quantum-espresso/pseudo/Cu.pbe-paw_kj.UPF

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<UPF version="2.0.0">
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
<PP_INFO>
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Author: "Lorenzo Paulatto" /paulatto@sissa.it/
Generation date: 15Apr2008
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
Pseudopotential type: PAW
Element: Cu
Functional: SLA PW PBX PBC
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
Suggested minimum cutoff for wavefunctions: 47. Ry
Suggested minimum cutoff for charge density: 189. Ry
The Pseudo was generated with a Scalar-Relativistic Calculation
L component and cutoff radius for Local Potential: 1 2.2000
Valence configuration:
nl pn l occ Rcut Rcut US E pseu
3D 3 2 10.00 2.000 2.100 -0.370325
4S 1 0 1.00 2.000 2.100 -0.338808
4P 2 1 0.00 2.000 2.300 -0.051247
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
</PP_INFO>
<!-- -->
<!-- END OF HUMAN READABLE SECTION -->
<!-- -->
<PP_HEADER generated='Generated using "atomic" code by A. Dal Corso (espresso distribution)'
author='"Lorenzo Paulatto" &lt;paulatto@sissa.it&gt;'
date="15Apr2008"
comment=""
element="Cu"
pseudo_type="PAW"
relativistic="scalar"
is_ultrasoft="T"
is_paw="T"
is_coulomb="F"
has_so="F"
has_wfc="T"
has_gipaw="F"
core_correction="T"
functional=" SLA PW PBX PBC "
z_valence="1.100000000000000E+001"
total_psenergy="-2.129443437976441E+002"
wfc_cutoff="4.722276349186907E+001"
rho_cutoff="1.888910539674763E+002"
l_max="2"
l_max_rho="4"
l_local="1"
mesh_size="1199"
number_of_wfc="3"
number_of_proj="6"/>
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
<PP_MESH dx="1.250000000000000E-002" mesh="1199" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"
zmesh="2.900000000000000E+001">
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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</PP_BETA.6>
<PP_DIJ type="real" size="36" columns="4">
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 -1.558465342409230E-001 -1.695797790371394E-001
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
-1.695797790371394E-001 -1.850262408886709E-001 0.000000000000000E+000 0.000000000000000E+000
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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0.000000000000000E+000 0.000000000000000E+000 -1.379257404366323E-001 -3.322470475182344E-001
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
</PP_DIJ>
<PP_AUGMENTATION q_with_l="T" nqf="0" nqlc="5" shape="BESSEL" cutoff_r="2.000000000000000E+000" cutoff_r_index="915"
augmentation_epsilon="1.000000000000000E-012" l_max_aug="4">
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
<PP_Q type="real" size="36" columns="4">
6.911241219869089E-001 3.075679665917314E-001 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 3.075679665917314E-001 8.753520228770630E-002
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 -5.163620188374859E-002 -5.916793343293315E-002
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
-5.916793343293315E-002 -6.777510096317824E-002 0.000000000000000E+000 0.000000000000000E+000
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
-5.677134934469395E-003 -1.464785259491874E-002 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 -1.464785259491874E-002 -3.755073651352865E-002
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
</PP_Q>
<!-- augmentation charge multipoles (only for PAW) -->
<PP_MULTIPOLES type="real" size="180" columns="4">
6.911241219869089E-001 3.075679665917314E-001 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 3.075679665917314E-001 8.753520228770630E-002
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 -5.163620188374859E-002 -5.916793343293315E-002
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
-5.916793343293315E-002 -6.777510096317824E-002 0.000000000000000E+000 0.000000000000000E+000
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
-5.677134934469395E-003 -1.464785259491874E-002 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 -1.464785259491874E-002 -3.755073651352865E-002
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
-4.546000188800258E-002 -1.007915418031211E-001 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 -5.675938930600761E-002 -1.351519525021496E-001
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
2.728745010021394E-002 6.650546853586430E-002 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 3.046320175631561E-002 7.428171121448739E-002
-4.546000188800258E-002 -5.675938930600761E-002 2.728745010021394E-002 3.046320175631561E-002
0.000000000000000E+000 0.000000000000000E+000 -1.007915418031211E-001 -1.351519525021496E-001
6.650546853586430E-002 7.428171121448739E-002 0.000000000000000E+000 0.000000000000000E+000
4.178226321919996E-001 1.114357082283443E-001 3.649062743468098E-002 3.665113518510765E-002
0.000000000000000E+000 0.000000000000000E+000 1.114357082283443E-001 -2.834705215562002E-002
1.230099990792216E-001 1.353859090980088E-001 0.000000000000000E+000 0.000000000000000E+000
3.649062743468098E-002 1.230099990792216E-001 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 3.665113518510765E-002 1.353859090980088E-001
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
-1.762557278316894E-002 -4.217987445875838E-002 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 -4.217987445875838E-002 -1.009591536536689E-001
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
-3.066581224879076E-002 -6.422381436800809E-002 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 -6.126800392922314E-002 -1.462692619121403E-001
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
-3.066581224879076E-002 -6.126800392922314E-002 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 -6.422381436800809E-002 -1.462692619121403E-001
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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0.000000000000000E+000 0.000000000000000E+000 2.989719637068601E-002 -9.076836206023607E-002
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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</PP_MULTIPOLES>
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
</PP_CHI.2>
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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</PP_RHOATOM>
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</PP_OCCUPATIONS>
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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
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</PP_AE_VLOC>
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
</PP_PAW>
</UPF>