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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into QuantumPackage-dev-stable-tc-scf

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This commit is contained in:
AbdAmmar 2023-04-01 13:26:54 +02:00
commit 26da365110
27 changed files with 537 additions and 445 deletions
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52
.travis.yml
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@ -1,52 +0,0 @@
#sudo: true
#before_script:
# - sudo apt-get update -q
# - sudo apt-get remove curl
# - sudo apt-get remove zlib1g-dev
# - sudo apt-get install autoconf
# - sudo rm /usr/local/bin/bats
os: linux
dist: bionic
sudo: false
compiler: gfortran
addons:
apt:
packages:
- gfortran
- gcc
- libatlas-base-dev
# - liblapack-dev
# - libblas-dev
- wget
env:
- OPAMROOT=$HOME/.opam
cache:
directories:
- $HOME/.opam/
- $HOME/cache
language: python
python:
- "3.7"
stages:
- configuration
- compilation
- testing
jobs:
include:
- stage: configuration
script: travis/configuration.sh
- stage: compilation
script: travis/compilation.sh
- stage: testing
script: travis/testing.sh

18
RELEASE_NOTES.org
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@ -9,15 +9,23 @@
- Configure adapted for ARM
- Added many types of integrals
- Accelerated four-index transformation
*** TODO: take from dev
- [ ] Added GTOs with complex exponent
- Updated version of f77-zmq
- Added transcorrelated SCF
- Added transcorrelated CIPSI
- Added CCSD and CCSD(T)
- Added MO localization
- Changed coupling parameters for ROHF
- General Davidson algorithm
- Accelerated restore_symmetry
- Point charges in the Hamiltonian
- Removed cryptokit dependency in OCaml
- Using now standard convention in RDM
- Added molecular properties
- [ ] Added GTOs with complex exponent
*** TODO: take from dev
- Updated version of f77-zmq
- Started to introduce shells in AOs
- Added ECMD UEG functional
- General Davidson algorithm
* Version 2.2

43
scripts/Hn.py Normal file
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@ -0,0 +1,43 @@
#!/usr/bin/env python
import sys
from math import *
arg = sys.argv
#f = open('data_dft','r')
n = int(sys.argv[1])
r = float(sys.argv[2])
f = open('H'+str(n)+'_'+str(r)+'.xyz','w')
string=str(n)+"\n"
f.write(string)
string="\n"
f.write(string)
for i in range(n):
x = r * cos(2.* i* pi/n)
y = r * sin(2.* i* pi/n)
z = 0.
string="H "+str(x)+" "+str(y)+" "+str(z)+"\n"
f.write(string)
#lines = f.readlines()
#cipsi_dft= []
#
#dissoc = []
#dissoc.append(float(-76.0179223470363))
#dissoc.append(float(-76.0592367866993))
#dissoc.append(float(-76.0678739715659))
#delta_e = []
#
#for line in lines:
# data = line.split()
# if(len(data)>0):
# dft=float(data[1])
# fci=float(data[2])
# e=fci+dft
# cipsi_dft.append(e)
#
#print(*cipsi_dft,sep=" & ")
#
#for i in 0,1,2:
# delta_e.append(1000.*(dissoc[i] - cipsi_dft[i]))
#
#print(*delta_e,sep=" & ")
#

6
scripts/ezfio_interface/ezfio_generate_provider.py
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@ -52,7 +52,7 @@ BEGIN_PROVIDER [ %(type)s, %(name)s %(size)s ]
%(test_null_size)s
call ezfio_has_%(ezfio_dir)s_%(ezfio_name)s(has)
if (has) then
write(6,'(A)') '.. >>>>> [ IO READ: %(name)s ] <<<<< ..'
! write(6,'(A)') '.. >>>>> [ IO READ: %(name)s ] <<<<< ..'
call ezfio_get_%(ezfio_dir)s_%(ezfio_name)s(%(name)s)
else
print *, '%(ezfio_dir)s/%(ezfio_name)s not found in EZFIO file'
@ -117,7 +117,7 @@ END_PROVIDER
output = self.output
name = self.name
l_write = ["",
" call write_time(%(output)s)",
"! call write_time(%(output)s)",
""]
self.write = "\n".join(l_write) % locals()
@ -129,7 +129,7 @@ END_PROVIDER
write = self.write_correspondance[self.type]
l_write = ["",
" call write_time(%(output)s)",
"! call write_time(%(output)s)",
" call %(write)s(%(output)s, %(name)s, &",
" '%(name)s')",
""]

7
scripts/get_fci_conv.sh Executable file
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@ -0,0 +1,7 @@
file=$1
grep "N_det =" $1 | cut -d "=" -f 2 > N_det_tmp
grep "E =" $file | cut -d "=" -f 2 > E_tmp
grep "E+PT2 =" $file | cut -d "=" -f 2 | cut -d "+" -f 1 > E+PT2_tmp
grep "E+rPT2 =" $file | cut -d "=" -f 2 | cut -d "+" -f 1 > E+rPT2_tmp
paste N_det_tmp E_tmp E+PT2_tmp E+rPT2_tmp | column -s ' ' -t > $file.conv_fci
rm N_det_tmp E_tmp E+PT2_tmp E+rPT2_tmp

2
scripts/get_fci_tc_conv.sh Executable file
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@ -0,0 +1,2 @@
file=$1
grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc

