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

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This commit is contained in:
eginer 2023-03-29 15:48:11 +02:00
commit bcaca2bab1
17 changed files with 205 additions and 279 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

2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit 6e23ebac001acae91d1c762ca934e09a9b7d614a
Subproject commit ce14f57b50511825a9fedb096749200779d3f4d4

2
scripts/Hn.py
View File

@ -5,7 +5,7 @@ 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),'w')
f = open('H'+str(n)+'_'+str(r)+'.xyz','w')
string=str(n)+"\n"
f.write(string)
string="\n"

6
scripts/ezfio_interface/ezfio_generate_provider.py
View File

@ -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')",
""]

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))

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

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

@ -30,10 +30,5 @@ 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

70
src/non_h_ints_mu/grad_squared.irp.f
View File

@ -2,7 +2,7 @@
! ---
! TODO : strong optmization : write the loops in a different way
! : for each couple of AO, the gaussian product are done once for all
! : for each couple of AO, the gaussian product are done once for all
BEGIN_PROVIDER [ double precision, gradu_squared_u_ij_mu, (ao_num, ao_num, n_points_final_grid) ]
@ -20,14 +20,14 @@ BEGIN_PROVIDER [ double precision, gradu_squared_u_ij_mu, (ao_num, ao_num, n_poi
! gradu_squared_u_ij_mu = -0.50 x \int r2 \phi_i(2) \phi_j(2) [ v1^2 v2^2 ((grad_1 u12)^2 + (grad_2 u12^2)]) + u12^2 v2^2 (grad_1 v1)^2 + 2 u12 v1 v2^2 (grad_1 u12) . (grad_1 v1) ]
! = -0.25 x v1^2 \int r2 \phi_i(2) \phi_j(2) [1 - erf(mu r12)]^2 v2^2
! + -0.50 x (grad_1 v1)^2 \int r2 \phi_i(2) \phi_j(2) u12^2 v2^2
! + -1.00 x v1 (grad_1 v1) \int r2 \phi_i(2) \phi_j(2) (grad_1 u12) v2^2
! + -1.00 x v1 (grad_1 v1) \int r2 \phi_i(2) \phi_j(2) (grad_1 u12) v2^2
! = v1^2 x int2_grad1u2_grad2u2_j1b2
! + -0.5 x (grad_1 v1)^2 x int2_u2_j1b2
! + -1.0 X V1 x (grad_1 v1) \cdot [ int2_u_grad1u_j1b2 x r - int2_u_grad1u_x_j1b ]
!
!
END_DOC
implicit none
integer :: ipoint, i, j, m, igauss
double precision :: x, y, z, r(3), delta, coef
@ -100,7 +100,7 @@ BEGIN_PROVIDER [ double precision, gradu_squared_u_ij_mu, (ao_num, ao_num, n_poi
call wall_time(time1)
print*, ' Wall time for gradu_squared_u_ij_mu = ', time1 - time0
END_PROVIDER
END_PROVIDER
! ---
@ -151,7 +151,7 @@ END_PROVIDER
!
! deallocate(ac_mat)
!
!END_PROVIDER
!END_PROVIDER
! ---
@ -214,12 +214,12 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_loop, (ao_num, ao_num, ao_nu
call wall_time(time1)
print*, ' Wall time for tc_grad_square_ao_loop = ', time1 - time0
END_PROVIDER
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_grid) ]
implicit none
integer :: ipoint, i, j, m, igauss
double precision :: r(3), delta, coef
@ -267,7 +267,7 @@ BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_g
call wall_time(time1)
print*, ' Wall time for grad12_j12 = ', time1 - time0
END_PROVIDER
END_PROVIDER
! ---
@ -297,12 +297,12 @@ BEGIN_PROVIDER [ double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_
call wall_time(time1)
print*, ' Wall time for u12sq_j1bsq = ', time1 - time0
END_PROVIDER
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num, n_points_final_grid) ]
implicit none
integer :: ipoint, i, j, m, igauss
double precision :: x, y, z
@ -347,7 +347,7 @@ BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num,
call wall_time(time1)
print*, ' Wall time for u12_grad1_u12_j1b_grad1_j1b = ', time1 - time0
END_PROVIDER
END_PROVIDER
! ---
@ -370,26 +370,18 @@ 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
allocate(b_mat(n_points_final_grid,ao_num,ao_num), tmp(ao_num,ao_num,n_points_final_grid))
b_mat = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
@ -401,11 +393,11 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
enddo
!$OMP END DO
!$OMP END PARALLEL
tmp = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (j, l, ipoint) &
!$OMP PRIVATE (j, l, ipoint) &
!$OMP SHARED (tmp, ao_num, n_points_final_grid, u12sq_j1bsq, u12_grad1_u12_j1b_grad1_j1b, grad12_j12)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
@ -417,25 +409,25 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
enddo
!$OMP END DO
!$OMP END PARALLEL
tc_grad_square_ao = 0.d0
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
, 1.d0, tc_grad_square_ao, ao_num*ao_num)
deallocate(tmp, b_mat)
call sum_A_At(tc_grad_square_ao(1,1,1,1), ao_num*ao_num)
!!$OMP PARALLEL &
!!$OMP DEFAULT (NONE) &
!!$OMP PRIVATE (i, j, k, l) &
!!$OMP PRIVATE (i, j, k, l) &
!!$OMP SHARED (ac_mat, tc_grad_square_ao, ao_num)
!!$OMP DO SCHEDULE (static)
! do j = 1, ao_num
! do l = 1, ao_num
! do i = 1, ao_num
! do k = 1, ao_num
! tc_grad_square_ao(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
! tc_grad_square_ao(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
! enddo
! enddo
! enddo
@ -444,23 +436,17 @@ 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)
print*, ' Wall time for tc_grad_square_ao = ', time1 - time0
END_PROVIDER
END_PROVIDER
! ---

