_center)
!
! fact_q = fact_q_tmp * factii
! q_inv = 1.d0 / qq
!
! ! pol centerd on Q_center_tmp ==> centerd on Q_center
! call pol_modif_center( Q_center_tmp, Q_center, iorder_q, Q_new_tmp, Q_new)
!
! ! ----------------------------------------------------------------------------------------------------
! ! x term:
!
! ff = Q_center(1) - Centerii(1)
!
! shift_Q = (/ 2, 0, 0 /)
! cx = cx + expoii * general_primitive_integral_coul_shifted( dim1 &
! , P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
! , Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
!
! shift_Q = (/ 1, 0, 0 /)
! cx = cx + expoii * 2.d0 * ff * general_primitive_integral_coul_shifted( dim1 &
! , P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
! , Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
!
! shift_Q = (/ 0, 0, 0 /)
! cx = cx + expoii * ff * ff * general_primitive_integral_coul_shifted( dim1 &
! , P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
! , Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
!
! ! ----------------------------------------------------------------------------------------------------
!
! enddo
!
! j1b_gauss_coul_debug = j1b_gauss_coul_debug + coef4 * cx
! enddo ! s
! enddo ! r
! enddo ! q
! enddo ! p
!
! ! -------------------------------------------------------------------------------------------------------------------
! ! -------------------------------------------------------------------------------------------------------------------
! -------------------------------------------------------------------------------------------------------------------
!
! - [ 1 / r12 ] \sum_A a_A [ (r1-RA) \cdot (r2-RA) exp(-aA r1A^2) ]
!
! -------------------------------------------------------------------------------------------------------------------
do p = 1, ao_prim_num(i)
coef1 = ao_coef_normalized_ordered_transp(p, i)
expo1 = ao_expo_ordered_transp(p, i)
do q = 1, ao_prim_num(j)
coef2 = coef1 * ao_coef_normalized_ordered_transp(q, j)
expo2 = ao_expo_ordered_transp(q, j)
call give_explicit_poly_and_gaussian( P_new_tmp, P_center_tmp, pp_tmp, fact_p_tmp, iorder_p, expo1, expo2 &
, I_power, J_power, I_center, J_center, dim1 )
do r = 1, ao_prim_num(k)
coef3 = coef2 * ao_coef_normalized_ordered_transp(r, k)
expo3 = ao_expo_ordered_transp(r, k)
do s = 1, ao_prim_num(l)
coef4 = coef3 * ao_coef_normalized_ordered_transp(s, l)
expo4 = ao_expo_ordered_transp(s, l)
call give_explicit_poly_and_gaussian( Q_new, Q_center, qq, fact_q, iorder_q, expo3, expo4 &
, K_power, L_power, K_center, L_center, dim1 )
q_inv = 1.d0 / qq
cx = 0.d0
do ii = 1, nucl_num
expoii = j1b_gauss_pen(ii)
Centerii(1:3) = nucl_coord(ii, 1:3)
call gaussian_product(pp_tmp, P_center_tmp, expoii, Centerii, factii, pp, P_center)
fact_p = fact_p_tmp * factii
p_inv = 1.d0 / pp
! pol centerd on P_center_tmp ==> centerd on P_center
call pol_modif_center( P_center_tmp, P_center, iorder_p, P_new_tmp, P_new)
! ----------------------------------------------------------------------------------------------------
! x term:
ff = P_center(1) - Centerii(1)
gg = Q_center(1) - Centerii(1)
shift_P = (/ 1, 0, 0 /)
shift_Q = (/ 1, 0, 0 /)
cx = cx + expoii * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P = (/ 1, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cx = cx + expoii * gg * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P = (/ 0, 0, 0 /)
shift_Q = (/ 1, 0, 0 /)
cx = cx + expoii * ff * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cx = cx + expoii * ff * gg * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
enddo
j1b_gauss_coul_debug = j1b_gauss_coul_debug - coef4 * cx
enddo ! s
enddo ! r
enddo ! q
enddo ! p
! -------------------------------------------------------------------------------------------------------------------
! -------------------------------------------------------------------------------------------------------------------
! ! -------------------------------------------------------------------------------------------------------------------
! !
! ! - [ 1 / r12 ] \sum_A a_A [ (r1-RA) \cdot (r2-RA) exp(-aA r2A^2) ]
! !
! ! -------------------------------------------------------------------------------------------------------------------
!
! do p = 1, ao_prim_num(i)
! coef1 = ao_coef_normalized_ordered_transp(p, i)
! expo1 = ao_expo_ordered_transp(p, i)
!
! do q = 1, ao_prim_num(j)
! coef2 = coef1 * ao_coef_normalized_ordered_transp(q, j)
! expo2 = ao_expo_ordered_transp(q, j)
!
! call give_explicit_poly_and_gaussian( P_new, P_center, pp, fact_p, iorder_p, expo1, expo2 &
! , I_power, J_power, I_center, J_center, dim1 )
! p_inv = 1.d0 / pp
!
! do r = 1, ao_prim_num(k)
! coef3 = coef2 * ao_coef_normalized_ordered_transp(r, k)
! expo3 = ao_expo_ordered_transp(r, k)
!
! do s = 1, ao_prim_num(l)
! coef4 = coef3 * ao_coef_normalized_ordered_transp(s, l)
! expo4 = ao_expo_ordered_transp(s, l)
!
! call give_explicit_poly_and_gaussian( Q_new_tmp, Q_center_tmp, qq_tmp, fact_q_tmp, iorder_q, expo3, expo4 &
! , K_power, L_power, K_center, L_center, dim1 )
!
! cx = 0.d0
! do ii = 1, nucl_num
! expoii = j1b_gauss_pen(ii)
! Centerii(1:3) = nucl_coord(ii, 1:3)
!
! call gaussian_product(qq_tmp, Q_center_tmp, expoii, Centerii, factii, qq, Q_center)
!
! fact_q = fact_q_tmp * factii
! q_inv = 1.d0 / qq
!
! ! pol centerd on Q_center_tmp ==> centerd on Q_center
! call pol_modif_center( Q_center_tmp, Q_center, iorder_q, Q_new_tmp, Q_new)
!
! ! ----------------------------------------------------------------------------------------------------
! ! x term:
!
! ff = P_center(1) - Centerii(1)
! gg = Q_center(1) - Centerii(1)
!
! shift_P = (/ 1, 0, 0 /)
! shift_Q = (/ 1, 0, 0 /)
! cx = cx + expoii * general_primitive_integral_coul_shifted( dim1 &
! , P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
! , Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
!
! shift_P = (/ 1, 0, 0 /)
! shift_Q = (/ 0, 0, 0 /)
! cx = cx + expoii * gg * general_primitive_integral_coul_shifted( dim1 &
! , P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
! , Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
!
! shift_P = (/ 0, 0, 0 /)
! shift_Q = (/ 1, 0, 0 /)
! cx = cx + expoii * ff * general_primitive_integral_coul_shifted( dim1 &
! , P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
! , Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
!
! shift_P = (/ 0, 0, 0 /)
! shift_Q = (/ 0, 0, 0 /)
! cx = cx + expoii * ff * gg * general_primitive_integral_coul_shifted( dim1 &
! , P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
! , Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
!
! ! ----------------------------------------------------------------------------------------------------
!
! enddo
!
! j1b_gauss_coul_debug = j1b_gauss_coul_debug - coef4 * cx
!
! enddo ! s
! enddo ! r
! enddo ! q
! enddo ! p
!
! ! -------------------------------------------------------------------------------------------------------------------
! ! -------------------------------------------------------------------------------------------------------------------
return
end function j1b_gauss_coul_debug