54
scripts/qp_extract_cipsi_data.py Executable file
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@ -0,0 +1,54 @@
#!/usr/bin/env python3
import re
import sys
# Read output file
with open(sys.argv[1], 'r') as file:
output = file.read()
def extract_data(output):
lines = output.split("\n")
data = []
n_det = None
e = None
pt2 = None
err_pt2 = None
rpt2 = None
err_rpt2 = None
e_ex = None
reading = False
for iline, line in enumerate(lines):
if not reading and line.startswith(" N_det "):
n_det = int(re.search(r"N_det\s+=\s+(\d+)", line).group(1))
reading = True
if reading:
if line.startswith(" E "):
e = float(re.search(r"E\s+=\s+(-?\d+\.\d+)", line).group(1))
elif line.startswith(" PT2 "):
pt2 = float(re.search(r"PT2\s+=\s+(-?\d+\.\d+E?.\d*)", line).group(1))
err_pt2 = float(re.search(r"\+/-\s+(-?\d+\.\d+E?.\d*)", line).group(1))
elif line.startswith(" rPT2 "):
rpt2 = float(re.search(r"rPT2\s+=\s+(-?\d+\.\d+E?.\d*)", line).group(1))
err_rpt2 = float(re.search(r"\+/-\s+(-?\d+\.\d+E?.\d*)", line).group(1))
elif "minimum PT2 Extrapolated energy" in line:
e_ex_line = lines[iline+2]
e_ex = float(e_ex_line.split()[1])
reading = False
data.append((n_det, e, pt2, err_pt2, rpt2, err_rpt2, e_ex))
n_det = e = pt2 = err_pt2 = rpt2 = err_rpt2 = e_ex = None
return data
data = extract_data(output)
for item in data:
print(" ".join(str(x) for x in item))

33
scripts/script_fci_tc.sh Executable file
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@ -0,0 +1,33 @@
source ~/qp2/quantum_package.rc
alpha=1.8
input=O
basis=cc-pvdz
mult=3
output=${input}_${basis}_al_${alpha}
qp create_ezfio -b ${basis} ${input}.xyz -m $mult
qp run scf
qp set perturbation pt2_max 0.0001
qp set_frozen_core
########## FCI CALCULATION FOR REFERENCE
qp run fci | tee ${EZFIO_FILE}.fci.out
qp run sort_wf
mv ${EZFIO_FILE}.wf_sorted ${EZFIO_FILE}_fci.wf_sorted
########### TC SCF CALCULATION
qp reset -d
qp set ao_two_e_erf_ints mu_erf 0.87
qp set tc_keywords j1b_type 3
qp set tc_keywords j1b_pen "[${alpha}]"
qp set tc_keywords bi_ortho True
qp set tc_keywords test_cycle_tc True
qp set tc_keywords write_tc_integ True
qp set tc_keywords read_tc_integ False
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
qp set tc_keywords write_tc_integ False
qp set tc_keywords read_tc_integ True
############ TC-FCI CALCULATION
qp run fci_tc_bi_ortho | tee ${EZFIO_FILE}.fci_tc_bi_ortho.out
grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" ${EZFIO_FILE}.fci_tc_bi_ortho.out | cut -d "=" -f 2 > data_al_$alpha
qp run sort_wf
mv ${EZFIO_FILE}.wf_sorted ${EZFIO_FILE}_tc_fci.wf_sorted