76
src/non_h_ints_mu/grad_squared_manu.irp.f
View File

@ -17,29 +17,21 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
call wall_time(time0)
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
provide u12sq_j1bsq_test u12_grad1_u12_j1b_grad1_j1b_test grad12_j12_test
allocate(b_mat(n_points_final_grid,ao_num,ao_num), tmp(ao_num,ao_num,n_points_final_grid))
b_mat = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
@ -51,11 +43,11 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
enddo
!$OMP END DO
!$OMP END PARALLEL
tmp = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (j, l, ipoint) &
!$OMP PRIVATE (j, l, ipoint) &
!$OMP SHARED (tmp, ao_num, n_points_final_grid, u12sq_j1bsq_test, u12_grad1_u12_j1b_grad1_j1b_test, grad12_j12_test)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
@ -67,23 +59,23 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
enddo
!$OMP END DO
!$OMP END PARALLEL
tc_grad_square_ao_test = 0.d0
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
, 1.d0, tc_grad_square_ao_test, ao_num*ao_num)
deallocate(tmp, b_mat)
call sum_A_At(tc_grad_square_ao_test(1,1,1,1), ao_num*ao_num)
!do i = 1, ao_num
! do j = 1, ao_num
! do k = i, ao_num
! do l = max(j,k), ao_num
! tc_grad_square_ao_test(i,j,k,l) = 0.5d0 * (tc_grad_square_ao_test(i,j,k,l) + tc_grad_square_ao_test(k,l,i,j))
! tc_grad_square_ao_test(k,l,i,j) = tc_grad_square_ao_test(i,j,k,l)
! end do
! !if (j.eq.k) then
! ! do l = j+1, ao_num
! ! tc_grad_square_ao_test(i,j,k,l) = 0.5d0 * (tc_grad_square_ao_test(i,j,k,l) + tc_grad_square_ao_test(k,l,i,j))
@ -95,14 +87,14 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
! ! tc_grad_square_ao_test(k,l,i,j) = tc_grad_square_ao_test(i,j,k,l)
! ! enddo
! !endif
! enddo
! enddo
!enddo
!tc_grad_square_ao_test = 2.d0 * tc_grad_square_ao_test
! !$OMP PARALLEL &
! !$OMP DEFAULT (NONE) &
! !$OMP PRIVATE (i, j, k, l) &
! !$OMP PRIVATE (i, j, k, l) &
! !$OMP SHARED (tc_grad_square_ao_test, ao_num)
! !$OMP DO SCHEDULE (static)
! integer :: ii
@ -121,10 +113,10 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
! print *, ' ii =', ii
! !$OMP END DO
! !$OMP END PARALLEL
! !$OMP PARALLEL &
! !$OMP DEFAULT (NONE) &
! !$OMP PRIVATE (i, j, k, l) &
! !$OMP PRIVATE (i, j, k, l) &
! !$OMP SHARED (tc_grad_square_ao_test, ao_num)
! !$OMP DO SCHEDULE (static)
! do j = 1, ao_num
@ -144,24 +136,18 @@ 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)
print*, ' Wall time for tc_grad_square_ao_test = ', time1 - time0
END_PROVIDER
END_PROVIDER
! ---
@ -189,7 +175,7 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test_ref, (ao_num, ao_num, a
b_mat = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
@ -205,7 +191,7 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test_ref, (ao_num, ao_num, a
tmp = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (j, l, ipoint) &
!$OMP PRIVATE (j, l, ipoint) &
!$OMP SHARED (tmp, ao_num, n_points_final_grid, u12sq_j1bsq_test, u12_grad1_u12_j1b_grad1_j1b_test, grad12_j12_test)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
@ -226,7 +212,7 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test_ref, (ao_num, ao_num, a
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l) &
!$OMP PRIVATE (i, j, k, l) &
!$OMP SHARED (ac_mat, tc_grad_square_ao_test_ref, ao_num)
!$OMP DO SCHEDULE (static)
do j = 1, ao_num
@ -246,7 +232,7 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test_ref, (ao_num, ao_num, a
call wall_time(time1)
print*, ' Wall time for tc_grad_square_ao_test_ref = ', time1 - time0
END_PROVIDER
END_PROVIDER
! ---
@ -276,12 +262,12 @@ BEGIN_PROVIDER [ double precision, u12sq_j1bsq_test, (ao_num, ao_num, n_points_f
call wall_time(time1)
print*, ' Wall time for u12sq_j1bsq_test = ', time1 - time0
END_PROVIDER
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b_test, (ao_num, ao_num, n_points_final_grid) ]
implicit none
integer :: ipoint, i, j, m, igauss
double precision :: x, y, z
@ -328,12 +314,12 @@ BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b_test, (ao_num, ao
call wall_time(time1)
print*, ' Wall time for u12_grad1_u12_j1b_grad1_j1b_test = ', time1 - time0
END_PROVIDER
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, grad12_j12_test, (ao_num, ao_num, n_points_final_grid) ]
implicit none
integer :: ipoint, i, j, m, igauss
double precision :: r(3), delta, coef
@ -381,7 +367,7 @@ BEGIN_PROVIDER [ double precision, grad12_j12_test, (ao_num, ao_num, n_points_fi
call wall_time(time1)
print*, ' Wall time for grad12_j12_test = ', time1 - time0
END_PROVIDER
END_PROVIDER
! ---

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)

