mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-06 21:43:39 +01:00
Merge branch 'QuantumPackage-dev-stable-tc-scf' into dev-stable-tc-scf
This commit is contained in:
commit
6dbacb71b0
52
.travis.yml
52
.travis.yml
@ -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
|
||||
|
@ -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
43
scripts/Hn.py
Normal file
@ -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=" & ")
|
||||
#
|
@ -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
7
scripts/get_fci_conv.sh
Executable file
@ -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
2
scripts/get_fci_tc_conv.sh
Executable file
@ -0,0 +1,2 @@
|
||||
file=$1
|
||||
grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc
|
54
scripts/qp_extract_cipsi_data.py
Executable file
54
scripts/qp_extract_cipsi_data.py
Executable file
@ -0,0 +1,54 @@
|
||||
#!/usr/bin/env python3
|
||||
|
||||
import re
|
||||
import sys
|
||||
|
||||
# Read output file
|
||||
with open(sys.argv[1], 'r') as file:
|
||||
output = file.read()
|
||||
|
||||
|
||||
def extract_data(output):
|
||||
lines = output.split("\n")
|
||||
data = []
|
||||
|
||||
n_det = None
|
||||
e = None
|
||||
pt2 = None
|
||||
err_pt2 = None
|
||||
rpt2 = None
|
||||
err_rpt2 = None
|
||||
e_ex = None
|
||||
|
||||
|
||||
reading = False
|
||||
for iline, line in enumerate(lines):
|
||||
if not reading and line.startswith(" N_det "):
|
||||
n_det = int(re.search(r"N_det\s+=\s+(\d+)", line).group(1))
|
||||
reading = True
|
||||
|
||||
if reading:
|
||||
if line.startswith(" E "):
|
||||
e = float(re.search(r"E\s+=\s+(-?\d+\.\d+)", line).group(1))
|
||||
elif line.startswith(" PT2 "):
|
||||
pt2 = float(re.search(r"PT2\s+=\s+(-?\d+\.\d+E?.\d*)", line).group(1))
|
||||
err_pt2 = float(re.search(r"\+/-\s+(-?\d+\.\d+E?.\d*)", line).group(1))
|
||||
elif line.startswith(" rPT2 "):
|
||||
rpt2 = float(re.search(r"rPT2\s+=\s+(-?\d+\.\d+E?.\d*)", line).group(1))
|
||||
err_rpt2 = float(re.search(r"\+/-\s+(-?\d+\.\d+E?.\d*)", line).group(1))
|
||||
elif "minimum PT2 Extrapolated energy" in line:
|
||||
e_ex_line = lines[iline+2]
|
||||
e_ex = float(e_ex_line.split()[1])
|
||||
reading = False
|
||||
|
||||
data.append((n_det, e, pt2, err_pt2, rpt2, err_rpt2, e_ex))
|
||||
n_det = e = pt2 = err_pt2 = rpt2 = err_rpt2 = e_ex = None
|
||||
|
||||
return data
|
||||
|
||||
data = extract_data(output)
|
||||
|
||||
for item in data:
|
||||
print(" ".join(str(x) for x in item))
|
||||
|
||||
|
33
scripts/script_fci_tc.sh
Executable file
33
scripts/script_fci_tc.sh
Executable file
@ -0,0 +1,33 @@
|
||||
source ~/qp2/quantum_package.rc
|
||||
alpha=1.8
|
||||
input=O
|
||||
basis=cc-pvdz
|
||||
mult=3
|
||||
output=${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 ${EZFIO_FILE}_tc_fci.wf_sorted
|
||||
|
@ -38,7 +38,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
|
||||
!$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)
|
||||
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
||||
! ---
|
||||
|
@ -1,8 +1,3 @@
|
||||
! DO NOT MODIFY BY HAND
|
||||
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
|
||||
! from file /home/eginer/programs/qp2/src/mo_basis/EZFIO.cfg
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ character*(32), mo_class , (mo_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -35,6 +30,4 @@ BEGIN_PROVIDER [ character*(32), mo_class , (mo_num) ]
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
call write_time(6)
|
||||
|
||||
END_PROVIDER
|
||||
|
@ -370,16 +370,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
|
||||
|
||||
if(read_tc_integ) then
|
||||
|
||||
open(unit=11, form="unformatted", file='tc_grad_square_ao', action="read")
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
read(11) tc_grad_square_ao(l,k,j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao', action="read")
|
||||
read(11) tc_grad_square_ao
|
||||
close(11)
|
||||
|
||||
else
|
||||
@ -444,18 +436,12 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
|
||||
!!$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)
|
||||
|
@ -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)
|
||||
|
@ -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)
|
||||
|
@ -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)
|
||||
|
@ -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)]
|
||||
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
19
src/tools/print_sorted_wf_coef.irp.f
Normal 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
|
@ -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
20
src/tools/sort_wf.irp.f
Normal 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
|
Loading…
Reference in New Issue
Block a user