48
src/ao_many_one_e_ints/grad2_jmu_manu.irp.f
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@ -38,7 +38,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
!$OMP List_comb_thr_b3_cent, int2_grad1u2_grad2u2_j1b2_test, ao_abs_comb_b3_j1b, &
!$OMP ao_overlap_abs,sq_pi_3_2)
!$OMP ao_overlap_abs,sq_pi_3_2,thrsh_cycle_tc)
!$OMP DO SCHEDULE(dynamic)
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
@ -46,7 +46,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
if(ao_overlap_abs(j,i) .lt. 1.d-12) then
if(ao_overlap_abs(j,i) .lt. thrsh_cycle_tc) then
cycle
endif
@ -58,7 +58,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_1_erf_x_2(i_fit)
coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit)
if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.1.d-10)cycle
! if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
int_gauss = overlap_gauss_r12_ao(r, expo_fit, i, j)
int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) += coef_fit * int_gauss
enddo
@ -81,8 +81,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
!DIR$ FORCEINLINE
call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit) * coef
! if(dabs(coef_fit*factor_ij_1s*int_j1b).lt.1.d-10)cycle ! old version
if(dabs(coef_fit*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.1.d-10)cycle
! if(dabs(coef_fit*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
! call overlap_gauss_r12_ao_with1s_v(B_center, beta, final_grid_points_transp, &
! expo_fit, i, j, int_fit_v, n_points_final_grid)
int_gauss = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
@ -145,14 +144,14 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
!$OMP List_comb_thr_b3_cent, big_array,&
!$OMP ao_abs_comb_b3_j1b,ao_overlap_abs)
!$OMP ao_abs_comb_b3_j1b,ao_overlap_abs,thrsh_cycle_tc)
!
allocate(int_fit_v(n_points_final_grid))
!$OMP DO SCHEDULE(dynamic)
do i = 1, ao_num
do j = i, ao_num
if(ao_overlap_abs(j,i) .lt. 1.d-12) then
if(ao_overlap_abs(j,i) .lt. thrsh_cycle_tc) then
cycle
endif
@ -161,7 +160,6 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
! if(dabs(coef)*dabs(int_j1b).lt.1.d-15)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@ -243,7 +241,7 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo,sq_pi_3_2, &
!$OMP List_comb_thr_b3_cent, int2_u2_j1b2_test,ao_abs_comb_b3_j1b)
!$OMP List_comb_thr_b3_cent, int2_u2_j1b2_test,ao_abs_comb_b3_j1b,thrsh_cycle_tc)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
@ -260,11 +258,11 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
! --- --- ---
int_j1b = ao_abs_comb_b3_j1b(1,j,i)
if(dabs(int_j1b).lt.1.d-10) cycle
if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_x_2(i_fit)
coef_fit = coef_gauss_j_mu_x_2(i_fit)
if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.1.d-10)cycle
! if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += coef_fit * int_fit
enddo
@ -278,7 +276,7 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@ -288,8 +286,7 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
coef_fit = coef_gauss_j_mu_x_2(i_fit)
!DIR$ FORCEINLINE
call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
! if(dabs(coef_fit*coef*factor_ij_1s*int_j1b).lt.1.d-10)cycle ! old version
if(dabs(coef_fit*coef*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.1.d-10)cycle
! if(dabs(coef_fit*coef*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit
enddo
@ -350,7 +347,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_x_j1b2_test,ao_abs_comb_b3_j1b,sq_pi_3_2)
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_x_j1b2_test,ao_abs_comb_b3_j1b,sq_pi_3_2,thrsh_cycle_tc)
!$OMP DO
do ipoint = 1, n_points_final_grid
@ -369,7 +366,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@ -392,8 +389,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist
coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
sq_alpha = alpha_1s_inv * dsqrt(alpha_1s_inv)
! if(dabs(coef_tmp*int_j1b) .lt. 1d-10) cycle ! old version
if(dabs(coef_tmp*int_j1b*sq_pi_3_2*sq_alpha) .lt. 1d-10) cycle
! if(dabs(coef_tmp*int_j1b*sq_pi_3_2*sq_alpha) .lt. thrsh_cycle_tc) cycle
call NAI_pol_x_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r, int_fit)
@ -470,13 +466,13 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
!$OMP ao_prod_dist_grid, ao_prod_sigma, ao_overlap_abs_grid,ao_prod_center,dsqpi_3_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, ao_abs_comb_b3_j1b, &
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_j1b2_test)
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_j1b2_test,thrsh_cycle_tc)
!$OMP DO
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-10) cycle
if(dabs(ao_overlap_abs_grid(j,i)).lt.thrsh_cycle_tc) cycle
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
@ -489,10 +485,10 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
! --- --- ---
int_j1b = ao_abs_comb_b3_j1b(1,j,i)
if(dabs(int_j1b).lt.1.d-10) cycle
! if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_1_erf(i_fit)
if(dabs(int_j1b)*dsqpi_3_2*expo_fit**(-1.5d0).lt.1.d-15) cycle
! if(dabs(int_j1b)*dsqpi_3_2*expo_fit**(-1.5d0).lt.thrsh_cycle_tc) cycle
coef_fit = coef_gauss_j_mu_1_erf(i_fit)
int_fit = NAI_pol_mult_erf_ao_with1s(i, j, expo_fit, r, 1.d+9, r)
tmp += coef_fit * int_fit
@ -507,7 +503,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@ -517,7 +513,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_1_erf(i_fit)
call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
if(factor_ij_1s*dabs(coef*int_j1b)*dsqpi_3_2*beta_ij**(-1.5d0).lt.1.d-15)cycle
! if(factor_ij_1s*dabs(coef*int_j1b)*dsqpi_3_2*beta_ij**(-1.5d0).lt.thrsh_cycle_tc)cycle
coef_fit = coef_gauss_j_mu_1_erf(i_fit)
alpha_1s = beta + expo_fit
@ -527,9 +523,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
centr_1s(3) = alpha_1s_inv * (beta * B_center(3) + expo_fit * r(3))
expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist
if(expo_coef_1s .gt. 20.d0) cycle
! if(expo_coef_1s .gt. 20.d0) cycle
coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
if(dabs(coef_tmp) .lt. 1d-08) cycle
! if(dabs(coef_tmp) .lt. 1d-08) cycle
int_fit = NAI_pol_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r)