324
src/ao_tc_eff_map/two_e_1bgauss_coul_modifdebug.irp.f
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@ -1,324 +0,0 @@
double precision function j1b_gauss_coul_modifdebug(i, j, k, l)
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i, j, k, l
integer :: p, q, r, s, ii
integer :: num_i, num_j, num_k, num_l, num_ii
integer :: I_power(3), J_power(3), K_power(3), L_power(3)
integer :: iorder_p(3), iorder_q(3)
integer :: shift_P(3), shift_Q(3)
integer :: dim1
double precision :: coef1, coef2, coef3, coef4
double precision :: expo1, expo2, expo3, expo4
double precision :: p_inv, q_inv
double precision :: P_new_tmp(0:max_dim,3), P_center_tmp(3), fact_p_tmp, pp_tmp
double precision :: Q_new_tmp(0:max_dim,3), Q_center_tmp(3), fact_q_tmp, qq_tmp
double precision :: P_new(0:max_dim,3), P_center(3), fact_p, pp
double precision :: Q_new(0:max_dim,3), Q_center(3), fact_q, qq
double precision :: I_center(3), J_center(3), K_center(3), L_center(3)
double precision :: expoii, factii, Centerii(3)
double precision :: ff, gg, cx, cy, cz
double precision :: general_primitive_integral_coul
double precision :: general_primitive_integral_coul_shifted
double precision :: ao_two_e_integral
PROVIDE j1b_gauss_pen
dim1 = n_pt_max_integrals
num_i = ao_nucl(i)
num_j = ao_nucl(j)
num_k = ao_nucl(k)
num_l = ao_nucl(l)
do p = 1, 3
I_power(p) = ao_power(i,p)
J_power(p) = ao_power(j,p)
K_power(p) = ao_power(k,p)
L_power(p) = ao_power(l,p)
I_center(p) = nucl_coord(num_i,p)
J_center(p) = nucl_coord(num_j,p)
K_center(p) = nucl_coord(num_k,p)
L_center(p) = nucl_coord(num_l,p)
enddo
j1b_gauss_coul_modifdebug = 0.d0
! do ii = 1, nucl_num
! expoii = j1b_gauss_pen(ii)
! j1b_gauss_coul_modifdebug += expoii * ao_two_e_integral(i, j, k, l)
! enddo
! -------------------------------------------------------------------------------------------------------------------
!
! [ 1 / r12 ] \sum_A a_A exp(-aA r1A^2)
!
! -------------------------------------------------------------------------------------------------------------------
shift_P = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
do p = 1, ao_prim_num(i)
coef1 = ao_coef_normalized_ordered_transp(p, i)
expo1 = ao_expo_ordered_transp(p, i)
do q = 1, ao_prim_num(j)
coef2 = coef1 * ao_coef_normalized_ordered_transp(q, j)
expo2 = ao_expo_ordered_transp(q, j)
call give_explicit_poly_and_gaussian( P_new_tmp, P_center_tmp, pp_tmp, fact_p_tmp, iorder_p, expo1, expo2 &
, I_power, J_power, I_center, J_center, dim1 )
do r = 1, ao_prim_num(k)
coef3 = coef2 * ao_coef_normalized_ordered_transp(r, k)
expo3 = ao_expo_ordered_transp(r, k)
do s = 1, ao_prim_num(l)
coef4 = coef3 * ao_coef_normalized_ordered_transp(s, l)
expo4 = ao_expo_ordered_transp(s, l)
call give_explicit_poly_and_gaussian( Q_new, Q_center, qq, fact_q, iorder_q, expo3, expo4 &
, K_power, L_power, K_center, L_center, dim1 )
q_inv = 1.d0 / qq
cx = 0.d0
do ii = 1, nucl_num
expoii = j1b_gauss_pen(ii)
Centerii(1:3) = nucl_coord(ii, 1:3)
call gaussian_product(pp_tmp, P_center_tmp, expoii, Centerii, factii, pp, P_center)
fact_p = fact_p_tmp * factii
p_inv = 1.d0 / pp
P_new(:,:) = 0.d0
call pol_modif_center( P_center_tmp, P_center, iorder_p, P_new_tmp, P_new)
! ----------------------------------------------------------------------------------------------------
! x term:
cx = cx + expoii * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
enddo
j1b_gauss_coul_modifdebug = j1b_gauss_coul_modifdebug + coef4 * cx
enddo ! s
enddo ! r
enddo ! q
enddo ! p
! -------------------------------------------------------------------------------------------------------------------
! -------------------------------------------------------------------------------------------------------------------
! -------------------------------------------------------------------------------------------------------------------
!
! [ 1 / r12 ] \sum_A a_A exp(-aA r2A^2)
!
! -------------------------------------------------------------------------------------------------------------------
shift_P = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
do p = 1, ao_prim_num(i)
coef1 = ao_coef_normalized_ordered_transp(p, i)
expo1 = ao_expo_ordered_transp(p, i)
do q = 1, ao_prim_num(j)
coef2 = coef1 * ao_coef_normalized_ordered_transp(q, j)
expo2 = ao_expo_ordered_transp(q, j)
call give_explicit_poly_and_gaussian( P_new, P_center, pp, fact_p, iorder_p, expo1, expo2 &
, I_power, J_power, I_center, J_center, dim1 )
p_inv = 1.d0 / pp
do r = 1, ao_prim_num(k)
coef3 = coef2 * ao_coef_normalized_ordered_transp(r, k)
expo3 = ao_expo_ordered_transp(r, k)
do s = 1, ao_prim_num(l)
coef4 = coef3 * ao_coef_normalized_ordered_transp(s, l)
expo4 = ao_expo_ordered_transp(s, l)
call give_explicit_poly_and_gaussian( Q_new_tmp, Q_center_tmp, qq_tmp, fact_q_tmp, iorder_q, expo3, expo4 &
, K_power, L_power, K_center, L_center, dim1 )
cx = 0.d0
do ii = 1, nucl_num
expoii = j1b_gauss_pen(ii)
Centerii(1:3) = nucl_coord(ii, 1:3)
call gaussian_product(qq_tmp, Q_center_tmp, expoii, Centerii, factii, qq, Q_center)
fact_q = fact_q_tmp * factii
Q_inv = 1.d0 / qq
call pol_modif_center( Q_center_tmp, Q_center, iorder_q, Q_new_tmp, Q_new)
! ----------------------------------------------------------------------------------------------------
! x term:
cx = cx + expoii * general_primitive_integral_coul_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
enddo
j1b_gauss_coul_modifdebug = j1b_gauss_coul_modifdebug + coef4 * cx
enddo ! s
enddo ! r
enddo ! q
enddo ! p
! -------------------------------------------------------------------------------------------------------------------
! -------------------------------------------------------------------------------------------------------------------
return
end function j1b_gauss_coul_modifdebug
double precision function general_primitive_integral_coul(dim, &
P_new,P_center,fact_p,p,p_inv,iorder_p, &
Q_new,Q_center,fact_q,q,q_inv,iorder_q)
implicit none
BEGIN_DOC
! Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
END_DOC
integer,intent(in) :: dim
include 'utils/constants.include.F'
double precision, intent(in) :: P_new(0:max_dim,3),P_center(3),fact_p,p,p_inv
double precision, intent(in) :: Q_new(0:max_dim,3),Q_center(3),fact_q,q,q_inv
integer, intent(in) :: iorder_p(3)
integer, intent(in) :: iorder_q(3)
double precision :: r_cut,gama_r_cut,rho,dist
double precision :: dx(0:max_dim),Ix_pol(0:max_dim),dy(0:max_dim),Iy_pol(0:max_dim),dz(0:max_dim),Iz_pol(0:max_dim)
integer :: n_Ix,n_Iy,n_Iz,nx,ny,nz
double precision :: bla
integer :: ix,iy,iz,jx,jy,jz,i
double precision :: a,b,c,d,e,f,accu,pq,const
double precision :: pq_inv, p10_1, p10_2, p01_1, p01_2,pq_inv_2
integer :: n_pt_tmp,n_pt_out, iorder
double precision :: d1(0:max_dim),d_poly(0:max_dim),rint,d1_screened(0:max_dim)
general_primitive_integral_coul = 0.d0
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: dx,Ix_pol,dy,Iy_pol,dz,Iz_pol
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: d1, d_poly
! Gaussian Product
! ----------------
pq = p_inv*0.5d0*q_inv
pq_inv = 0.5d0/(p+q)
p10_1 = q*pq ! 1/(2p)
p01_1 = p*pq ! 1/(2q)
pq_inv_2 = pq_inv+pq_inv
p10_2 = pq_inv_2 * p10_1*q !0.5d0*q/(pq + p*p)
p01_2 = pq_inv_2 * p01_1*p !0.5d0*p/(q*q + pq)
accu = 0.d0
iorder = iorder_p(1)+iorder_q(1)+iorder_p(1)+iorder_q(1)
do ix=0,iorder
Ix_pol(ix) = 0.d0
enddo
n_Ix = 0
do ix = 0, iorder_p(1)
if (abs(P_new(ix,1)) < thresh) cycle
a = P_new(ix,1)
do jx = 0, iorder_q(1)
d = a*Q_new(jx,1)
if (abs(d) < thresh) cycle
!DIR$ FORCEINLINE
call give_polynom_mult_center_x(P_center(1),Q_center(1),ix,jx,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dx,nx)
!DIR$ FORCEINLINE
call add_poly_multiply(dx,nx,d,Ix_pol,n_Ix)
enddo
enddo
if (n_Ix == -1) then
return
endif
iorder = iorder_p(2)+iorder_q(2)+iorder_p(2)+iorder_q(2)
do ix=0, iorder
Iy_pol(ix) = 0.d0
enddo
n_Iy = 0
do iy = 0, iorder_p(2)
if (abs(P_new(iy,2)) > thresh) then
b = P_new(iy,2)
do jy = 0, iorder_q(2)
e = b*Q_new(jy,2)
if (abs(e) < thresh) cycle
!DIR$ FORCEINLINE
call give_polynom_mult_center_x(P_center(2),Q_center(2),iy,jy,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dy,ny)
!DIR$ FORCEINLINE
call add_poly_multiply(dy,ny,e,Iy_pol,n_Iy)
enddo
endif
enddo
if (n_Iy == -1) then
return
endif
iorder = iorder_p(3)+iorder_q(3)+iorder_p(3)+iorder_q(3)
do ix=0,iorder
Iz_pol(ix) = 0.d0
enddo
n_Iz = 0
do iz = 0, iorder_p(3)
if (abs(P_new(iz,3)) > thresh) then
c = P_new(iz,3)
do jz = 0, iorder_q(3)
f = c*Q_new(jz,3)
if (abs(f) < thresh) cycle
!DIR$ FORCEINLINE
call give_polynom_mult_center_x(P_center(3),Q_center(3),iz,jz,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dz,nz)
!DIR$ FORCEINLINE
call add_poly_multiply(dz,nz,f,Iz_pol,n_Iz)
enddo
endif
enddo
if (n_Iz == -1) then
return
endif
rho = p*q *pq_inv_2
dist = (P_center(1) - Q_center(1))*(P_center(1) - Q_center(1)) + &
(P_center(2) - Q_center(2))*(P_center(2) - Q_center(2)) + &
(P_center(3) - Q_center(3))*(P_center(3) - Q_center(3))
const = dist*rho
n_pt_tmp = n_Ix+n_Iy
do i=0,n_pt_tmp
d_poly(i)=0.d0
enddo
!DIR$ FORCEINLINE
call multiply_poly(Ix_pol,n_Ix,Iy_pol,n_Iy,d_poly,n_pt_tmp)
if (n_pt_tmp == -1) then
return
endif
n_pt_out = n_pt_tmp+n_Iz
do i=0,n_pt_out
d1(i)=0.d0
enddo
!DIR$ FORCEINLINE
call multiply_poly(d_poly ,n_pt_tmp ,Iz_pol,n_Iz,d1,n_pt_out)
double precision :: rint_sum
accu = accu + rint_sum(n_pt_out,const,d1)
general_primitive_integral_coul = fact_p * fact_q * accu *pi_5_2*p_inv*q_inv/dsqrt(p+q)
end function general_primitive_integral_coul

102
src/ao_tc_eff_map/two_e_1bgauss_coulerf.irp.f
View File

@ -1,102 +0,0 @@
double precision function j1b_gauss_coulerf(i, j, k, l)
BEGIN_DOC
!
! integral in the AO basis:
! i(r1) j(r1) f(r12) k(r2) l(r2)
!
! with:
! f(r12) = - [ (0.5 - 0.5 erf(mu r12)) / r12 ] (r1-r2) \cdot \sum_A (-2 a_A) [ r1A exp(-aA r1A^2) - r2A exp(-aA r2A^2) ]
! = [ (1 - erf(mu r12) / r12 ] \sum_A a_A [ (r1-RA)^2 exp(-aA r1A^2)
! + (r2-RA)^2 exp(-aA r2A^2)
! - (r1-RA) \cdot (r2-RA) exp(-aA r1A^2)
! - (r1-RA) \cdot (r2-RA) exp(-aA r2A^2) ]
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i, j, k, l
integer :: p, q, r, s
integer :: num_i, num_j, num_k, num_l, num_ii
integer :: I_power(3), J_power(3), K_power(3), L_power(3)
integer :: iorder_p(3), iorder_q(3)
integer :: shift_P(3), shift_Q(3)
integer :: dim1
double precision :: coef1, coef2, coef3, coef4
double precision :: expo1, expo2, expo3, expo4
double precision :: P1_new(0:max_dim,3), P1_center(3), fact_p1, pp1, p1_inv
double precision :: Q1_new(0:max_dim,3), Q1_center(3), fact_q1, qq1, q1_inv
double precision :: I_center(3), J_center(3), K_center(3), L_center(3)
double precision :: ff, gg, cx, cy, cz
double precision :: j1b_gauss_coulerf_schwartz
PROVIDE j1b_gauss_pen
dim1 = n_pt_max_integrals
if( ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
j1b_gauss_coulerf = j1b_gauss_coulerf_schwartz(i, j, k, l)
return
endif
num_i = ao_nucl(i)
num_j = ao_nucl(j)
num_k = ao_nucl(k)
num_l = ao_nucl(l)
do p = 1, 3
I_power(p) = ao_power(i,p)
J_power(p) = ao_power(j,p)
K_power(p) = ao_power(k,p)
L_power(p) = ao_power(l,p)
I_center(p) = nucl_coord(num_i,p)
J_center(p) = nucl_coord(num_j,p)
K_center(p) = nucl_coord(num_k,p)
L_center(p) = nucl_coord(num_l,p)
enddo
j1b_gauss_coulerf = 0.d0
do p = 1, ao_prim_num(i)
coef1 = ao_coef_normalized_ordered_transp(p, i)
expo1 = ao_expo_ordered_transp(p, i)
do q = 1, ao_prim_num(j)
coef2 = coef1 * ao_coef_normalized_ordered_transp(q, j)
expo2 = ao_expo_ordered_transp(q, j)
call give_explicit_poly_and_gaussian( P1_new, P1_center, pp1, fact_p1, iorder_p, expo1, expo2 &
, I_power, J_power, I_center, J_center, dim1 )
p1_inv = 1.d0 / pp1
do r = 1, ao_prim_num(k)
coef3 = coef2 * ao_coef_normalized_ordered_transp(r, k)
expo3 = ao_expo_ordered_transp(r, k)
do s = 1, ao_prim_num(l)
coef4 = coef3 * ao_coef_normalized_ordered_transp(s, l)
expo4 = ao_expo_ordered_transp(s, l)
call give_explicit_poly_and_gaussian( Q1_new, Q1_center, qq1, fact_q1, iorder_q, expo3, expo4 &
, K_power, L_power, K_center, L_center, dim1 )
q1_inv = 1.d0 / qq1
call get_cxcycz( dim1, cx, cy, cz &
, P1_center, P1_new, pp1, fact_p1, p1_inv, iorder_p &
, Q1_center, Q1_new, qq1, fact_q1, q1_inv, iorder_q )
j1b_gauss_coulerf = j1b_gauss_coulerf + coef4 * ( cx + cy + cz )
enddo ! s
enddo ! r
enddo ! q
enddo ! p
return
end function j1b_gauss_coulerf