103
src/non_h_ints_mu/new_grad_tc_manu.irp.f
View File

@ -3,7 +3,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (ao_num, ao_num, n_po
BEGIN_DOC
!
! int2_grad1_u12_ao_test(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_i(r2) \phi_j(r2)
! int2_grad1_u12_ao_test(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_i(r2) \phi_j(r2)
!
! where r1 = r(ipoint)
!
@ -15,9 +15,9 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (ao_num, ao_num, n_po
! if J(r1,r2) = u12 x v1 x v2
!
! int2_grad1_u12_ao_test(i,j,ipoint,:) = v1 x [ 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] v2 \phi_i(r2) \phi_j(r2) ]
! - \grad_1 v1 x [ \int dr2 u12 v2 \phi_i(r2) \phi_j(r2) ]
! = 0.5 v_1b(ipoint) * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint) * r(:)
! - 0.5 v_1b(ipoint) * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,:)
! - \grad_1 v1 x [ \int dr2 u12 v2 \phi_i(r2) \phi_j(r2) ]
! = 0.5 v_1b(ipoint) * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint) * r(:)
! - 0.5 v_1b(ipoint) * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,:)
! - v_1b_grad[:,ipoint] * v_ij_u_cst_mu_j1b(i,j,ipoint)
!
!
@ -35,25 +35,18 @@ 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
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
z = final_grid_points(3,ipoint)
tmp0 = 0.5d0 * v_1b(ipoint)
tmp_x = v_1b_grad(1,ipoint)
tmp_y = v_1b_grad(2,ipoint)
@ -87,24 +80,18 @@ 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)
print*, ' Wall time for int2_grad1_u12_ao_test = ', time1 - time0
END_PROVIDER
END_PROVIDER
! ---
@ -114,9 +101,9 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_
!
! tc_grad_and_lapl_ao_test(k,i,l,j) = < k l | -1/2 \Delta_1 u(r1,r2) - \grad_1 u(r1,r2) | ij >
!
! = 1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
! = 1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
!
! This is obtained by integration by parts.
! This is obtained by integration by parts.
!
END_DOC
@ -131,40 +118,32 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_
call wall_time(time0)
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
provide int2_grad1_u12_ao_test
provide int2_grad1_u12_ao_test
allocate(b_mat(n_points_final_grid,ao_num,ao_num,3), ac_mat(ao_num,ao_num,ao_num,ao_num))
b_mat = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, b_mat, &
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, b_mat, &
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
ao_i_r = aos_in_r_array_transp(ipoint,i)
ao_k_r = aos_in_r_array_transp(ipoint,k)
b_mat(ipoint,k,i,1) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1))
b_mat(ipoint,k,i,2) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2))
b_mat(ipoint,k,i,3) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3))
@ -173,19 +152,19 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_
enddo
!$OMP END DO
!$OMP END PARALLEL
ac_mat = 0.d0
