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irpf90 v1.7.3

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This commit is contained in:
Anthony Scemama 2019-01-02 21:40:18 +01:00
parent e7833cafd8
commit 3ca45776cb
6 changed files with 11 additions and 9 deletions
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2
.travis.yml
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@ -36,4 +36,4 @@ python:
script:
- ./configure --install all --config ./config/travis.cfg
- source ./quantum_package.rc ; ninja -j 1 -v
- source ./quantum_package.rc ; qp_test -a
- source ./quantum_package.rc ; qp_test -a -v

2
configure vendored
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@ -148,7 +148,7 @@ for PACKAGE in ${PACKAGES} ; do
elif [[ ${PACKAGE} = irpf90 ]] ; then
download \
"https://github.com/scemama/irpf90/archive/v1.7.2.tar.gz" \
"https://gitlab.com/scemama/irpf90/-/archive/v1.7.3/irpf90-v1.7.3.tar.gz" \
"${QP_ROOT}"/external/irpf90.tar.gz
(
cd "${QP_ROOT}"/external

4
src/cis/30.cis.bats
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@ -33,7 +33,7 @@ function run() {
}
@test "H2O" {
run h2o.ezfio -76.02702187043107 -75.68543937698746 -75.61967438667698
run h2o.ezfio -76.02702187043107 -75.6854407466997 -75.61967556334928
}
@test "[Cu(NH3)4]2+" {
@ -49,7 +49,7 @@ function run() {
}
@test "DHNO" {
run dhno.ezfio -130.4472288288198 -130.3571812907640 -130.2196267726907
run dhno.ezfio -130.4472288472718 -130.3571808164850 -130.2196257046987
}
@test "H3COH" {

4
src/cis/cis.irp.f
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@ -14,9 +14,9 @@ subroutine run
call H_apply_cis
print *, 'N_det = ', N_det
print *, 'Energies of the states:'
do i = 1,N_states
print *, 'energy = ',CI_energy(i)
print *, 'E_corr = ',CI_electronic_energy(i) - ref_bitmask_energy
print *, i, CI_energy(i)
enddo
call ezfio_set_cis_energy(CI_energy)
psi_coef = ci_eigenvectors

4
src/cisd/cisd.irp.f
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@ -15,8 +15,8 @@ subroutine run
call H_apply_cisd
print *, 'N_det = ', N_det
do i = 1,N_states
print *, 'energy = ',CI_energy(i)
print *, 'E_corr = ',CI_electronic_energy(i) - ref_bitmask_energy
print *, 'energy = ',CI_energy(i), &
'E_corr = ',CI_electronic_energy(i) - ref_bitmask_energy
enddo
psi_coef = ci_eigenvectors
SOFT_TOUCH psi_coef

4
src/hartree_fock/20.hf.bats
View File

@ -8,7 +8,7 @@ function run() {
test_exe scf || skip
qp_edit -c $1
ezfio set_file $1
ezfio set scf_utils thresh_scf 1.e-10
ezfio set scf_utils thresh_scf 1.e-12
qp_run scf $1
qp_set_frozen_core $1
energy="$(ezfio get hartree_fock energy)"
@ -26,6 +26,8 @@ function run() {
}
@test "[Cu(NH3)4]2+" {
ezfio set_file cu_nh3_4_2plus.ezfio
ezfio set scf_utils thresh_scf 1.e-10
run cu_nh3_4_2plus.ezfio -1862.97590388214
}