854
src/ao_tc_eff_map/two_e_1bgauss_erf.irp.f
View File

@ -1,854 +0,0 @@
double precision function j1b_gauss_erf(i, j, k, l)
BEGIN_DOC
!
! integral in the AO basis:
! i(r1) j(r1) f(r12) k(r2) l(r2)
!
! with:
! f(r12) = - [ -0.5 erf(mu r12) / r12 ] (r1-r2) \cdot \sum_A (-2 a_A) [ r1A exp(-aA r1A^2) - r2A exp(-aA r2A^2) ]
! = - [ erf(mu r12) / r12 ] \sum_A a_A [ (r1-RA)^2 exp(-aA r1A^2)
! + (r2-RA)^2 exp(-aA r2A^2)
! - (r1-RA) \cdot (r2-RA) exp(-aA r1A^2)
! - (r1-RA) \cdot (r2-RA) exp(-aA r2A^2) ]
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i, j, k, l
integer :: p, q, r, s, ii
integer :: num_i, num_j, num_k, num_l, num_ii
integer :: I_power(3), J_power(3), K_power(3), L_power(3)
integer :: iorder_p(3), iorder_q(3)
integer :: shift_P(3), shift_Q(3)
integer :: dim1
double precision :: coef1, coef2, coef3, coef4
double precision :: expo1, expo2, expo3, expo4
double precision :: p_inv, q_inv
double precision :: P_new_tmp(0:max_dim,3), P_center_tmp(3), fact_p_tmp, pp_tmp
double precision :: Q_new_tmp(0:max_dim,3), Q_center_tmp(3), fact_q_tmp, qq_tmp
double precision :: P_new(0:max_dim,3), P_center(3), fact_p, pp
double precision :: Q_new(0:max_dim,3), Q_center(3), fact_q, qq
double precision :: I_center(3), J_center(3), K_center(3), L_center(3)
double precision :: expoii, factii, Centerii(3)
double precision :: ff, gg, cx, cy, cz
double precision :: general_primitive_integral_erf_shifted
PROVIDE mu_erf
PROVIDE j1b_gauss_pen
dim1 = n_pt_max_integrals
num_i = ao_nucl(i)
num_j = ao_nucl(j)
num_k = ao_nucl(k)
num_l = ao_nucl(l)
do p = 1, 3
I_power(p) = ao_power(i,p)
J_power(p) = ao_power(j,p)
K_power(p) = ao_power(k,p)
L_power(p) = ao_power(l,p)
I_center(p) = nucl_coord(num_i,p)
J_center(p) = nucl_coord(num_j,p)
K_center(p) = nucl_coord(num_k,p)
L_center(p) = nucl_coord(num_l,p)
enddo
j1b_gauss_erf = 0.d0
! -------------------------------------------------------------------------------------------------------------------
!
! - [ erf(mu r12) / r12 ] \sum_A a_A [ (r1-RA)^2 exp(-aA r1A^2)
!
! -------------------------------------------------------------------------------------------------------------------
shift_Q(1) = 0
shift_Q(2) = 0
shift_Q(3) = 0
do p = 1, ao_prim_num(i)
coef1 = ao_coef_normalized_ordered_transp(p, i)
expo1 = ao_expo_ordered_transp(p, i)
do q = 1, ao_prim_num(j)
coef2 = coef1 * ao_coef_normalized_ordered_transp(q, j)
expo2 = ao_expo_ordered_transp(q, j)
call give_explicit_poly_and_gaussian( P_new_tmp, P_center_tmp, pp_tmp, fact_p_tmp, iorder_p, expo1, expo2 &
, I_power, J_power, I_center, J_center, dim1 )
do r = 1, ao_prim_num(k)
coef3 = coef2 * ao_coef_normalized_ordered_transp(r, k)
expo3 = ao_expo_ordered_transp(r, k)
do s = 1, ao_prim_num(l)
coef4 = coef3 * ao_coef_normalized_ordered_transp(s, l)
expo4 = ao_expo_ordered_transp(s, l)
call give_explicit_poly_and_gaussian( Q_new, Q_center, qq, fact_q, iorder_q, expo3, expo4 &
, K_power, L_power, K_center, L_center, dim1 )
q_inv = 1.d0 / qq
cx = 0.d0
cy = 0.d0
cz = 0.d0
do ii = 1, nucl_num
expoii = j1b_gauss_pen(ii)
Centerii(1:3) = nucl_coord(ii, 1:3)
call gaussian_product(pp_tmp, P_center_tmp, expoii, Centerii, factii, pp, P_center)
fact_p = fact_p_tmp * factii
p_inv = 1.d0 / pp
! pol centerd on P_center_tmp ==> centerd on P_center
call pol_modif_center( P_center_tmp, P_center, iorder_p, P_new_tmp, P_new)
! ----------------------------------------------------------------------------------------------------
! x term:
shift_P(2) = 0
shift_P(3) = 0
ff = P_center(1) - Centerii(1)
shift_P(1) = 2
cx = cx + expoii * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(1) = 1
cx = cx + expoii * 2.d0 * ff * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(1) = 0
cx = cx + expoii * ff * ff * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! y term:
shift_P(1) = 0
shift_P(3) = 0
ff = P_center(2) - Centerii(2)
shift_P(2) = 2
cy = cy + expoii * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(2) = 1
cy = cy + expoii * 2.d0 * ff * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(2) = 0
cy = cy + expoii * ff * ff * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! z term:
shift_P(1) = 0
shift_P(2) = 0
ff = P_center(3) - Centerii(3)
shift_P(3) = 2
cz = cz + expoii * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(3) = 1
cz = cz + expoii * 2.d0 * ff * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(3) = 0
cz = cz + expoii * ff * ff * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
enddo
j1b_gauss_erf = j1b_gauss_erf - coef4 * ( cx + cy + cz )
enddo ! s
enddo ! r
enddo ! q
enddo ! p
! -------------------------------------------------------------------------------------------------------------------
! -------------------------------------------------------------------------------------------------------------------
! -------------------------------------------------------------------------------------------------------------------
!
! - [ erf(mu r12) / r12 ] \sum_A a_A [ (r2-RA)^2 exp(-aA r2A^2)
!
! -------------------------------------------------------------------------------------------------------------------
shift_P(1) = 0
shift_P(2) = 0
shift_P(3) = 0
do p = 1, ao_prim_num(i)
coef1 = ao_coef_normalized_ordered_transp(p, i)
expo1 = ao_expo_ordered_transp(p, i)
do q = 1, ao_prim_num(j)
coef2 = coef1 * ao_coef_normalized_ordered_transp(q, j)
expo2 = ao_expo_ordered_transp(q, j)
call give_explicit_poly_and_gaussian( P_new, P_center, pp, fact_p, iorder_p, expo1, expo2 &
, I_power, J_power, I_center, J_center, dim1 )
p_inv = 1.d0 / pp
do r = 1, ao_prim_num(k)
coef3 = coef2 * ao_coef_normalized_ordered_transp(r, k)
expo3 = ao_expo_ordered_transp(r, k)
do s = 1, ao_prim_num(l)
coef4 = coef3 * ao_coef_normalized_ordered_transp(s, l)
expo4 = ao_expo_ordered_transp(s, l)
call give_explicit_poly_and_gaussian( Q_new_tmp, Q_center_tmp, qq_tmp, fact_q_tmp, iorder_q, expo3, expo4 &
, K_power, L_power, K_center, L_center, dim1 )
cx = 0.d0
cy = 0.d0
cz = 0.d0
do ii = 1, nucl_num
expoii = j1b_gauss_pen(ii)
Centerii(1:3) = nucl_coord(ii, 1:3)
call gaussian_product(qq_tmp, Q_center_tmp, expoii, Centerii, factii, qq, Q_center)
fact_q = fact_q_tmp * factii
q_inv = 1.d0 / qq
! pol centerd on Q_center_tmp ==> centerd on Q_center
call pol_modif_center( Q_center_tmp, Q_center, iorder_q, Q_new_tmp, Q_new)
! ----------------------------------------------------------------------------------------------------
! x term:
shift_Q(2) = 0
shift_Q(3) = 0
ff = Q_center(1) - Centerii(1)
shift_Q(1) = 2
cx = cx + expoii * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_Q(1) = 1
cx = cx + expoii * 2.d0 * ff * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_Q(1) = 0
cx = cx + expoii * ff * ff * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! y term:
shift_Q(1) = 0
shift_Q(3) = 0
ff = Q_center(2) - Centerii(2)
shift_Q(2) = 2
cy = cy + expoii * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_Q(2) = 1
cy = cy + expoii * 2.d0 * ff * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_Q(2) = 0
cy = cy + expoii * ff * ff * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! z term:
shift_Q(1) = 0
shift_Q(2) = 0
ff = Q_center(3) - Centerii(3)
shift_Q(3) = 2
cz = cz + expoii * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_Q(3) = 1
cz = cz + expoii * 2.d0 * ff * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_Q(3) = 0
cz = cz + expoii * ff * ff * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
enddo
j1b_gauss_erf = j1b_gauss_erf - coef4 * ( cx + cy + cz )
enddo ! s
enddo ! r
enddo ! q
enddo ! p
! -------------------------------------------------------------------------------------------------------------------
! -------------------------------------------------------------------------------------------------------------------
! -------------------------------------------------------------------------------------------------------------------
!
! [ erf(mu r12) / r12 ] \sum_A a_A [ (r1-RA) \cdot (r2-RA) exp(-aA r1A^2) ]
!
! -------------------------------------------------------------------------------------------------------------------
do p = 1, ao_prim_num(i)
coef1 = ao_coef_normalized_ordered_transp(p, i)
expo1 = ao_expo_ordered_transp(p, i)
do q = 1, ao_prim_num(j)
coef2 = coef1 * ao_coef_normalized_ordered_transp(q, j)
expo2 = ao_expo_ordered_transp(q, j)
call give_explicit_poly_and_gaussian( P_new_tmp, P_center_tmp, pp_tmp, fact_p_tmp, iorder_p, expo1, expo2 &
, I_power, J_power, I_center, J_center, dim1 )
do r = 1, ao_prim_num(k)
coef3 = coef2 * ao_coef_normalized_ordered_transp(r, k)
expo3 = ao_expo_ordered_transp(r, k)
do s = 1, ao_prim_num(l)
coef4 = coef3 * ao_coef_normalized_ordered_transp(s, l)
expo4 = ao_expo_ordered_transp(s, l)
call give_explicit_poly_and_gaussian( Q_new, Q_center, qq, fact_q, iorder_q, expo3, expo4 &
, K_power, L_power, K_center, L_center, dim1 )
q_inv = 1.d0 / qq
cx = 0.d0
cy = 0.d0
cz = 0.d0
do ii = 1, nucl_num
expoii = j1b_gauss_pen(ii)
Centerii(1:3) = nucl_coord(ii, 1:3)
call gaussian_product(pp_tmp, P_center_tmp, expoii, Centerii, factii, pp, P_center)
fact_p = fact_p_tmp * factii
p_inv = 1.d0 / pp
! pol centerd on P_center_tmp ==> centerd on P_center
call pol_modif_center( P_center_tmp, P_center, iorder_p, P_new_tmp, P_new)
! ----------------------------------------------------------------------------------------------------
! x term:
shift_P(2) = 0
shift_P(3) = 0
shift_Q(2) = 0
shift_Q(3) = 0
ff = P_center(1) - Centerii(1)
gg = Q_center(1) - Centerii(1)
shift_P(1) = 1
shift_Q(1) = 1
cx = cx + expoii * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(1) = 1
shift_Q(1) = 0
cx = cx + expoii * gg * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(1) = 0
shift_Q(1) = 1
cx = cx + expoii * ff * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(1) = 0
shift_Q(1) = 0
cx = cx + expoii * ff * gg * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! y term:
shift_P(1) = 0
shift_P(3) = 0
shift_Q(1) = 0