46
src/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f
View File

@ -31,7 +31,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num,
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b2_size, final_grid_points, &
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo, List_comb_thr_b2_cent,ao_abs_comb_b2_j1b, &
!$OMP v_ij_erf_rk_cst_mu_j1b_test, mu_erf, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2)
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,thrsh_cycle_tc)
!$OMP DO
!do ipoint = 1, 10
do ipoint = 1, n_points_final_grid
@ -41,7 +41,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num,
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle
if(dabs(ao_overlap_abs_grid(j,i)).lt.thrsh_cycle_tc)cycle
tmp = 0.d0
do i_1s = 1, List_comb_thr_b2_size(j,i)
@ -49,7 +49,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num,
coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
@ -110,7 +110,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_nu
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b2_size, final_grid_points,&
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo, List_comb_thr_b2_cent, &
!$OMP x_v_ij_erf_rk_cst_mu_j1b_test, mu_erf,ao_abs_comb_b2_j1b, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma)
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,thrsh_cycle_tc)
! !$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,expo_erfc_mu_gauss)
!$OMP DO
do ipoint = 1, n_points_final_grid
@ -120,7 +120,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_nu
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-10)cycle
if(dabs(ao_overlap_abs_grid(j,i)).lt.thrsh_cycle_tc)cycle
tmp_x = 0.d0
tmp_y = 0.d0
@ -130,19 +130,11 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_nu
coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
! if(ao_prod_center(1,j,i).ne.10000.d0)then
! ! approximate 1 - erf(mu r12) by a gaussian * 10
! !DIR$ FORCEINLINE
! call gaussian_product(expo_erfc_mu_gauss,r, &
! ao_prod_sigma(j,i),ao_prod_center(1,j,i), &
! factor_ij_1s,beta_ij,center_ij_1s)
! if(dabs(coef * factor_ij_1s*int_j1b*10.d0 * dsqpi_3_2 * beta_ij**(-1.5d0)).lt.1.d-10)cycle
! endif
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, ints )
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, ints_coulomb)
@ -216,7 +208,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size, &
!$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_j1b_test,ao_abs_comb_b2_j1b, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2)
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,thrsh_cycle_tc)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
@ -225,7 +217,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle
if(dabs(ao_overlap_abs_grid(j,i)).lt.thrsh_cycle_tc)cycle
tmp = 0.d0
@ -234,11 +226,11 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
! --- --- ---
int_j1b = ao_abs_comb_b2_j1b(1,j,i)
if(dabs(int_j1b).lt.1.d-10) cycle
! if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_x(i_fit)
coef_fit = coef_gauss_j_mu_x(i_fit)
if(ao_overlap_abs_grid(j,i).lt.1.d-15) cycle
! if(ao_overlap_abs_grid(j,i).lt.thrsh_cycle_tc) cycle
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += coef_fit * int_fit
enddo
@ -251,7 +243,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
@ -259,9 +251,9 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
expo_fit = expo_gauss_j_mu_x(i_fit)
coef_fit = coef_gauss_j_mu_x(i_fit)
coeftot = coef * coef_fit
if(dabs(coeftot).lt.1.d-15)cycle
! if(dabs(coeftot).lt.thrsh_cycle_tc)cycle
call gaussian_product(beta,B_center,expo_fit,r,factor_ij_1s_u,beta_ij_u,center_ij_1s_u)
if(factor_ij_1s_u*ao_overlap_abs_grid(j,i).lt.1.d-15)cycle
! if(factor_ij_1s_u*ao_overlap_abs_grid(j,i).lt.thrsh_cycle_tc)cycle
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit
enddo
@ -325,7 +317,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size, &
!$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_j1b_ng_1_test,ao_abs_comb_b2_j1b, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2)
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,thrsh_cycle_tc)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
@ -334,7 +326,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle
if(dabs(ao_overlap_abs_grid(j,i)).lt.thrsh_cycle_tc)cycle
tmp = 0.d0
@ -343,7 +335,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
! --- --- ---
int_j1b = ao_abs_comb_b2_j1b(1,j,i)
if(dabs(int_j1b).lt.1.d-10) cycle
! if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
expo_fit = expo_good_j_mu_1gauss
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += int_fit
@ -356,7 +348,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
@ -364,9 +356,9 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
expo_fit = expo_good_j_mu_1gauss
coef_fit = 1.d0
coeftot = coef * coef_fit
if(dabs(coeftot).lt.1.d-15)cycle
if(dabs(coeftot).lt.thrsh_cycle_tc)cycle
call gaussian_product(beta,B_center,expo_fit,r,factor_ij_1s_u,beta_ij_u,center_ij_1s_u)
if(factor_ij_1s_u*ao_overlap_abs_grid(j,i).lt.1.d-15)cycle
if(factor_ij_1s_u*ao_overlap_abs_grid(j,i).lt.thrsh_cycle_tc)cycle
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit
! enddo

