c945cd947e
Another parameter change.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4235 c92efa57-630b-4861-b058-cf58834340f0
2007-09-13 09:27:34 +00:00
7a3377305d
A tentative to improve the paw pseudopotential generation and test.
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Main changes:
The PAW file contains three new arrays (els, jjs, rcutus). Please
update the reader in pw to use these pseudopotentials.
The starting charge and wavefunctions are calculated from the all
electron wavefunctions of the current configuration.
The n1 and n1~ charges are set to zero outside the sphere before
computing energies and potentials.
The n1 and n1~ charges are set to zero when n~ becomes lower than
10^-11 before descreening the effective potentials.
The energy terms are exported to the ld1 variables and printed.
Bug fix: The product of the wavefunctions and the projectors is done
until ikk not irc.
Added two examples of generation and test (Cu and Si).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4234 c92efa57-630b-4861-b058-cf58834340f0
2007-09-11 16:00:56 +00:00
7c2c71dfab
Module dependencies (make.depend) updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4232 c92efa57-630b-4861-b058-cf58834340f0
2007-09-11 07:57:52 +00:00
e0ef916f76
Small change. Increased the maximum number of pseudowavefunctions.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4230 c92efa57-630b-4861-b058-cf58834340f0
2007-09-10 16:29:30 +00:00
4d04fbfed5
Small change.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4229 c92efa57-630b-4861-b058-cf58834340f0
2007-09-10 16:27:36 +00:00
8ae991cd40
Small problem. Check not correct in some cases.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4222 c92efa57-630b-4861-b058-cf58834340f0
2007-09-07 07:28:19 +00:00
8459fd6a86
Added the possibility to pseudize the core charge with two bessel function.
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(Experimental)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4197 c92efa57-630b-4861-b058-cf58834340f0
2007-09-03 06:40:21 +00:00
c6a6955031
Clean up and small change. Now compute_phi stops if the wavefunction has
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nodes before r_c.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4196 c92efa57-630b-4861-b058-cf58834340f0
2007-09-03 06:32:31 +00:00
958e509fce
Introduced two new variables in namelist test. lsdts(nc) is the lsd of
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each configuration. Allows to make simultaneously spin-polarized and
spin-unpolarized tests.
frozen_core. If true the code make frozen-core transferability tests.
In the all-electron calculation the core wavefunctions of the first configuration are kept fixed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4190 c92efa57-630b-4861-b058-cf58834340f0
2007-08-29 14:51:37 +00:00
f50dda5e26
Missing routines in previous commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4189 c92efa57-630b-4861-b058-cf58834340f0
2007-08-29 09:59:07 +00:00
c8d5e50fd7
Added the calculation of the frozen-core energy.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4186 c92efa57-630b-4861-b058-cf58834340f0
2007-08-29 07:09:54 +00:00
b3d5bb38c5
To be fixed: if lpaw is true the decomposition of the total energy is not
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calculated, so now it is not printed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4184 c92efa57-630b-4861-b058-cf58834340f0
2007-08-26 08:49:37 +00:00
910da838e8
Small change. Use pi and fpi from constants module.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4183 c92efa57-630b-4861-b058-cf58834340f0
2007-08-26 08:44:07 +00:00
2f16a8495d
Bug fix. Found by Ari Seitsonen.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4182 c92efa57-630b-4861-b058-cf58834340f0
2007-08-25 11:38:10 +00:00
d70b46d8a9
Small change to previous check.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4181 c92efa57-630b-4861-b058-cf58834340f0
2007-08-25 08:18:41 +00:00
23a4121478
Introduced a check to avoid two wavefunctions with the same n,l in
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the test configuration.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4179 c92efa57-630b-4861-b058-cf58834340f0
2007-08-23 10:07:34 +00:00
4ebe7f0c1b
Clean-up of the routines that calculate the total energy.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4178 c92efa57-630b-4861-b058-cf58834340f0
2007-08-22 17:06:24 +00:00
492c3d8f9b
Bug fix. Many of the ld1inc variables needed by newd_at.f90 had not been
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passed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4164 c92efa57-630b-4861-b058-cf58834340f0
2007-08-20 14:37:56 +00:00
414726156c
In the atomic code, the conversion factor from Ry to eV can
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be given in input. It can be used to compare with old papers.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4163 c92efa57-630b-4861-b058-cf58834340f0
2007-08-20 12:23:54 +00:00
acf9de7bea
- xlf compiler complains becose the module does not have
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the save attribute:
"ld1inc.f90", line 8.0: 1513-191 (S) A variable declared in the scope of a module, grid, that is of a derived type with default initialization, must have the SAVE attribute.
???