shift_Q(3) = 0
ff = P_center(2) - Centerii(2)
gg = Q_center(2) - Centerii(2)
shift_P(2) = 1
shift_Q(2) = 1
cy = cy + expoii * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(2) = 1
shift_Q(2) = 0
cy = cy + expoii * gg * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(2) = 0
shift_Q(2) = 1
cy = cy + expoii * ff * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(2) = 0
shift_Q(2) = 0
cy = cy + expoii * ff * gg * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! z term:
shift_P(1) = 0
shift_P(2) = 0
shift_Q(1) = 0
shift_Q(2) = 0
ff = P_center(3) - Centerii(3)
gg = Q_center(3) - Centerii(3)
shift_P(3) = 1
shift_Q(3) = 1
cz = cz + expoii * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(3) = 1
shift_Q(3) = 0
cz = cz + expoii * gg * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(3) = 0
shift_Q(3) = 1
cz = cz + expoii * ff * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(3) = 0
shift_Q(3) = 0
cz = cz + expoii * ff * gg * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
enddo
j1b_gauss_erf = j1b_gauss_erf + coef4 * ( cx + cy + cz )
enddo ! s
enddo ! r
enddo ! q
enddo ! p
! -------------------------------------------------------------------------------------------------------------------
! -------------------------------------------------------------------------------------------------------------------
! -------------------------------------------------------------------------------------------------------------------
!
! [ erf(mu r12) / r12 ] \sum_A a_A [ (r1-RA) \cdot (r2-RA) exp(-aA r2A^2) ]
!
! -------------------------------------------------------------------------------------------------------------------
do p = 1, ao_prim_num(i)
coef1 = ao_coef_normalized_ordered_transp(p, i)
expo1 = ao_expo_ordered_transp(p, i)
do q = 1, ao_prim_num(j)
coef2 = coef1 * ao_coef_normalized_ordered_transp(q, j)
expo2 = ao_expo_ordered_transp(q, j)
call give_explicit_poly_and_gaussian( P_new, P_center, pp, fact_p, iorder_p, expo1, expo2 &
, I_power, J_power, I_center, J_center, dim1 )
p_inv = 1.d0 / pp
do r = 1, ao_prim_num(k)
coef3 = coef2 * ao_coef_normalized_ordered_transp(r, k)
expo3 = ao_expo_ordered_transp(r, k)
do s = 1, ao_prim_num(l)
coef4 = coef3 * ao_coef_normalized_ordered_transp(s, l)
expo4 = ao_expo_ordered_transp(s, l)
call give_explicit_poly_and_gaussian( Q_new_tmp, Q_center_tmp, qq_tmp, fact_q_tmp, iorder_q, expo3, expo4 &
, K_power, L_power, K_center, L_center, dim1 )
cx = 0.d0
cy = 0.d0
cz = 0.d0
do ii = 1, nucl_num
expoii = j1b_gauss_pen(ii)
Centerii(1:3) = nucl_coord(ii, 1:3)
call gaussian_product(qq_tmp, Q_center_tmp, expoii, Centerii, factii, qq, Q_center)
fact_q = fact_q_tmp * factii
q_inv = 1.d0 / qq
! pol centerd on Q_center_tmp ==> centerd on Q_center
call pol_modif_center( Q_center_tmp, Q_center, iorder_q, Q_new_tmp, Q_new)
! ----------------------------------------------------------------------------------------------------
! x term:
shift_P(2) = 0
shift_P(3) = 0
shift_Q(2) = 0
shift_Q(3) = 0
ff = P_center(1) - Centerii(1)
gg = Q_center(1) - Centerii(1)
shift_P(1) = 1
shift_Q(1) = 1
cx = cx + expoii * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(1) = 1
shift_Q(1) = 0
cx = cx + expoii * gg * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(1) = 0
shift_Q(1) = 1
cx = cx + expoii * ff * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(1) = 0
shift_Q(1) = 0
cx = cx + expoii * ff * gg * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! y term:
shift_P(1) = 0
shift_P(3) = 0
shift_Q(1) = 0
shift_Q(3) = 0
ff = P_center(2) - Centerii(2)
gg = Q_center(2) - Centerii(2)
shift_P(2) = 1
shift_Q(2) = 1
cy = cy + expoii * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(2) = 1
shift_Q(2) = 0
cy = cy + expoii * gg * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(2) = 0
shift_Q(2) = 1
cy = cy + expoii * ff * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(2) = 0
shift_Q(2) = 0
cy = cy + expoii * ff * gg * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! z term:
shift_P(1) = 0
shift_P(2) = 0
shift_Q(1) = 0
shift_Q(2) = 0
ff = P_center(3) - Centerii(3)
gg = Q_center(3) - Centerii(3)
shift_P(3) = 1
shift_Q(3) = 1
cz = cz + expoii * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(3) = 1
shift_Q(3) = 0
cz = cz + expoii * gg * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(3) = 0
shift_Q(3) = 1
cz = cz + expoii * ff * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
shift_P(3) = 0
shift_Q(3) = 0
cz = cz + expoii * ff * gg * general_primitive_integral_erf_shifted( dim1 &
, P_new, P_center, fact_p, pp, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, qq, q_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
enddo
j1b_gauss_erf = j1b_gauss_erf + coef4 * ( cx + cy + cz )
enddo ! s
enddo ! r
enddo ! q
enddo ! p
! -------------------------------------------------------------------------------------------------------------------
! -------------------------------------------------------------------------------------------------------------------
return
end function j1b_gauss_erf
!______________________________________________________________________________________________________________________
!______________________________________________________________________________________________________________________
double precision function general_primitive_integral_erf_shifted( dim &
, P_new, P_center, fact_p, p, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, q, q_inv, iorder_q, shift_Q )
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: dim
integer, intent(in) :: iorder_p(3), shift_P(3)
integer, intent(in) :: iorder_q(3), shift_Q(3)
double precision, intent(in) :: P_new(0:max_dim,3), P_center(3), fact_p, p, p_inv
double precision, intent(in) :: Q_new(0:max_dim,3), Q_center(3), fact_q, q, q_inv
integer :: n_Ix, n_Iy, n_Iz, nx, ny, nz
integer :: ix, iy, iz, jx, jy, jz, i
integer :: n_pt_tmp, n_pt_out, iorder
integer :: ii, jj
double precision :: rho, dist
double precision :: dx(0:max_dim), Ix_pol(0:max_dim)
double precision :: dy(0:max_dim), Iy_pol(0:max_dim)
double precision :: dz(0:max_dim), Iz_pol(0:max_dim)
double precision :: a, b, c, d, e, f, accu, pq, const
double precision :: pq_inv, p10_1, p10_2, p01_1, p01_2, pq_inv_2
double precision :: d1(0:max_dim), d_poly(0:max_dim)
double precision :: p_plus_q
double precision :: rint_sum
general_primitive_integral_erf_shifted = 0.d0
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: dx, Ix_pol, dy, Iy_pol, dz, Iz_pol
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: d1, d_poly
! Gaussian Product
! ----------------
p_plus_q = (p+q) * ( (p*q)/(p+q) + mu_erf*mu_erf ) / (mu_erf*mu_erf)
pq = p_inv * 0.5d0 * q_inv
pq_inv = 0.5d0 / p_plus_q
p10_1 = q * pq ! 1/(2p)
p01_1 = p * pq ! 1/(2q)
pq_inv_2 = pq_inv + pq_inv
p10_2 = pq_inv_2 * p10_1 * q ! 0.5d0 * q / (pq + p*p)
p01_2 = pq_inv_2 * p01_1 * p ! 0.5d0 * p / (q*q + pq)
accu = 0.d0
iorder = iorder_p(1) + iorder_q(1) + iorder_p(1) + iorder_q(1)
iorder = iorder + shift_P(1) + shift_Q(1)
iorder = iorder + shift_P(1) + shift_Q(1)
!DIR$ VECTOR ALIGNED
do ix = 0, iorder
Ix_pol(ix) = 0.d0
enddo
n_Ix = 0
do ix = 0, iorder_p(1)
ii = ix + shift_P(1)
a = P_new(ix,1)
if(abs(a) < thresh) cycle
do jx = 0, iorder_q(1)
jj = jx + shift_Q(1)
d = a * Q_new(jx,1)
if(abs(d) < thresh) cycle
!DEC$ FORCEINLINE
call give_polynom_mult_center_x( P_center(1), Q_center(1), ii, jj &
, p, q, iorder, pq_inv, pq_inv_2, p10_1, p01_1, p10_2, p01_2, dx, nx )
!DEC$ FORCEINLINE
call add_poly_multiply(dx, nx, d, Ix_pol, n_Ix)
enddo
enddo
if(n_Ix == -1) then
return
endif
iorder = iorder_p(2) + iorder_q(2) + iorder_p(2) + iorder_q(2)
iorder = iorder + shift_P(2) + shift_Q(2)
iorder = iorder + shift_P(2) + shift_Q(2)
!DIR$ VECTOR ALIGNED
do ix = 0, iorder
Iy_pol(ix) = 0.d0
enddo
n_Iy = 0
do iy = 0, iorder_p(2)
if(abs(P_new(iy,2)) > thresh) then
ii = iy + shift_P(2)
b = P_new(iy,2)
do jy = 0, iorder_q(2)
jj = jy + shift_Q(2)
e = b * Q_new(jy,2)
if(abs(e) < thresh) cycle
!DEC$ FORCEINLINE
call give_polynom_mult_center_x( P_center(2), Q_center(2), ii, jj &
, p, q, iorder, pq_inv, pq_inv_2, p10_1, p01_1, p10_2, p01_2, dy, ny )
!DEC$ FORCEINLINE
call add_poly_multiply(dy, ny, e, Iy_pol, n_Iy)
enddo
endif
enddo
if(n_Iy == -1) then
return
endif
iorder = iorder_p(3) + iorder_q(3) + iorder_p(3) + iorder_q(3)
iorder = iorder + shift_P(3) + shift_Q(3)
iorder = iorder + shift_P(3) + shift_Q(3)
do ix = 0, iorder
Iz_pol(ix) = 0.d0
enddo
n_Iz = 0
do iz = 0, iorder_p(3)
if( abs(P_new(iz,3)) > thresh ) then
ii = iz + shift_P(3)
c = P_new(iz,3)
do jz = 0, iorder_q(3)
jj = jz + shift_Q(3)
f = c * Q_new(jz,3)
if(abs(f) < thresh) cycle
!DEC$ FORCEINLINE
call give_polynom_mult_center_x( P_center(3), Q_center(3), ii, jj &
, p, q, iorder, pq_inv, pq_inv_2, p10_1, p01_1, p10_2, p01_2, dz, nz )
!DEC$ FORCEINLINE
call add_poly_multiply(dz, nz, f, Iz_pol, n_Iz)
enddo
endif
enddo
if(n_Iz == -1) then
return
endif
rho = p * q * pq_inv_2
dist = (P_center(1) - Q_center(1)) * (P_center(1) - Q_center(1)) &
+ (P_center(2) - Q_center(2)) * (P_center(2) - Q_center(2)) &
+ (P_center(3) - Q_center(3)) * (P_center(3) - Q_center(3))
const = dist*rho
n_pt_tmp = n_Ix + n_Iy
do i = 0, n_pt_tmp
d_poly(i) = 0.d0
enddo
!DEC$ FORCEINLINE
call multiply_poly(Ix_pol, n_Ix, Iy_pol, n_Iy, d_poly, n_pt_tmp)
if(n_pt_tmp == -1) then
return
endif
n_pt_out = n_pt_tmp + n_Iz
do i = 0, n_pt_out
d1(i) = 0.d0
enddo
!DEC$ FORCEINLINE
call multiply_poly(d_poly, n_pt_tmp, Iz_pol, n_Iz, d1, n_pt_out)
accu = accu + rint_sum(n_pt_out, const, d1)
general_primitive_integral_erf_shifted = fact_p * fact_q * accu * pi_5_2 * p_inv * q_inv / dsqrt(p_plus_q)
return
end function general_primitive_integral_erf_shifted
!______________________________________________________________________________________________________________________
!______________________________________________________________________________________________________________________