42
src/ao_many_one_e_ints/listj1b_sorted.irp.f
View File

@ -3,15 +3,16 @@
&BEGIN_PROVIDER [ integer, max_List_comb_thr_b2_size]
implicit none
integer :: i_1s,i,j,ipoint
double precision :: coef,beta,center(3),int_j1b,thr
double precision :: coef,beta,center(3),int_j1b
double precision :: r(3),weight,dist
thr = 1.d-15
List_comb_thr_b2_size = 0
print*,'List_all_comb_b2_size = ',List_all_comb_b2_size
! pause
do i = 1, ao_num
do j = i, ao_num
do i_1s = 1, List_all_comb_b2_size
coef = List_all_comb_b2_coef (i_1s)
if(dabs(coef).lt.1.d-15)cycle
if(dabs(coef).lt.thrsh_cycle_tc)cycle
beta = List_all_comb_b2_expo (i_1s)
beta = max(beta,1.d-12)
center(1:3) = List_all_comb_b2_cent(1:3,i_1s)
@ -24,7 +25,7 @@
dist += ( center(3) - r(3) )*( center(3) - r(3) )
int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
enddo
if(dabs(coef)*dabs(int_j1b).gt.thr)then
if(dabs(coef)*dabs(int_j1b).gt.thrsh_cycle_tc)then
List_comb_thr_b2_size(j,i) += 1
endif
enddo
@ -40,6 +41,7 @@
list(i) = maxval(List_comb_thr_b2_size(:,i))
enddo
max_List_comb_thr_b2_size = maxval(list)
print*,'max_List_comb_thr_b2_size = ',max_List_comb_thr_b2_size
END_PROVIDER
@ -49,16 +51,15 @@ END_PROVIDER
&BEGIN_PROVIDER [ double precision, ao_abs_comb_b2_j1b, ( max_List_comb_thr_b2_size ,ao_num, ao_num)]
implicit none
integer :: i_1s,i,j,ipoint,icount
double precision :: coef,beta,center(3),int_j1b,thr
double precision :: coef,beta,center(3),int_j1b
double precision :: r(3),weight,dist
thr = 1.d-15
ao_abs_comb_b2_j1b = 10000000.d0
do i = 1, ao_num
do j = i, ao_num
icount = 0
do i_1s = 1, List_all_comb_b2_size
coef = List_all_comb_b2_coef (i_1s)
if(dabs(coef).lt.1.d-12)cycle
if(dabs(coef).lt.thrsh_cycle_tc)cycle
beta = List_all_comb_b2_expo (i_1s)
center(1:3) = List_all_comb_b2_cent(1:3,i_1s)
int_j1b = 0.d0
@ -70,7 +71,7 @@ END_PROVIDER
dist += ( center(3) - r(3) )*( center(3) - r(3) )
int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
enddo
if(dabs(coef)*dabs(int_j1b).gt.thr)then
if(dabs(coef)*dabs(int_j1b).gt.thrsh_cycle_tc)then
icount += 1
List_comb_thr_b2_coef(icount,j,i) = coef
List_comb_thr_b2_expo(icount,j,i) = beta
@ -98,17 +99,17 @@ END_PROVIDER
&BEGIN_PROVIDER [ integer, max_List_comb_thr_b3_size]
implicit none
integer :: i_1s,i,j,ipoint
double precision :: coef,beta,center(3),int_j1b,thr
double precision :: coef,beta,center(3),int_j1b
double precision :: r(3),weight,dist
thr = 1.d-15
List_comb_thr_b3_size = 0
print*,'List_all_comb_b3_size = ',List_all_comb_b3_size
do i = 1, ao_num
do j = 1, ao_num
do i_1s = 1, List_all_comb_b3_size
coef = List_all_comb_b3_coef (i_1s)
beta = List_all_comb_b3_expo (i_1s)
center(1:3) = List_all_comb_b3_cent(1:3,i_1s)
if(dabs(coef).lt.thr)cycle
if(dabs(coef).lt.thrsh_cycle_tc)cycle
int_j1b = 0.d0
do ipoint = 1, n_points_extra_final_grid
r(1:3) = final_grid_points_extra(1:3,ipoint)
@ -118,7 +119,7 @@ END_PROVIDER
dist += ( center(3) - r(3) )*( center(3) - r(3) )
int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
enddo
if(dabs(coef)*dabs(int_j1b).gt.thr)then
if(dabs(coef)*dabs(int_j1b).gt.thrsh_cycle_tc)then
List_comb_thr_b3_size(j,i) += 1
endif
enddo
@ -144,9 +145,8 @@ END_PROVIDER
&BEGIN_PROVIDER [ double precision, ao_abs_comb_b3_j1b, ( max_List_comb_thr_b3_size ,ao_num, ao_num)]
implicit none
integer :: i_1s,i,j,ipoint,icount
double precision :: coef,beta,center(3),int_j1b,thr
double precision :: coef,beta,center(3),int_j1b
double precision :: r(3),weight,dist
thr = 1.d-15
ao_abs_comb_b3_j1b = 10000000.d0
do i = 1, ao_num
do j = 1, ao_num
@ -156,7 +156,7 @@ END_PROVIDER
beta = List_all_comb_b3_expo (i_1s)
beta = max(beta,1.d-12)
center(1:3) = List_all_comb_b3_cent(1:3,i_1s)
if(dabs(coef).lt.thr)cycle
if(dabs(coef).lt.thrsh_cycle_tc)cycle
int_j1b = 0.d0
do ipoint = 1, n_points_extra_final_grid
r(1:3) = final_grid_points_extra(1:3,ipoint)
@ -166,7 +166,7 @@ END_PROVIDER
dist += ( center(3) - r(3) )*( center(3) - r(3) )
int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
enddo
if(dabs(coef)*dabs(int_j1b).gt.thr)then
if(dabs(coef)*dabs(int_j1b).gt.thrsh_cycle_tc)then
icount += 1
List_comb_thr_b3_coef(icount,j,i) = coef
List_comb_thr_b3_expo(icount,j,i) = beta
@ -177,15 +177,5 @@ END_PROVIDER
enddo
enddo
! do i = 1, ao_num
! do j = 1, i-1
! do icount = 1, List_comb_thr_b3_size(j,i)
! List_comb_thr_b3_coef(icount,j,i) = List_comb_thr_b3_coef(icount,i,j)
! List_comb_thr_b3_expo(icount,j,i) = List_comb_thr_b3_expo(icount,i,j)
! List_comb_thr_b3_cent(1:3,icount,j,i) = List_comb_thr_b3_cent(1:3,icount,i,j)
! enddo
! enddo
! enddo
END_PROVIDER

12
src/bi_ort_ints/three_body_ijmk.irp.f
View File

@ -27,7 +27,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_direct_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -74,7 +74,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort, (mo_num, mo_num
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_cycle_1_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -121,7 +121,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort, (mo_num, mo_num
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_cycle_2_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -168,7 +168,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_exch23_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -214,7 +214,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_exch13_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -261,7 +261,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_exch12_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num

12
src/bi_ort_ints/three_body_ijmkl.irp.f
View File

@ -26,7 +26,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_direct_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -75,7 +75,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_cycle_1_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -124,7 +124,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, mo_num
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_cycle_2_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -173,7 +173,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_exch23_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -222,7 +222,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_exch13_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -271,7 +271,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num,
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_exch12_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num

1
src/bi_ort_ints/total_twoe_pot.irp.f
View File

@ -57,6 +57,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
PROVIDE ao_tc_sym_two_e_pot_in_map
!!! TODO :: OPENMP
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num

5
src/davidson_keywords/input.irp.f
View File

@ -33,11 +33,6 @@ BEGIN_PROVIDER [ integer, n_states_diag ]
endif
IRP_ENDIF
call write_time(6)
if (mpi_master) then
write(6, *) 'Read n_states_diag'
endif
END_PROVIDER
! ---

7
src/mo_basis/mo_class.irp.f
View File

@ -1,8 +1,3 @@
! DO NOT MODIFY BY HAND
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
! from file /home/eginer/programs/qp2/src/mo_basis/EZFIO.cfg
BEGIN_PROVIDER [ character*(32), mo_class , (mo_num) ]
implicit none
BEGIN_DOC
@ -35,6 +30,4 @@ BEGIN_PROVIDER [ character*(32), mo_class , (mo_num) ]
endif
IRP_ENDIF
call write_time(6)
END_PROVIDER