do m = 1, 3
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, int2_grad1_u12_ao_test(1,1,1,m), ao_num*ao_num, b_mat(1,1,1,m), n_points_final_grid &
, 1.d0, ac_mat, ao_num*ao_num)
enddo
deallocate(b_mat)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l) &
!$OMP PRIVATE (i, j, k, l) &
!$OMP SHARED (ac_mat, tc_grad_and_lapl_ao_test, ao_num)
!$OMP DO SCHEDULE (static)
do j = 1, ao_num
@ -199,29 +178,23 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(ac_mat)
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)
print*, ' Wall time for tc_grad_and_lapl_ao_test = ', time1 - time0
END_PROVIDER
END_PROVIDER
! ---

34
src/tc_keywords/EZFIO.cfg
View File

@ -6,7 +6,7 @@ default: False
[comp_left_eigv]
type: logical
doc: If |true|, computes also the left-eigenvector
doc: If |true|, computes also the left-eigenvector
interface: ezfio,provider,ocaml
default: False
@ -14,7 +14,7 @@ default: False
type: logical
doc: If |true|, three-body terms are included
interface: ezfio,provider,ocaml
default: True
default: True
[pure_three_body_h_tc]
type: logical
@ -30,13 +30,13 @@ default: False
[core_tc_op]
type: logical
doc: If |true|, takes the usual Hamiltonian for core orbitals (assumed to be doubly occupied)
doc: If |true|, takes the usual Hamiltonian for core orbitals (assumed to be doubly occupied)
interface: ezfio,provider,ocaml
default: False
[full_tc_h_solver]
type: logical
doc: If |true|, you diagonalize the full TC H matrix
doc: If |true|, you diagonalize the full TC H matrix
interface: ezfio,provider,ocaml
default: False
@ -66,11 +66,11 @@ default: 0.000005
[thresh_psi_r_norm]
type: logical
doc: If |true|, you prune the WF to compute the PT1 coef based on the norm. If False, the pruning is done through the amplitude on the right-coefficient.
doc: If |true|, you prune the WF to compute the PT1 coef based on the norm. If False, the pruning is done through the amplitude on the right-coefficient.
interface: ezfio,provider,ocaml
default: False
[state_following_tc]
[state_following_tc]
type: logical
doc: If |true|, the states are re-ordered to match the input states
default: False
@ -84,7 +84,7 @@ default: True
[symetric_fock_tc]
type: logical
doc: If |true|, using F+F^t as Fock TC
doc: If |true|, using F+F^t as Fock TC
interface: ezfio,provider,ocaml
default: False
@ -132,7 +132,7 @@ default: 1.e-6
[maxovl_tc]
type: logical
doc: If |true|, maximize the overlap between orthogonalized left- and right eigenvectors
doc: If |true|, maximize the overlap between orthogonalized left- and right eigenvectors
interface: ezfio,provider,ocaml
default: False
@ -158,7 +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
@ -186,21 +186,15 @@ default: 1.e-6
[var_tc]
type: logical
doc: If |true|, use VAR-TC
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

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