433
src/ao_tc_eff_map/two_e_1bgauss_erf_acc.irp.f
View File

@ -1,433 +0,0 @@
double precision function j1b_gauss_erf_acc(i, j, k, l)
BEGIN_DOC
!
! integral in the AO basis:
! i(r1) j(r1) f(r12) k(r2) l(r2)
!
! with:
! f(r12) = - [ -0.5 erf(mu r12) / r12 ] (r1-r2) \cdot \sum_A (-2 a_A) [ r1A exp(-aA r1A^2) - r2A exp(-aA r2A^2) ]
! = - [ erf(mu r12) / r12 ] \sum_A a_A [ (r1-RA)^2 exp(-aA r1A^2)
! + (r2-RA)^2 exp(-aA r2A^2)
! - (r1-RA) \cdot (r2-RA) exp(-aA r1A^2)
! - (r1-RA) \cdot (r2-RA) exp(-aA r2A^2) ]
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i, j, k, l
integer :: p, q, r, s, ii
integer :: num_i, num_j, num_k, num_l, num_ii
integer :: I_power(3), J_power(3), K_power(3), L_power(3)
integer :: iorder_p(3), iorder_q(3)
integer :: shift_P(3), shift_Q(3)
integer :: dim1
double precision :: coef1, coef2, coef3, coef4
double precision :: expo1, expo2, expo3, expo4
double precision :: p1_inv, q1_inv, p2_inv, q2_inv
double precision :: P1_new(0:max_dim,3), P1_center(3), fact_p1, pp1
double precision :: P2_new(0:max_dim,3), P2_center(3), fact_p2, pp2
double precision :: Q1_new(0:max_dim,3), Q1_center(3), fact_q1, qq1
double precision :: Q2_new(0:max_dim,3), Q2_center(3), fact_q2, qq2
double precision :: I_center(3), J_center(3), K_center(3), L_center(3)
double precision :: expoii, factii, Centerii(3)
double precision :: ff, gg, cx, cy, cz
double precision :: general_primitive_integral_erf_shifted
!double precision :: j1b_gauss_erf_schwartz_accel
PROVIDE j1b_gauss_pen
dim1 = n_pt_max_integrals
! TODO
!if( ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
! j1b_gauss_erf_schwartz_accel = j1b_gauss_erf_schwartz_accel(i, j, k, l)
! return
!endif
num_i = ao_nucl(i)
num_j = ao_nucl(j)
num_k = ao_nucl(k)
num_l = ao_nucl(l)
do p = 1, 3
I_power(p) = ao_power(i,p)
J_power(p) = ao_power(j,p)
K_power(p) = ao_power(k,p)
L_power(p) = ao_power(l,p)
I_center(p) = nucl_coord(num_i,p)
J_center(p) = nucl_coord(num_j,p)
K_center(p) = nucl_coord(num_k,p)
L_center(p) = nucl_coord(num_l,p)
enddo
j1b_gauss_erf_acc = 0.d0
do p = 1, ao_prim_num(i)
coef1 = ao_coef_normalized_ordered_transp(p, i)
expo1 = ao_expo_ordered_transp(p, i)
do q = 1, ao_prim_num(j)
coef2 = coef1 * ao_coef_normalized_ordered_transp(q, j)
expo2 = ao_expo_ordered_transp(q, j)
call give_explicit_poly_and_gaussian( P1_new, P1_center, pp1, fact_p1, iorder_p, expo1, expo2 &
, I_power, J_power, I_center, J_center, dim1 )
p1_inv = 1.d0 / pp1
do r = 1, ao_prim_num(k)
coef3 = coef2 * ao_coef_normalized_ordered_transp(r, k)
expo3 = ao_expo_ordered_transp(r, k)
do s = 1, ao_prim_num(l)
coef4 = coef3 * ao_coef_normalized_ordered_transp(s, l)
expo4 = ao_expo_ordered_transp(s, l)
call give_explicit_poly_and_gaussian( Q1_new, Q1_center, qq1, fact_q1, iorder_q, expo3, expo4 &
, K_power, L_power, K_center, L_center, dim1 )
q1_inv = 1.d0 / qq1
cx = 0.d0
cy = 0.d0
cz = 0.d0
do ii = 1, nucl_num
expoii = j1b_gauss_pen(ii)
Centerii(1:3) = nucl_coord(ii, 1:3)
call gaussian_product(pp1, P1_center, expoii, Centerii, factii, pp2, P2_center)
fact_p2 = fact_p1 * factii
p2_inv = 1.d0 / pp2
call pol_modif_center( P1_center, P2_center, iorder_p, P1_new, P2_new)
call gaussian_product(qq1, Q1_center, expoii, Centerii, factii, qq2, Q2_center)
fact_q2 = fact_q1 * factii
q2_inv = 1.d0 / qq2
call pol_modif_center( Q1_center, Q2_center, iorder_q, Q1_new, Q2_new)
! ----------------------------------------------------------------------------------------------------
! [ erf(mu r12) / r12 ] \sum_A a_A [ (r1-RA)^2 exp(-aA r1A^2)
! ----------------------------------------------------------------------------------------------------
shift_Q = (/ 0, 0, 0 /)
! x term:
ff = P2_center(1) - Centerii(1)
shift_P = (/ 2, 0, 0 /)
cx = cx + expoii * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_P = (/ 1, 0, 0 /)
cx = cx + expoii * 2.d0 * ff * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_P = (/ 0, 0, 0 /)
cx = cx + expoii * ff * ff * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
! y term:
ff = P2_center(2) - Centerii(2)
shift_P = (/ 0, 2, 0 /)
cy = cy + expoii * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_P = (/ 0, 1, 0 /)
cy = cy + expoii * 2.d0 * ff * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_P = (/ 0, 0, 0 /)
cy = cy + expoii * ff * ff * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
! z term:
ff = P2_center(3) - Centerii(3)
shift_P = (/ 0, 0, 2 /)
cz = cz + expoii * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_P = (/ 0, 0, 1 /)
cz = cz + expoii * 2.d0 * ff * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_P = (/ 0, 0, 0 /)
cz = cz + expoii * ff * ff * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! [ erf(mu r12) / r12 ] \sum_A a_A [ (r2-RA)^2 exp(-aA r2A^2)
! ----------------------------------------------------------------------------------------------------
shift_P = (/ 0, 0, 0 /)
! x term:
ff = Q2_center(1) - Centerii(1)
shift_Q = (/ 2, 0, 0 /)
cx = cx + expoii * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_Q = (/ 1, 0, 0 /)
cx = cx + expoii * 2.d0 * ff * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_Q = (/ 0, 0, 0 /)
cx = cx + expoii * ff * ff * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
! y term:
ff = Q2_center(2) - Centerii(2)
shift_Q = (/ 0, 2, 0 /)
cy = cy + expoii * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_Q = (/ 0, 1, 0 /)
cy = cy + expoii * 2.d0 * ff * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_Q = (/ 0, 0, 0 /)
cy = cy + expoii * ff * ff * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
! z term:
ff = Q2_center(3) - Centerii(3)
shift_Q = (/ 0, 0, 2 /)
cz = cz + expoii * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_Q = (/ 0, 0, 1 /)
cz = cz + expoii * 2.d0 * ff * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_Q = (/ 0, 0, 0 /)
cz = cz + expoii * ff * ff * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! - [ erf(mu r12) / r12 ] \sum_A a_A [ (r1-RA) \cdot (r2-RA) exp(-aA r1A^2) ]
! ----------------------------------------------------------------------------------------------------
! x term:
ff = P2_center(1) - Centerii(1)
gg = Q1_center(1) - Centerii(1)
shift_p = (/ 1, 0, 0 /)
shift_Q = (/ 1, 0, 0 /)
cx = cx - expoii * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 1, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cx = cx - expoii * gg * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 1, 0, 0 /)
cx = cx - expoii * ff * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cx = cx - expoii * ff * gg * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
! y term:
ff = P2_center(2) - Centerii(2)
gg = Q1_center(2) - Centerii(2)
shift_p = (/ 0, 1, 0 /)
shift_Q = (/ 0, 1, 0 /)
cy = cy - expoii * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 1, 0 /)
shift_Q = (/ 0, 0, 0 /)
cy = cy - expoii * gg * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 1, 0 /)
cy = cy - expoii * ff * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cy = cy - expoii * ff * gg * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
! z term:
ff = P2_center(3) - Centerii(3)
gg = Q1_center(3) - Centerii(3)
shift_p = (/ 0, 0, 1 /)
shift_Q = (/ 0, 0, 1 /)
cz = cz - expoii * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 1 /)
shift_Q = (/ 0, 0, 0 /)
cz = cz - expoii * gg * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 1 /)
cz = cz - expoii * ff * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cz = cz - expoii * ff * gg * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! - [ erf(mu r12) / r12 ] \sum_A a_A [ (r1-RA) \cdot (r2-RA) exp(-aA r2A^2) ]
! ----------------------------------------------------------------------------------------------------
! x term:
ff = P1_center(1) - Centerii(1)
gg = Q2_center(1) - Centerii(1)
shift_p = (/ 1, 0, 0 /)
shift_Q = (/ 1, 0, 0 /)
cx = cx - expoii * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 1, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cx = cx - expoii * gg * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 1, 0, 0 /)
cx = cx - expoii * ff * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cx = cx - expoii * ff * gg * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
! y term:
ff = P1_center(2) - Centerii(2)
gg = Q2_center(2) - Centerii(2)
shift_p = (/ 0, 1, 0 /)
shift_Q = (/ 0, 1, 0 /)
cy = cy - expoii * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 1, 0 /)
shift_Q = (/ 0, 0, 0 /)
cy = cy - expoii * gg * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 1, 0 /)
cy = cy - expoii * ff * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cy = cy - expoii * ff * gg * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
! z term:
ff = P1_center(3) - Centerii(3)
gg = Q2_center(3) - Centerii(3)
shift_p = (/ 0, 0, 1 /)
shift_Q = (/ 0, 0, 1 /)
cz = cz - expoii * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 1 /)
shift_Q = (/ 0, 0, 0 /)
cz = cz - expoii * gg * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 1 /)
cz = cz - expoii * ff * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cz = cz - expoii * ff * gg * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
enddo
j1b_gauss_erf_acc = j1b_gauss_erf_acc - coef4 * ( cx + cy + cz )
enddo ! s
enddo ! r
enddo ! q
enddo ! p
return
end function j1b_gauss_erf_acc

132
src/ao_tc_eff_map/two_e_1bgauss_coulerf_schwartz.irp.f → src/ao_tc_eff_map/two_e_1bgauss_j1.irp.f
View File

@ -1,4 +1,106 @@
double precision function j1b_gauss_coulerf_schwartz(i, j, k, l)
! ---
double precision function j1b_gauss_2e_j1(i, j, k, l)
BEGIN_DOC
!
! integral in the AO basis:
! i(r1) j(r1) f(r12) k(r2) l(r2)
!
! with:
! f(r12) = - [ (0.5 - 0.5 erf(mu r12)) / r12 ] (r1-r2) \cdot \sum_A (-2 a_A) [ r1A exp(-aA r1A^2) - r2A exp(-aA r2A^2) ]
! = [ (1 - erf(mu r12) / r12 ] \sum_A a_A [ (r1-RA)^2 exp(-aA r1A^2)
! + (r2-RA)^2 exp(-aA r2A^2)
! - (r1-RA) \cdot (r2-RA) exp(-aA r1A^2)
! - (r1-RA) \cdot (r2-RA) exp(-aA r2A^2) ]
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i, j, k, l
integer :: p, q, r, s
integer :: num_i, num_j, num_k, num_l, num_ii
integer :: I_power(3), J_power(3), K_power(3), L_power(3)
integer :: iorder_p(3), iorder_q(3)
integer :: shift_P(3), shift_Q(3)
integer :: dim1
double precision :: coef1, coef2, coef3, coef4
double precision :: expo1, expo2, expo3, expo4
double precision :: P1_new(0:max_dim,3), P1_center(3), fact_p1, pp1, p1_inv
double precision :: Q1_new(0:max_dim,3), Q1_center(3), fact_q1, qq1, q1_inv
double precision :: I_center(3), J_center(3), K_center(3), L_center(3)
double precision :: ff, gg, cx, cy, cz
double precision :: j1b_gauss_2e_j1_schwartz
if( ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
j1b_gauss_2e_j1 = j1b_gauss_2e_j1_schwartz(i, j, k, l)
return
endif
num_i = ao_nucl(i)
num_j = ao_nucl(j)
num_k = ao_nucl(k)
num_l = ao_nucl(l)
do p = 1, 3
I_power(p) = ao_power(i,p)
J_power(p) = ao_power(j,p)
K_power(p) = ao_power(k,p)
L_power(p) = ao_power(l,p)
I_center(p) = nucl_coord(num_i,p)
J_center(p) = nucl_coord(num_j,p)
K_center(p) = nucl_coord(num_k,p)
L_center(p) = nucl_coord(num_l,p)
enddo
j1b_gauss_2e_j1 = 0.d0
do p = 1, ao_prim_num(i)
coef1 = ao_coef_normalized_ordered_transp(p, i)
expo1 = ao_expo_ordered_transp(p, i)
do q = 1, ao_prim_num(j)
coef2 = coef1 * ao_coef_normalized_ordered_transp(q, j)
expo2 = ao_expo_ordered_transp(q, j)
call give_explicit_poly_and_gaussian( P1_new, P1_center, pp1, fact_p1, iorder_p, expo1, expo2 &
, I_power, J_power, I_center, J_center, dim1 )
p1_inv = 1.d0 / pp1
do r = 1, ao_prim_num(k)
coef3 = coef2 * ao_coef_normalized_ordered_transp(r, k)
expo3 = ao_expo_ordered_transp(r, k)
do s = 1, ao_prim_num(l)
coef4 = coef3 * ao_coef_normalized_ordered_transp(s, l)
expo4 = ao_expo_ordered_transp(s, l)
call give_explicit_poly_and_gaussian( Q1_new, Q1_center, qq1, fact_q1, iorder_q, expo3, expo4 &
, K_power, L_power, K_center, L_center, dim1 )
q1_inv = 1.d0 / qq1
call get_cxcycz_j1( dim1, cx, cy, cz &
, P1_center, P1_new, pp1, fact_p1, p1_inv, iorder_p &
, Q1_center, Q1_new, qq1, fact_q1, q1_inv, iorder_q )
j1b_gauss_2e_j1 = j1b_gauss_2e_j1 + coef4 * ( cx + cy + cz )
enddo ! s
enddo ! r
enddo ! q
enddo ! p
return
end function j1b_gauss_2e_j1
! ---
double precision function j1b_gauss_2e_j1_schwartz(i, j, k, l)
BEGIN_DOC
!
@ -35,7 +137,7 @@ double precision function j1b_gauss_coulerf_schwartz(i, j, k, l)
double precision :: schwartz_ij, thr
double precision, allocatable :: schwartz_kl(:,:)
PROVIDE j1b_gauss_pen
PROVIDE j1b_pen
dim1 = n_pt_max_integrals
thr = ao_integrals_threshold * ao_integrals_threshold
@ -73,7 +175,7 @@ double precision function j1b_gauss_coulerf_schwartz(i, j, k, l)
, K_power, L_power, K_center, L_center, dim1 )
q1_inv = 1.d0 / qq1
call get_cxcycz( dim1, cx, cy, cz &
call get_cxcycz_j1( dim1, cx, cy, cz &
, Q1_center, Q1_new, qq1, fact_q1, q1_inv, iorder_q &
, Q1_center, Q1_new, qq1, fact_q1, q1_inv, iorder_q )
@ -85,7 +187,7 @@ double precision function j1b_gauss_coulerf_schwartz(i, j, k, l)
enddo
j1b_gauss_coulerf_schwartz = 0.d0
j1b_gauss_2e_j1_schwartz = 0.d0
do p = 1, ao_prim_num(i)
expo1 = ao_expo_ordered_transp(p, i)
@ -99,7 +201,7 @@ double precision function j1b_gauss_coulerf_schwartz(i, j, k, l)
, I_power, J_power, I_center, J_center, dim1 )
p1_inv = 1.d0 / pp1
call get_cxcycz( dim1, cx, cy, cz &
call get_cxcycz_j1( dim1, cx, cy, cz &
, P1_center, P1_new, pp1, fact_p1, p1_inv, iorder_p &
, P1_center, P1_new, pp1, fact_p1, p1_inv, iorder_p )
@ -120,11 +222,11 @@ double precision function j1b_gauss_coulerf_schwartz(i, j, k, l)
, K_power, L_power, K_center, L_center, dim1 )
q1_inv = 1.d0 / qq1
call get_cxcycz( dim1, cx, cy, cz &
call get_cxcycz_j1( dim1, cx, cy, cz &
, P1_center, P1_new, pp1, fact_p1, p1_inv, iorder_p &
, Q1_center, Q1_new, qq1, fact_q1, q1_inv, iorder_q )
j1b_gauss_coulerf_schwartz = j1b_gauss_coulerf_schwartz + coef4 * ( cx + cy + cz )
j1b_gauss_2e_j1_schwartz = j1b_gauss_2e_j1_schwartz + coef4 * ( cx + cy + cz )
enddo ! s
enddo ! r
enddo ! q
@ -133,13 +235,11 @@ double precision function j1b_gauss_coulerf_schwartz(i, j, k, l)
deallocate( schwartz_kl )
return
end function j1b_gauss_coulerf_schwartz
end function j1b_gauss_2e_j1_schwartz
! ---
subroutine get_cxcycz( dim1, cx, cy, cz &
subroutine get_cxcycz_j1( dim1, cx, cy, cz &
, P1_center, P1_new, pp1, fact_p1, p1_inv, iorder_p &
, Q1_center, Q1_new, qq1, fact_q1, q1_inv, iorder_q )
@ -163,12 +263,14 @@ subroutine get_cxcycz( dim1, cx, cy, cz &
double precision :: general_primitive_integral_erf_shifted
double precision :: general_primitive_integral_coul_shifted
PROVIDE j1b_pen
cx = 0.d0
cy = 0.d0
cz = 0.d0
do ii = 1, nucl_num
expoii = j1b_gauss_pen(ii)
expoii = j1b_pen(ii)
Centerii(1:3) = nucl_coord(ii, 1:3)
call gaussian_product(pp1, P1_center, expoii, Centerii, factii, pp2, P2_center)
@ -620,5 +722,7 @@ subroutine get_cxcycz( dim1, cx, cy, cz &
enddo
return
end subroutine get_cxcycz
end subroutine get_cxcycz_j1
! ---