28
src/non_h_ints_mu/grad_squared.irp.f
View File

@ -370,16 +370,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
if(read_tc_integ) then
open(unit=11, form="unformatted", file='tc_grad_square_ao', action="read")
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
read(11) tc_grad_square_ao(l,k,j,i)
enddo
enddo
enddo
enddo
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao', action="read")
read(11) tc_grad_square_ao
close(11)
else
@ -444,18 +436,12 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
!!$OMP END PARALLEL
endif
if(write_tc_integ) then
open(unit=11, form="unformatted", file='tc_grad_square_ao', action="write")
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
write(11) tc_grad_square_ao(l,k,j,i)
enddo
enddo
enddo
enddo
if(write_tc_integ.and.mpi_master) then
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao', action="write")
call ezfio_set_work_empty(.False.)
write(11) tc_grad_square_ao
close(11)
call ezfio_set_tc_keywords_io_tc_integ('Read')
endif
call wall_time(time1)

28
src/non_h_ints_mu/grad_squared_manu.irp.f
View File

@ -18,16 +18,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
if(read_tc_integ) then
open(unit=11, form="unformatted", file='tc_grad_square_ao_test', action="read")
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
read(11) tc_grad_square_ao_test(l,k,j,i)
enddo
enddo
enddo
enddo
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao_test', action="read")
read(11) tc_grad_square_ao_test
close(11)
else
@ -144,18 +136,12 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
endif
if(write_tc_integ) then
open(unit=11, form="unformatted", file='tc_grad_square_ao_test', action="write")
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
write(11) tc_grad_square_ao_test(l,k,j,i)
enddo
enddo
enddo
enddo
if(write_tc_integ.and.mpi_master) then
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao_test', action="write")
call ezfio_set_work_empty(.False.)
write(11) tc_grad_square_ao_test
close(11)
call ezfio_set_tc_keywords_io_tc_integ('Read')
endif
call wall_time(time1)

28
src/non_h_ints_mu/new_grad_tc.irp.f
View File

@ -36,16 +36,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_
if(read_tc_integ) then
open(unit=11, form="unformatted", file='int2_grad1_u12_ao', action="read")
do m = 1, 3
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
read(11) int2_grad1_u12_ao(i,j,ipoint,m)
enddo
enddo
enddo
enddo
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="read")
read(11) int2_grad1_u12_ao
close(11)
else
@ -89,18 +81,12 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_
endif
if(write_tc_integ) then
open(unit=11, form="unformatted", file='int2_grad1_u12_ao', action="write")
do m = 1, 3
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
write(11) int2_grad1_u12_ao(i,j,ipoint,m)
enddo
enddo
enddo
enddo
if(write_tc_integ.and.mpi_master) then
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="write")
call ezfio_set_work_empty(.False.)
write(11) int2_grad1_u12_ao
close(11)
call ezfio_set_tc_keywords_io_tc_integ('Read')
endif
call wall_time(time1)

57
src/non_h_ints_mu/new_grad_tc_manu.irp.f
View File

@ -35,18 +35,11 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (ao_num, ao_num, n_po
if(read_tc_integ) then
open(unit=11, form="unformatted", file='int2_grad1_u12_ao_test', action="read")
do m = 1, 3
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
read(11) int2_grad1_u12_ao_test(i,j,ipoint,m)
enddo
enddo
enddo
enddo
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao_test', action="read")
read(11) int2_grad1_u12_ao_test
close(11)
else
if(j1b_type .eq. 3) then
@ -87,18 +80,12 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (ao_num, ao_num, n_po
endif
if(write_tc_integ) then
open(unit=11, form="unformatted", file='int2_grad1_u12_ao_test', action="write")
do m = 1, 3
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
write(11) int2_grad1_u12_ao_test(i,j,ipoint,m)
enddo
enddo
enddo
enddo
if(write_tc_integ.and.mpi_master) then
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao_test', action="write")
call ezfio_set_work_empty(.False.)
write(11) int2_grad1_u12_ao_test
close(11)
call ezfio_set_tc_keywords_io_tc_integ('Read')
endif
call wall_time(time1)
@ -132,16 +119,8 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_
if(read_tc_integ) then
open(unit=11, form="unformatted", file='tc_grad_and_lapl_ao_test', action="read")
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
read(11) tc_grad_and_lapl_ao_test(l,k,j,i)
enddo
enddo
enddo
enddo
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_and_lapl_ao_test', action="read")
read(11) tc_grad_and_lapl_ao_test
close(11)
else
@ -204,18 +183,12 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_
endif
if(write_tc_integ) then
open(unit=11, form="unformatted", file='tc_grad_and_lapl_ao_test', action="write")
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
write(11) tc_grad_and_lapl_ao_test(l,k,j,i)
enddo
enddo
enddo
enddo
if(write_tc_integ.and.mpi_master) then
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_and_lapl_ao_test', action="write")
call ezfio_set_work_empty(.False.)
write(11) tc_grad_and_lapl_ao_test
close(11)
call ezfio_set_tc_keywords_io_tc_integ('Read')
endif
call wall_time(time1)

19
src/non_h_ints_mu/total_tc_int.irp.f
View File

@ -68,7 +68,26 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist, (ao_num, ao_num, ao_num, ao
END_PROVIDER
BEGIN_PROVIDER [double precision, ao_tc_int_chemist_no_cycle, (ao_num, ao_num, ao_num, ao_num)]
! ---
implicit none
integer :: i, j, k, l
double precision :: wall1, wall0
print *, ' providing ao_tc_int_chemist_no_cycle ...'
call wall_time(wall0)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
ao_tc_int_chemist_no_cycle(k,i,l,j) = tc_grad_square_ao(k,i,l,j) + tc_grad_and_lapl_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j)
! ao_tc_int_chemist(k,i,l,j) = ao_two_e_coul(k,i,l,j)
enddo
enddo
enddo
enddo
call wall_time(wall1)
print *, ' wall time for ao_tc_int_chemist_no_cycle ', wall1 - wall0
END_PROVIDER
BEGIN_PROVIDER [double precision, ao_tc_int_chemist_test, (ao_num, ao_num, ao_num, ao_num)]