729
src/ao_tc_eff_map/two_e_1bgauss_j2.irp.f Normal file
View File

@ -0,0 +1,729 @@
! ---
double precision function j1b_gauss_2e_j2(i, j, k, l)
BEGIN_DOC
!
! integral in the AO basis:
! i(r1) j(r1) f(r12) k(r2) l(r2)
!
! with:
! f(r12) = - [ (0.5 - 0.5 erf(mu r12)) / r12 ] (r1-r2) \cdot \sum_A (-2 a_A c_A) [ r1A exp(-aA r1A^2) - r2A exp(-aA r2A^2) ]
! = [ (1 - erf(mu r12) / r12 ] \sum_A a_A c_A [ (r1-RA)^2 exp(-aA r1A^2)
! + (r2-RA)^2 exp(-aA r2A^2)
! - (r1-RA) \cdot (r2-RA) exp(-aA r1A^2)
! - (r1-RA) \cdot (r2-RA) exp(-aA r2A^2) ]
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i, j, k, l
integer :: p, q, r, s
integer :: num_i, num_j, num_k, num_l, num_ii
integer :: I_power(3), J_power(3), K_power(3), L_power(3)
integer :: iorder_p(3), iorder_q(3)
integer :: shift_P(3), shift_Q(3)
integer :: dim1
double precision :: coef1, coef2, coef3, coef4
double precision :: expo1, expo2, expo3, expo4
double precision :: P1_new(0:max_dim,3), P1_center(3), fact_p1, pp1, p1_inv
double precision :: Q1_new(0:max_dim,3), Q1_center(3), fact_q1, qq1, q1_inv
double precision :: I_center(3), J_center(3), K_center(3), L_center(3)
double precision :: ff, gg, cx, cy, cz
double precision :: j1b_gauss_2e_j2_schwartz
dim1 = n_pt_max_integrals
if( ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
j1b_gauss_2e_j2 = j1b_gauss_2e_j2_schwartz(i, j, k, l)
return
endif
num_i = ao_nucl(i)
num_j = ao_nucl(j)
num_k = ao_nucl(k)
num_l = ao_nucl(l)
do p = 1, 3
I_power(p) = ao_power(i,p)
J_power(p) = ao_power(j,p)
K_power(p) = ao_power(k,p)
L_power(p) = ao_power(l,p)
I_center(p) = nucl_coord(num_i,p)
J_center(p) = nucl_coord(num_j,p)
K_center(p) = nucl_coord(num_k,p)
L_center(p) = nucl_coord(num_l,p)
enddo
j1b_gauss_2e_j2 = 0.d0
do p = 1, ao_prim_num(i)
coef1 = ao_coef_normalized_ordered_transp(p, i)
expo1 = ao_expo_ordered_transp(p, i)
do q = 1, ao_prim_num(j)
coef2 = coef1 * ao_coef_normalized_ordered_transp(q, j)
expo2 = ao_expo_ordered_transp(q, j)
call give_explicit_poly_and_gaussian( P1_new, P1_center, pp1, fact_p1, iorder_p, expo1, expo2 &
, I_power, J_power, I_center, J_center, dim1 )
p1_inv = 1.d0 / pp1
do r = 1, ao_prim_num(k)
coef3 = coef2 * ao_coef_normalized_ordered_transp(r, k)
expo3 = ao_expo_ordered_transp(r, k)
do s = 1, ao_prim_num(l)
coef4 = coef3 * ao_coef_normalized_ordered_transp(s, l)
expo4 = ao_expo_ordered_transp(s, l)
call give_explicit_poly_and_gaussian( Q1_new, Q1_center, qq1, fact_q1, iorder_q, expo3, expo4 &
, K_power, L_power, K_center, L_center, dim1 )
q1_inv = 1.d0 / qq1
call get_cxcycz_j2( dim1, cx, cy, cz &
, P1_center, P1_new, pp1, fact_p1, p1_inv, iorder_p &
, Q1_center, Q1_new, qq1, fact_q1, q1_inv, iorder_q )
j1b_gauss_2e_j2 = j1b_gauss_2e_j2 + coef4 * ( cx + cy + cz )
enddo ! s
enddo ! r
enddo ! q
enddo ! p
return
end function j1b_gauss_2e_j2
! ---
double precision function j1b_gauss_2e_j2_schwartz(i, j, k, l)
BEGIN_DOC
!
! integral in the AO basis:
! i(r1) j(r1) f(r12) k(r2) l(r2)
!
! with:
! f(r12) = - [ (0.5 - 0.5 erf(mu r12)) / r12 ] (r1-r2) \cdot \sum_A (-2 a_A c_A) [ r1A exp(-aA r1A^2) - r2A exp(-aA r2A^2) ]
! = [ (1 - erf(mu r12) / r12 ] \sum_A a_A c_A [ (r1-RA)^2 exp(-aA r1A^2)
! + (r2-RA)^2 exp(-aA r2A^2)
! - (r1-RA) \cdot (r2-RA) exp(-aA r1A^2)
! - (r1-RA) \cdot (r2-RA) exp(-aA r2A^2) ]
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i, j, k, l
integer :: p, q, r, s
integer :: num_i, num_j, num_k, num_l, num_ii
integer :: I_power(3), J_power(3), K_power(3), L_power(3)
integer :: iorder_p(3), iorder_q(3)
integer :: dim1
double precision :: coef1, coef2, coef3, coef4
double precision :: expo1, expo2, expo3, expo4
double precision :: P1_new(0:max_dim,3), P1_center(3), fact_p1, pp1, p1_inv
double precision :: Q1_new(0:max_dim,3), Q1_center(3), fact_q1, qq1, q1_inv
double precision :: I_center(3), J_center(3), K_center(3), L_center(3)
double precision :: cx, cy, cz
double precision :: schwartz_ij, thr
double precision, allocatable :: schwartz_kl(:,:)
dim1 = n_pt_max_integrals
thr = ao_integrals_threshold * ao_integrals_threshold
num_i = ao_nucl(i)
num_j = ao_nucl(j)
num_k = ao_nucl(k)
num_l = ao_nucl(l)
do p = 1, 3
I_power(p) = ao_power(i,p)
J_power(p) = ao_power(j,p)
K_power(p) = ao_power(k,p)
L_power(p) = ao_power(l,p)
I_center(p) = nucl_coord(num_i,p)
J_center(p) = nucl_coord(num_j,p)
K_center(p) = nucl_coord(num_k,p)
L_center(p) = nucl_coord(num_l,p)
enddo
allocate( schwartz_kl(0:ao_prim_num(l) , 0:ao_prim_num(k)) )
schwartz_kl(0,0) = 0.d0
do r = 1, ao_prim_num(k)
expo3 = ao_expo_ordered_transp(r,k)
coef3 = 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)
expo4 = ao_expo_ordered_transp(s,l)
coef4 = coef3 * ao_coef_normalized_ordered_transp(s,l) * ao_coef_normalized_ordered_transp(s,l)
call give_explicit_poly_and_gaussian( Q1_new, Q1_center, qq1, fact_q1, iorder_q, expo3, expo4 &
, K_power, L_power, K_center, L_center, dim1 )
q1_inv = 1.d0 / qq1
call get_cxcycz_j2( dim1, cx, cy, cz &
, Q1_center, Q1_new, qq1, fact_q1, q1_inv, iorder_q &
, Q1_center, Q1_new, qq1, fact_q1, q1_inv, iorder_q )
schwartz_kl(s,r) = coef4 * dabs( cx + cy + cz )
schwartz_kl(0,r) = max( schwartz_kl(0,r) , schwartz_kl(s,r) )
enddo
schwartz_kl(0,0) = max( schwartz_kl(0,r) , schwartz_kl(0,0) )
enddo
j1b_gauss_2e_j2_schwartz = 0.d0
do p = 1, ao_prim_num(i)
expo1 = ao_expo_ordered_transp(p, i)
coef1 = ao_coef_normalized_ordered_transp(p, i)
do q = 1, ao_prim_num(j)
expo2 = ao_expo_ordered_transp(q, j)
coef2 = coef1 * ao_coef_normalized_ordered_transp(q, j)
call give_explicit_poly_and_gaussian( P1_new, P1_center, pp1, fact_p1, iorder_p, expo1, expo2 &
, I_power, J_power, I_center, J_center, dim1 )
p1_inv = 1.d0 / pp1
call get_cxcycz_j2( dim1, cx, cy, cz &
, P1_center, P1_new, pp1, fact_p1, p1_inv, iorder_p &
, P1_center, P1_new, pp1, fact_p1, p1_inv, iorder_p )
schwartz_ij = coef2 * coef2 * dabs( cx + cy + cz )
if( schwartz_kl(0,0) * schwartz_ij < thr ) cycle
do r = 1, ao_prim_num(k)
if( schwartz_kl(0,r) * schwartz_ij < thr ) cycle
coef3 = coef2 * ao_coef_normalized_ordered_transp(r, k)
expo3 = ao_expo_ordered_transp(r, k)
do s = 1, ao_prim_num(l)
if( schwartz_kl(s,r) * schwartz_ij < thr ) cycle
coef4 = coef3 * ao_coef_normalized_ordered_transp(s, l)
expo4 = ao_expo_ordered_transp(s, l)
call give_explicit_poly_and_gaussian( Q1_new, Q1_center, qq1, fact_q1, iorder_q, expo3, expo4 &
, K_power, L_power, K_center, L_center, dim1 )
q1_inv = 1.d0 / qq1
call get_cxcycz_j2( dim1, cx, cy, cz &
, P1_center, P1_new, pp1, fact_p1, p1_inv, iorder_p &
, Q1_center, Q1_new, qq1, fact_q1, q1_inv, iorder_q )
j1b_gauss_2e_j2_schwartz = j1b_gauss_2e_j2_schwartz + coef4 * ( cx + cy + cz )
enddo ! s
enddo ! r
enddo ! q
enddo ! p
deallocate( schwartz_kl )
return
end function j1b_gauss_2e_j2_schwartz
! ---
subroutine get_cxcycz_j2( dim1, cx, cy, cz &
, P1_center, P1_new, pp1, fact_p1, p1_inv, iorder_p &
, Q1_center, Q1_new, qq1, fact_q1, q1_inv, iorder_q )
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: dim1
integer, intent(in) :: iorder_p(3), iorder_q(3)
double precision, intent(in) :: P1_new(0:max_dim,3), P1_center(3), fact_p1, pp1, p1_inv
double precision, intent(in) :: Q1_new(0:max_dim,3), Q1_center(3), fact_q1, qq1, q1_inv
double precision, intent(out) :: cx, cy, cz
integer :: ii
integer :: shift_P(3), shift_Q(3)
double precision :: coefii, expoii, factii, Centerii(3)
double precision :: P2_new(0:max_dim,3), P2_center(3), fact_p2, pp2, p2_inv
double precision :: Q2_new(0:max_dim,3), Q2_center(3), fact_q2, qq2, q2_inv
double precision :: ff, gg
double precision :: general_primitive_integral_erf_shifted
double precision :: general_primitive_integral_coul_shifted
PROVIDE j1b_pen j1b_coeff
cx = 0.d0
cy = 0.d0
cz = 0.d0
do ii = 1, nucl_num
expoii = j1b_pen (ii)
coefii = j1b_coeff(ii)
Centerii(1:3) = nucl_coord(ii, 1:3)
call gaussian_product(pp1, P1_center, expoii, Centerii, factii, pp2, P2_center)
fact_p2 = fact_p1 * factii
p2_inv = 1.d0 / pp2
call pol_modif_center( P1_center, P2_center, iorder_p, P1_new, P2_new )
call gaussian_product(qq1, Q1_center, expoii, Centerii, factii, qq2, Q2_center)
fact_q2 = fact_q1 * factii
q2_inv = 1.d0 / qq2
call pol_modif_center( Q1_center, Q2_center, iorder_q, Q1_new, Q2_new )
! ----------------------------------------------------------------------------------------------------
! [ (1-erf(mu r12)) / r12 ] \sum_A a_A c_A [ (r1-RA)^2 exp(-aA r1A^2)
! ----------------------------------------------------------------------------------------------------
shift_Q = (/ 0, 0, 0 /)
! x term:
ff = P2_center(1) - Centerii(1)
shift_P = (/ 2, 0, 0 /)
cx = cx + expoii * coefii * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
cx = cx - expoii * coefii * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_P = (/ 1, 0, 0 /)
cx = cx + expoii * coefii * 2.d0 * ff * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
cx = cx - expoii * coefii * 2.d0 * ff * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_P = (/ 0, 0, 0 /)
cx = cx + expoii * coefii * ff * ff * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
cx = cx - expoii * coefii * ff * ff * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
! y term:
ff = P2_center(2) - Centerii(2)
shift_P = (/ 0, 2, 0 /)
cy = cy + expoii * coefii * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
cy = cy - expoii * coefii * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_P = (/ 0, 1, 0 /)
cy = cy + expoii * coefii * 2.d0 * ff * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
cy = cy - expoii * coefii * 2.d0 * ff * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_P = (/ 0, 0, 0 /)
cy = cy + expoii * coefii * ff * ff * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
cy = cy - expoii * coefii * ff * ff * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
! z term:
ff = P2_center(3) - Centerii(3)
shift_P = (/ 0, 0, 2 /)
cz = cz + expoii * coefii * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
cz = cz - expoii * coefii * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_P = (/ 0, 0, 1 /)
cz = cz + expoii * coefii * 2.d0 * ff * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
cz = cz - expoii * coefii * 2.d0 * ff * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_P = (/ 0, 0, 0 /)
cz = cz + expoii * coefii * ff * ff * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
cz = cz - expoii * coefii * ff * ff * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! [ (1-erf(mu r12)) / r12 ] \sum_A a_A c_A [ (r2-RA)^2 exp(-aA r2A^2)
! ----------------------------------------------------------------------------------------------------
shift_P = (/ 0, 0, 0 /)
! x term:
ff = Q2_center(1) - Centerii(1)
shift_Q = (/ 2, 0, 0 /)
cx = cx + expoii * coefii * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
cx = cx - expoii * coefii * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_Q = (/ 1, 0, 0 /)
cx = cx + expoii * coefii * 2.d0 * ff * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
cx = cx - expoii * coefii * 2.d0 * ff * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_Q = (/ 0, 0, 0 /)
cx = cx + expoii * coefii * ff * ff * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
cx = cx - expoii * coefii * ff * ff * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
! y term:
ff = Q2_center(2) - Centerii(2)
shift_Q = (/ 0, 2, 0 /)
cy = cy + expoii * coefii * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
cy = cy - expoii * coefii * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_Q = (/ 0, 1, 0 /)
cy = cy + expoii * coefii * 2.d0 * ff * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
cy = cy - expoii * coefii * 2.d0 * ff * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_Q = (/ 0, 0, 0 /)
cy = cy + expoii * coefii * ff * ff * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
cy = cy - expoii * coefii * ff * ff * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
! z term:
ff = Q2_center(3) - Centerii(3)
shift_Q = (/ 0, 0, 2 /)
cz = cz + expoii * coefii * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
cz = cz - expoii * coefii * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_Q = (/ 0, 0, 1 /)
cz = cz + expoii * coefii * 2.d0 * ff * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
cz = cz - expoii * coefii * 2.d0 * ff * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_Q = (/ 0, 0, 0 /)
cz = cz + expoii * coefii * ff * ff * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
cz = cz - expoii * coefii * ff * ff * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! - [ (1-erf(mu r12)) / r12 ] \sum_A a_A c_A [ (r1-RA) \cdot (r2-RA) exp(-aA r1A^2) ]
! ----------------------------------------------------------------------------------------------------
! x term:
ff = P2_center(1) - Centerii(1)
gg = Q1_center(1) - Centerii(1)
shift_p = (/ 1, 0, 0 /)
shift_Q = (/ 1, 0, 0 /)
cx = cx - expoii * coefii * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
cx = cx + expoii * coefii * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 1, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cx = cx - expoii * coefii * gg * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
cx = cx + expoii * coefii * gg * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 1, 0, 0 /)
cx = cx - expoii * coefii * ff * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
cx = cx + expoii * coefii * ff * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cx = cx - expoii * coefii * ff * gg * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
cx = cx + expoii * coefii * ff * gg * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
! y term:
ff = P2_center(2) - Centerii(2)
gg = Q1_center(2) - Centerii(2)
shift_p = (/ 0, 1, 0 /)
shift_Q = (/ 0, 1, 0 /)
cy = cy - expoii * coefii * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
cy = cy + expoii * coefii * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 1, 0 /)
shift_Q = (/ 0, 0, 0 /)
cy = cy - expoii * coefii * gg * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
cy = cy + expoii * coefii * gg * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 1, 0 /)
cy = cy - expoii * coefii * ff * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
cy = cy + expoii * coefii * ff * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cy = cy - expoii * coefii * ff * gg * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
cy = cy + expoii * coefii * ff * gg * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
! z term:
ff = P2_center(3) - Centerii(3)
gg = Q1_center(3) - Centerii(3)
shift_p = (/ 0, 0, 1 /)
shift_Q = (/ 0, 0, 1 /)
cz = cz - expoii * coefii * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
cz = cz + expoii * coefii * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 1 /)
shift_Q = (/ 0, 0, 0 /)
cz = cz - expoii * coefii * gg * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
cz = cz + expoii * coefii * gg * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 1 /)
cz = cz - expoii * coefii * ff * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
cz = cz + expoii * coefii * ff * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cz = cz - expoii * coefii * ff * gg * general_primitive_integral_coul_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
cz = cz + expoii * coefii * ff * gg * general_primitive_integral_erf_shifted( dim1 &
, P2_new, P2_center, fact_p2, pp2, p2_inv, iorder_p, shift_P &
, Q1_new, Q1_center, fact_q1, qq1, q1_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
! ----------------------------------------------------------------------------------------------------
! - [ (1-erf(mu r12)) / r12 ] \sum_A a_A c_A [ (r1-RA) \cdot (r2-RA) exp(-aA r2A^2) ]
! ----------------------------------------------------------------------------------------------------
! x term:
ff = P1_center(1) - Centerii(1)
gg = Q2_center(1) - Centerii(1)
shift_p = (/ 1, 0, 0 /)
shift_Q = (/ 1, 0, 0 /)
cx = cx - expoii * coefii * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
cx = cx + expoii * coefii * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 1, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cx = cx - expoii * coefii * gg * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
cx = cx + expoii * coefii * gg * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 1, 0, 0 /)
cx = cx - expoii * coefii * ff * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
cx = cx + expoii * coefii * ff * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cx = cx - expoii * coefii * ff * gg * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
cx = cx + expoii * coefii * ff * gg * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
! y term:
ff = P1_center(2) - Centerii(2)
gg = Q2_center(2) - Centerii(2)
shift_p = (/ 0, 1, 0 /)
shift_Q = (/ 0, 1, 0 /)
cy = cy - expoii * coefii * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
cy = cy + expoii * coefii * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 1, 0 /)
shift_Q = (/ 0, 0, 0 /)
cy = cy - expoii * coefii * gg * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
cy = cy + expoii * coefii * gg * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 1, 0 /)
cy = cy - expoii * coefii * ff * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
cy = cy + expoii * coefii * ff * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cy = cy - expoii * coefii * ff * gg * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
cy = cy + expoii * coefii * ff * gg * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
! z term:
ff = P1_center(3) - Centerii(3)
gg = Q2_center(3) - Centerii(3)
shift_p = (/ 0, 0, 1 /)
shift_Q = (/ 0, 0, 1 /)
cz = cz - expoii * coefii * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
cz = cz + expoii * coefii * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 1 /)
shift_Q = (/ 0, 0, 0 /)
cz = cz - expoii * coefii * gg * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
cz = cz + expoii * coefii * gg * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 1 /)
cz = cz - expoii * coefii * ff * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
cz = cz + expoii * coefii * ff * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
shift_p = (/ 0, 0, 0 /)
shift_Q = (/ 0, 0, 0 /)
cz = cz - expoii * coefii * ff * gg * general_primitive_integral_coul_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
cz = cz + expoii * coefii * ff * gg * general_primitive_integral_erf_shifted( dim1 &
, P1_new, P1_center, fact_p1, pp1, p1_inv, iorder_p, shift_P &
, Q2_new, Q2_center, fact_q2, qq2, q2_inv, iorder_q, shift_Q )
! ----------------------------------------------------------------------------------------------------
enddo
return
end subroutine get_cxcycz_j2
! ---