22
src/tc_keywords/EZFIO.cfg
View File

@ -46,6 +46,12 @@ doc: Thresholds on the energy for iterative Davidson used in TC
interface: ezfio,provider,ocaml
default: 1.e-5
[thrsh_cycle_tc]
type: Threshold
doc: Thresholds to cycle the integrals with the envelop
interface: ezfio,provider,ocaml
default: 1.e-10
[max_it_dav]
type: integer
doc: nb max of iteration in Davidson used in TC
@ -152,7 +158,7 @@ default: 0.
type: character*(32)
doc: Type of TCSCF algorithm used. Possible choices are [Simple | DIIS]
interface: ezfio,provider,ocaml
default: Simple
default: DIIS
[im_thresh_tcscf]
type: Threshold
@ -184,17 +190,11 @@ doc: If |true|, use VAR-TC
interface: ezfio,provider,ocaml
default: False
[read_tc_integ]
type: logical
doc: If |true|, read integrals: int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao
[io_tc_integ]
type: Disk_access
doc: Read/Write integrals int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: False
[write_tc_integ]
type: logical
doc: If |true|, write integrals: int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao
interface: ezfio,provider,ocaml
default: False
default: None
[debug_tc_pt2]
type: integer

4
src/tc_scf/tc_scf.irp.f
View File

@ -11,8 +11,8 @@ program tc_scf
print *, ' starting ...'
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
my_n_pt_r_grid = 60
my_n_pt_a_grid = 110
! my_n_pt_r_grid = 10 ! small grid for quick debug
! my_n_pt_a_grid = 26 ! small grid for quick debug
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid

214
src/tc_scf/test_int.irp.f
View File

@ -21,25 +21,22 @@ program test_ints
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
!! OK
!call routine_int2_u_grad1u_j1b2
!! OK
!call routine_v_ij_erf_rk_cst_mu_j1b
!! OK
! call routine_int2_u_grad1u_j1b2
! OK
! call routine_v_ij_erf_rk_cst_mu_j1b
! OK
! call routine_x_v_ij_erf_rk_cst_mu_j1b
!! OK
! call routine_v_ij_u_cst_mu_j1b
!! OK
!call routine_int2_u2_j1b2
!! OK
!call routine_int2_u_grad1u_x_j1b2
!! OK
! OK
! call routine_int2_u2_j1b2
! OK
! call routine_int2_u_grad1u_x_j1b2
! OK
! call routine_int2_grad1u2_grad2u2_j1b2
! call routine_int2_u_grad1u_j1b2
! call test_total_grad_lapl
! call test_total_grad_square
! call test_int2_grad1_u12_ao_test
! call routine_v_ij_u_cst_mu_j1b_test
! call test_ao_tc_int_chemist
! call test_grid_points_ao
! call test_tc_scf
@ -53,12 +50,12 @@ program test_ints
!call test_two_e_tc_non_hermit_integral()
call test_tc_grad_square_ao_test()
PROVIDE TC_HF_energy VARTC_HF_energy
print *, ' TC_HF_energy = ', TC_HF_energy
print *, ' VARTC_HF_energy = ', VARTC_HF_energy
! call test_tc_grad_square_ao_test()
!!PROVIDE TC_HF_energy VARTC_HF_energy
!!print *, ' TC_HF_energy = ', TC_HF_energy
!!print *, ' VARTC_HF_energy = ', VARTC_HF_energy
call test_old_ints
end
! ---
@ -157,6 +154,9 @@ subroutine routine_int2_u_grad1u_j1b2
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'routine_int2_u_grad1u_j1b2'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
@ -169,20 +169,6 @@ subroutine routine_v_ij_erf_rk_cst_mu_j1b
integer :: i,j,ipoint,k,l
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
! print*,'ao_overlap_abs = '
! do i = 1, ao_num
! write(*,'(100(F10.5,X))')ao_overlap_abs(i,:)
! enddo
! print*,'center = '
! do i = 1, ao_num
! write(*,'(100(F10.5,X))')ao_prod_center(2,i,:)
! enddo
! print*,'sigma = '
! do i = 1, ao_num
! write(*,'(100(F10.5,X))')ao_prod_sigma(i,:)
! enddo
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
@ -215,6 +201,9 @@ subroutine routine_v_ij_erf_rk_cst_mu_j1b
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'routine_v_ij_erf_rk_cst_mu_j1b'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
@ -228,20 +217,6 @@ subroutine routine_x_v_ij_erf_rk_cst_mu_j1b
integer :: i,j,ipoint,k,l,m
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
! print*,'ao_overlap_abs = '
! do i = 1, ao_num
! write(*,'(100(F10.5,X))')ao_overlap_abs(i,:)
! enddo
! print*,'center = '
! do i = 1, ao_num
! write(*,'(100(F10.5,X))')ao_prod_center(2,i,:)
! enddo
! print*,'sigma = '
! do i = 1, ao_num
! write(*,'(100(F10.5,X))')ao_prod_sigma(i,:)
! enddo
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
@ -276,6 +251,10 @@ subroutine routine_x_v_ij_erf_rk_cst_mu_j1b
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'routine_x_v_ij_erf_rk_cst_mu_j1b'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
@ -290,20 +269,6 @@ subroutine routine_v_ij_u_cst_mu_j1b_test
integer :: i,j,ipoint,k,l
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
! print*,'ao_overlap_abs = '
! do i = 1, ao_num
! write(*,'(100(F10.5,X))')ao_overlap_abs(i,:)
! enddo
! print*,'center = '
! do i = 1, ao_num
! write(*,'(100(F10.5,X))')ao_prod_center(2,i,:)
! enddo
! print*,'sigma = '
! do i = 1, ao_num
! write(*,'(100(F10.5,X))')ao_prod_sigma(i,:)
! enddo
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
@ -336,6 +301,9 @@ subroutine routine_v_ij_u_cst_mu_j1b_test
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'routine_v_ij_u_cst_mu_j1b_test'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
@ -427,19 +395,6 @@ subroutine routine_int2_u2_j1b2
integer :: i,j,ipoint,k,l
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
! print*,'ao_overlap_abs = '
! do i = 1, ao_num
! write(*,'(100(F10.5,X))')ao_overlap_abs(i,:)
! enddo
! print*,'center = '
! do i = 1, ao_num
! write(*,'(100(F10.5,X))')ao_prod_center(2,i,:)
! enddo
! print*,'sigma = '
! do i = 1, ao_num
! write(*,'(100(F10.5,X))')ao_prod_sigma(i,:)
! enddo
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
@ -473,6 +428,9 @@ subroutine routine_int2_u2_j1b2
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'routine_int2_u2_j1b2'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
@ -486,19 +444,6 @@ subroutine routine_int2_u_grad1u_x_j1b2
integer :: i,j,ipoint,k,l,m
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
! print*,'ao_overlap_abs = '
! do i = 1, ao_num
! write(*,'(100(F10.5,X))')ao_overlap_abs(i,:)
! enddo
! print*,'center = '
! do i = 1, ao_num
! write(*,'(100(F10.5,X))')ao_prod_center(2,i,:)
! enddo
! print*,'sigma = '
! do i = 1, ao_num
! write(*,'(100(F10.5,X))')ao_prod_sigma(i,:)
! enddo
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
@ -534,6 +479,9 @@ subroutine routine_int2_u_grad1u_x_j1b2
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'routine_int2_u_grad1u_x_j1b2'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
@ -579,6 +527,9 @@ subroutine routine_v_ij_u_cst_mu_j1b
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'routine_v_ij_u_cst_mu_j1b'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
@ -742,6 +693,9 @@ subroutine test_total_grad_lapl
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,' test_total_grad_lapl'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
@ -767,6 +721,9 @@ subroutine test_total_grad_square
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'test_total_grad_square'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
@ -1057,3 +1014,86 @@ end
! ---
subroutine test_old_ints
implicit none
integer :: i,j,k,l
double precision :: old, new, contrib, get_ao_tc_sym_two_e_pot
double precision :: integral_sym , integral_nsym,accu
PROVIDE ao_tc_sym_two_e_pot_in_map
accu = 0.d0
do j = 1, ao_num
do l= 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
! integral_sym = get_ao_tc_sym_two_e_pot(i, j, k, l, ao_tc_sym_two_e_pot_map)
! ao_non_hermit_term_chemist(k,i,l,j) = < k l | [erf( mu r12) - 1] d/d_r12 | i j > on the AO basis
! integral_nsym = ao_non_hermit_term_chemist(k,i,l,j)
! old = integral_sym + integral_nsym
! old = tc_grad_square_ao(k,i,l,j) + tc_grad_and_lapl_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j)
new = ao_tc_int_chemist_test(k,i,l,j)
old = ao_tc_int_chemist_no_cycle(k,i,l,j)
contrib = dabs(old - new)
if(contrib.gt.1.d-6)then
print*,'problem !!'
print*,i,j,k,l
print*,old, new, contrib
endif
accu += contrib
enddo
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'in test_old_ints'
print*,'accu = ',accu/dble(ao_num**4)
end
subroutine test_int2_grad1_u12_ao_test
implicit none
integer :: i,j,ipoint,m,k,l
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
array_ref = 0.d0
do m = 1, 3
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
array(j,i,l,k) += int2_grad1_u12_ao_test(j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
array_ref(j,i,l,k) += int2_grad1_u12_ao(j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
enddo
enddo
enddo
enddo
enddo
enddo
accu_relat = 0.d0
accu_abs = 0.d0
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
accu_abs += contrib
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
accu_relat += contrib/dabs(array_ref(j,i,l,k))
endif
enddo
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'test_int2_grad1_u12_ao_test'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
end

19
src/tools/print_sorted_wf_coef.irp.f Normal file
View File

@ -0,0 +1,19 @@
program sort_wf
implicit none
read_wf =.True.
call routine
end
subroutine routine
implicit none
integer :: i
character*(128) :: output
integer :: i_unit_output,getUnitAndOpen
output=trim(ezfio_filename)//'.wf_sorted'
i_unit_output = getUnitAndOpen(output,'w')
do i= 1, N_det
write(i_unit_output,*)i,dabs(psi_coef_sorted(i,1))
enddo
end

1
src/tools/save_natorb.irp.f
View File

@ -12,6 +12,7 @@ program save_natorb
! matrices of each state with the corresponding
! :option:`determinants state_average_weight`
END_DOC
PROVIDE nucl_coord
read_wf = .True.
touch read_wf
call save_natural_mos

20
src/tools/sort_wf.irp.f Normal file
View File

@ -0,0 +1,20 @@
program sort_wf
implicit none
read_wf = .true.
touch read_wf
call routine
end
subroutine routine
implicit none
integer :: i
character*(128) :: output
integer :: i_unit_output,getUnitAndOpen
output=trim(ezfio_filename)//'.wf_sorted'
i_unit_output = getUnitAndOpen(output,'w')
do i = 1, N_det
write(i_unit_output, *)i,dabs(psi_coef_sorted(i,1))/dabs(psi_coef_sorted(1,1))
enddo
end