364
src/ao_tc_eff_map/useful_sub.irp.f Normal file
View File

@ -0,0 +1,364 @@
! ---
!______________________________________________________________________________________________________________________
!______________________________________________________________________________________________________________________
double precision function general_primitive_integral_coul_shifted( dim &
, P_new, P_center, fact_p, p, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, q, q_inv, iorder_q, shift_Q )
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: dim
integer, intent(in) :: iorder_p(3), shift_P(3)
integer, intent(in) :: iorder_q(3), shift_Q(3)
double precision, intent(in) :: P_new(0:max_dim,3), P_center(3), fact_p, p, p_inv
double precision, intent(in) :: Q_new(0:max_dim,3), Q_center(3), fact_q, q, q_inv
integer :: n_Ix, n_Iy, n_Iz, nx, ny, nz
integer :: ix, iy, iz, jx, jy, jz, i
integer :: n_pt_tmp, n_pt_out, iorder
integer :: ii, jj
double precision :: rho, dist
double precision :: dx(0:max_dim), Ix_pol(0:max_dim)
double precision :: dy(0:max_dim), Iy_pol(0:max_dim)
double precision :: dz(0:max_dim), Iz_pol(0:max_dim)
double precision :: a, b, c, d, e, f, accu, pq, const
double precision :: pq_inv, p10_1, p10_2, p01_1, p01_2, pq_inv_2
double precision :: d1(0:max_dim), d_poly(0:max_dim)
double precision :: p_plus_q
double precision :: rint_sum
general_primitive_integral_coul_shifted = 0.d0
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: dx, Ix_pol, dy, Iy_pol, dz, Iz_pol
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: d1, d_poly
! Gaussian Product
! ----------------
p_plus_q = (p+q)
pq = p_inv * 0.5d0 * q_inv
pq_inv = 0.5d0 / p_plus_q
p10_1 = q * pq ! 1/(2p)
p01_1 = p * pq ! 1/(2q)
pq_inv_2 = pq_inv + pq_inv
p10_2 = pq_inv_2 * p10_1 * q ! 0.5d0 * q / (pq + p*p)
p01_2 = pq_inv_2 * p01_1 * p ! 0.5d0 * p / (q*q + pq)
accu = 0.d0
iorder = iorder_p(1) + iorder_q(1) + iorder_p(1) + iorder_q(1)
iorder = iorder + shift_P(1) + shift_Q(1)
iorder = iorder + shift_P(1) + shift_Q(1)
!DIR$ VECTOR ALIGNED
do ix = 0, iorder
Ix_pol(ix) = 0.d0
enddo
n_Ix = 0
do ix = 0, iorder_p(1)
ii = ix + shift_P(1)
a = P_new(ix,1)
if(abs(a) < thresh) cycle
do jx = 0, iorder_q(1)
jj = jx + shift_Q(1)
d = a * Q_new(jx,1)
if(abs(d) < thresh) cycle
!DEC$ FORCEINLINE
call give_polynom_mult_center_x( P_center(1), Q_center(1), ii, jj &
, p, q, iorder, pq_inv, pq_inv_2, p10_1, p01_1, p10_2, p01_2, dx, nx )
!DEC$ FORCEINLINE
call add_poly_multiply(dx, nx, d, Ix_pol, n_Ix)
enddo
enddo
if(n_Ix == -1) then
return
endif
iorder = iorder_p(2) + iorder_q(2) + iorder_p(2) + iorder_q(2)
iorder = iorder + shift_P(2) + shift_Q(2)
iorder = iorder + shift_P(2) + shift_Q(2)
!DIR$ VECTOR ALIGNED
do ix = 0, iorder
Iy_pol(ix) = 0.d0
enddo
n_Iy = 0
do iy = 0, iorder_p(2)
if(abs(P_new(iy,2)) > thresh) then
ii = iy + shift_P(2)
b = P_new(iy,2)
do jy = 0, iorder_q(2)
jj = jy + shift_Q(2)
e = b * Q_new(jy,2)
if(abs(e) < thresh) cycle
!DEC$ FORCEINLINE
call give_polynom_mult_center_x( P_center(2), Q_center(2), ii, jj &
, p, q, iorder, pq_inv, pq_inv_2, p10_1, p01_1, p10_2, p01_2, dy, ny )
!DEC$ FORCEINLINE
call add_poly_multiply(dy, ny, e, Iy_pol, n_Iy)
enddo
endif
enddo
if(n_Iy == -1) then
return
endif
iorder = iorder_p(3) + iorder_q(3) + iorder_p(3) + iorder_q(3)
iorder = iorder + shift_P(3) + shift_Q(3)
iorder = iorder + shift_P(3) + shift_Q(3)
do ix = 0, iorder
Iz_pol(ix) = 0.d0
enddo
n_Iz = 0
do iz = 0, iorder_p(3)
if( abs(P_new(iz,3)) > thresh ) then
ii = iz + shift_P(3)
c = P_new(iz,3)
do jz = 0, iorder_q(3)
jj = jz + shift_Q(3)
f = c * Q_new(jz,3)
if(abs(f) < thresh) cycle
!DEC$ FORCEINLINE
call give_polynom_mult_center_x( P_center(3), Q_center(3), ii, jj &
, p, q, iorder, pq_inv, pq_inv_2, p10_1, p01_1, p10_2, p01_2, dz, nz )
!DEC$ FORCEINLINE
call add_poly_multiply(dz, nz, f, Iz_pol, n_Iz)
enddo
endif
enddo
if(n_Iz == -1) then
return
endif
rho = p * q * pq_inv_2
dist = (P_center(1) - Q_center(1)) * (P_center(1) - Q_center(1)) &
+ (P_center(2) - Q_center(2)) * (P_center(2) - Q_center(2)) &
+ (P_center(3) - Q_center(3)) * (P_center(3) - Q_center(3))
const = dist*rho
n_pt_tmp = n_Ix + n_Iy
do i = 0, n_pt_tmp
d_poly(i) = 0.d0
enddo
!DEC$ FORCEINLINE
call multiply_poly(Ix_pol, n_Ix, Iy_pol, n_Iy, d_poly, n_pt_tmp)
if(n_pt_tmp == -1) then
return
endif
n_pt_out = n_pt_tmp + n_Iz
do i = 0, n_pt_out
d1(i) = 0.d0
enddo
!DEC$ FORCEINLINE
call multiply_poly(d_poly, n_pt_tmp, Iz_pol, n_Iz, d1, n_pt_out)
accu = accu + rint_sum(n_pt_out, const, d1)
general_primitive_integral_coul_shifted = fact_p * fact_q * accu * pi_5_2 * p_inv * q_inv / dsqrt(p_plus_q)
return
end function general_primitive_integral_coul_shifted
!______________________________________________________________________________________________________________________
!______________________________________________________________________________________________________________________
!______________________________________________________________________________________________________________________
!______________________________________________________________________________________________________________________
double precision function general_primitive_integral_erf_shifted( dim &
, P_new, P_center, fact_p, p, p_inv, iorder_p, shift_P &
, Q_new, Q_center, fact_q, q, q_inv, iorder_q, shift_Q )
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: dim
integer, intent(in) :: iorder_p(3), shift_P(3)
integer, intent(in) :: iorder_q(3), shift_Q(3)
double precision, intent(in) :: P_new(0:max_dim,3), P_center(3), fact_p, p, p_inv
double precision, intent(in) :: Q_new(0:max_dim,3), Q_center(3), fact_q, q, q_inv
integer :: n_Ix, n_Iy, n_Iz, nx, ny, nz
integer :: ix, iy, iz, jx, jy, jz, i
integer :: n_pt_tmp, n_pt_out, iorder
integer :: ii, jj
double precision :: rho, dist
double precision :: dx(0:max_dim), Ix_pol(0:max_dim)
double precision :: dy(0:max_dim), Iy_pol(0:max_dim)
double precision :: dz(0:max_dim), Iz_pol(0:max_dim)
double precision :: a, b, c, d, e, f, accu, pq, const
double precision :: pq_inv, p10_1, p10_2, p01_1, p01_2, pq_inv_2
double precision :: d1(0:max_dim), d_poly(0:max_dim)
double precision :: p_plus_q
double precision :: rint_sum
general_primitive_integral_erf_shifted = 0.d0
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: dx, Ix_pol, dy, Iy_pol, dz, Iz_pol
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: d1, d_poly
! Gaussian Product
! ----------------
p_plus_q = (p+q) * ( (p*q)/(p+q) + mu_erf*mu_erf ) / (mu_erf*mu_erf)
pq = p_inv * 0.5d0 * q_inv
pq_inv = 0.5d0 / p_plus_q
p10_1 = q * pq ! 1/(2p)
p01_1 = p * pq ! 1/(2q)
pq_inv_2 = pq_inv + pq_inv
p10_2 = pq_inv_2 * p10_1 * q ! 0.5d0 * q / (pq + p*p)
p01_2 = pq_inv_2 * p01_1 * p ! 0.5d0 * p / (q*q + pq)
accu = 0.d0
iorder = iorder_p(1) + iorder_q(1) + iorder_p(1) + iorder_q(1)
iorder = iorder + shift_P(1) + shift_Q(1)
iorder = iorder + shift_P(1) + shift_Q(1)
!DIR$ VECTOR ALIGNED
do ix = 0, iorder
Ix_pol(ix) = 0.d0
enddo
n_Ix = 0
do ix = 0, iorder_p(1)
ii = ix + shift_P(1)
a = P_new(ix,1)
if(abs(a) < thresh) cycle
do jx = 0, iorder_q(1)
jj = jx + shift_Q(1)
d = a * Q_new(jx,1)
if(abs(d) < thresh) cycle
!DEC$ FORCEINLINE
call give_polynom_mult_center_x( P_center(1), Q_center(1), ii, jj &
, p, q, iorder, pq_inv, pq_inv_2, p10_1, p01_1, p10_2, p01_2, dx, nx )
!DEC$ FORCEINLINE
call add_poly_multiply(dx, nx, d, Ix_pol, n_Ix)
enddo
enddo
if(n_Ix == -1) then
return
endif
iorder = iorder_p(2) + iorder_q(2) + iorder_p(2) + iorder_q(2)
iorder = iorder + shift_P(2) + shift_Q(2)
iorder = iorder + shift_P(2) + shift_Q(2)
!DIR$ VECTOR ALIGNED
do ix = 0, iorder
Iy_pol(ix) = 0.d0
enddo
n_Iy = 0
do iy = 0, iorder_p(2)
if(abs(P_new(iy,2)) > thresh) then
ii = iy + shift_P(2)
b = P_new(iy,2)
do jy = 0, iorder_q(2)
jj = jy + shift_Q(2)
e = b * Q_new(jy,2)
if(abs(e) < thresh) cycle
!DEC$ FORCEINLINE
call give_polynom_mult_center_x( P_center(2), Q_center(2), ii, jj &
, p, q, iorder, pq_inv, pq_inv_2, p10_1, p01_1, p10_2, p01_2, dy, ny )
!DEC$ FORCEINLINE
call add_poly_multiply(dy, ny, e, Iy_pol, n_Iy)
enddo
endif
enddo
if(n_Iy == -1) then
return
endif
iorder = iorder_p(3) + iorder_q(3) + iorder_p(3) + iorder_q(3)
iorder = iorder + shift_P(3) + shift_Q(3)
iorder = iorder + shift_P(3) + shift_Q(3)
do ix = 0, iorder
Iz_pol(ix) = 0.d0
enddo
n_Iz = 0
do iz = 0, iorder_p(3)
if( abs(P_new(iz,3)) > thresh ) then
ii = iz + shift_P(3)
c = P_new(iz,3)
do jz = 0, iorder_q(3)
jj = jz + shift_Q(3)
f = c * Q_new(jz,3)
if(abs(f) < thresh) cycle
!DEC$ FORCEINLINE
call give_polynom_mult_center_x( P_center(3), Q_center(3), ii, jj &
, p, q, iorder, pq_inv, pq_inv_2, p10_1, p01_1, p10_2, p01_2, dz, nz )
!DEC$ FORCEINLINE
call add_poly_multiply(dz, nz, f, Iz_pol, n_Iz)
enddo
endif
enddo
if(n_Iz == -1) then
return
endif
rho = p * q * pq_inv_2
dist = (P_center(1) - Q_center(1)) * (P_center(1) - Q_center(1)) &
+ (P_center(2) - Q_center(2)) * (P_center(2) - Q_center(2)) &
+ (P_center(3) - Q_center(3)) * (P_center(3) - Q_center(3))
const = dist*rho
n_pt_tmp = n_Ix + n_Iy
do i = 0, n_pt_tmp
d_poly(i) = 0.d0
enddo
!DEC$ FORCEINLINE
call multiply_poly(Ix_pol, n_Ix, Iy_pol, n_Iy, d_poly, n_pt_tmp)
if(n_pt_tmp == -1) then
return
endif
n_pt_out = n_pt_tmp + n_Iz
do i = 0, n_pt_out
d1(i) = 0.d0
enddo
!DEC$ FORCEINLINE
call multiply_poly(d_poly, n_pt_tmp, Iz_pol, n_Iz, d1, n_pt_out)
accu = accu + rint_sum(n_pt_out, const, d1)
general_primitive_integral_erf_shifted = fact_p * fact_q * accu * pi_5_2 * p_inv * q_inv / dsqrt(p_plus_q)
return
end function general_primitive_integral_erf_shifted
!______________________________________________________________________________________________________________________
!______________________________________________________________________________________________________________________

4
src/bi_ort_ints/one_e_bi_ort.irp.f
View File

@ -8,9 +8,9 @@ BEGIN_PROVIDER [double precision, ao_one_e_integrals_tc_tot, (ao_num,ao_num)]
ao_one_e_integrals_tc_tot = ao_one_e_integrals
provide j1b_gauss
provide j1b_type
if(j1b_gauss .eq. 1) then
if(j1b_type .ne. 0) then
do i = 1, ao_num
do j = 1, ao_num