I've added the save attribute, it does not hurt anyway.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4156 c92efa57-630b-4861-b058-cf58834340f0
2007-08-18 18:20:37 +00:00
ca9c3ef34a
Added the possibility to deal with strongly diverging scattering
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wavefunctions. (Really experimental, use with care)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4150 c92efa57-630b-4861-b058-cf58834340f0
2007-08-18 06:42:15 +00:00
6850e6091d
In the lsda case write the up and down all-electron wavefunctions in two
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separate files.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4149 c92efa57-630b-4861-b058-cf58834340f0
2007-08-18 06:34:03 +00:00
8bc0a2ba11
Added the possibility to pseudize the NC wavefunctions with the TM recipe
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when pseudotype=3. The US wavefunctions are still pseudized with the RRKJ
recipe.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4148 c92efa57-630b-4861-b058-cf58834340f0
2007-08-18 06:24:54 +00:00
a868a7d3a4
explicit declaration of variables in ld1inc in all routines.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4147 c92efa57-630b-4861-b058-cf58834340f0
2007-08-17 21:54:59 +00:00
8e97fc3d85
Small changes to previous commit. Use the default mesh in the examples.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4146 c92efa57-630b-4861-b058-cf58834340f0
2007-08-17 08:18:59 +00:00
eb7580e5f0
A tentative to improve the GGA instability close to the origin.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4144 c92efa57-630b-4861-b058-cf58834340f0
2007-08-16 16:09:50 +00:00
99e6e79569
Bug fix: zval was wrong if the test and generation configurations
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were different.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4143 c92efa57-630b-4861-b058-cf58834340f0
2007-08-16 09:46:26 +00:00
f950673d6a
Makefile updated after last commit.
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Small change in the file ld1.test.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4140 c92efa57-630b-4861-b058-cf58834340f0
2007-08-15 15:49:54 +00:00
8ae264db5d
The core charge is not pseudized when all filled states are in the valence.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4137 c92efa57-630b-4861-b058-cf58834340f0
2007-08-14 07:51:20 +00:00
3310e39974
Clean up. The separation between generation and test was not complete.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4136 c92efa57-630b-4861-b058-cf58834340f0
2007-08-14 07:45:41 +00:00
7dd1327d78
clean up of unused routines
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4135 c92efa57-630b-4861-b058-cf58834340f0
2007-08-14 07:24:31 +00:00
ecfa8f493b
Small problem introduced by previous commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4134 c92efa57-630b-4861-b058-cf58834340f0
2007-08-14 07:19:36 +00:00
6da8252f73
a radial_grid_type is introduced in Modules and used in atomic-related part
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many changes but results are identical before and after.
sdg
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4127 c92efa57-630b-4861-b058-cf58834340f0
2007-08-12 00:08:53 +00:00
0b38f2110c
Small problem with previous commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4119 c92efa57-630b-4861-b058-cf58834340f0
2007-08-10 13:02:08 +00:00
8ed6e57acc
Added the possibility to write the self-consistent potential on files at
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each iteration.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4118 c92efa57-630b-4861-b058-cf58834340f0
2007-08-10 11:57:24 +00:00
40728f90dd
Another change in the initial guess of core radii.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4116 c92efa57-630b-4861-b058-cf58834340f0
2007-08-10 08:01:59 +00:00
7f09656429
Bug fix. In some cases the core radii written in the pseudopotential
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file were not used.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4100 c92efa57-630b-4861-b058-cf58834340f0
2007-08-06 07:11:36 +00:00
0baeb3c545
Small change. The atomic code writes on output only the eigenvalues
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of the states with non negative occupations.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4092 c92efa57-630b-4861-b058-cf58834340f0
2007-07-31 16:06:44 +00:00
9e5cc2f48e
Clean up. Asimptotic formula removed also from the atomic code.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4086 c92efa57-630b-4861-b058-cf58834340f0
2007-07-30 13:33:59 +00:00
8a6e7ada22
Introduced as input the variable author, which is written in the
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pseudopotential file.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4084 c92efa57-630b-4861-b058-cf58834340f0
2007-07-30 08:43:01 +00:00
7f9f40d46a
Small change on the core radius guess.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4081 c92efa57-630b-4861-b058-cf58834340f0
2007-07-28 12:17:23 +00:00
6b2841b11f
Increased accuracy in the solution of the nonlocal pseudopotential equation.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4073 c92efa57-630b-4861-b058-cf58834340f0
2007-07-26 15:49:45 +00:00
7dcbb3900d
- incorrect sintax, found by xlf (version 10.1)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4053 c92efa57-630b-4861-b058-cf58834340f0
2007-07-22 09:53:52 +00:00
40574a3baf
Small changes.
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The all-electron and pseudo wavefunctions used to generate
the local pseudopotential are written on file.
Reintroduced the possibility to write the pseudopotential after a test.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4030 c92efa57-630b-4861-b058-cf58834340f0
2007-07-16 07:49:15 +00:00
56175fab69
Dependencies updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3998 c92efa57-630b-4861-b058-cf58834340f0
2007-07-05 11:08:31 +00:00
0792ed8d25
Call to infomsg simplified, removed the absurd "error -1"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3987 c92efa57-630b-4861-b058-cf58834340f0
2007-06-26 16:46:01 +00:00
02cfeacbd5
The all-electron wavefunctions calculated at the user supplied
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energies are written on file before trying to generate the pseudopotential,
so they can be checked also when the pseudopotential generation is
unsuccessful.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3986 c92efa57-630b-4861-b058-cf58834340f0
2007-06-26 15:50:08 +00:00
ccf7f38cef
The atomic code should now run on parallel machines or multi core processors.
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(No real parallelism implemented, so only one processor should be used.
More processors will not harm, but they do all the same calculation).
Changes:
mpi initialized and closed.
only ionode writes the output files.
input variables are read by ionode and broadcasted.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3983 c92efa57-630b-4861-b058-cf58834340f0
2007-06-26 09:49:04 +00:00
d0161dea69
Small change: unit 6 substituted with the global variable stdout.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3982 c92efa57-630b-4861-b058-cf58834340f0
2007-06-26 07:38:38 +00:00
1550609d57
Small bug fix: with negative occupations the starting potential was uncorrect.
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13.6058 changed with the global constant rytoev.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3981 c92efa57-630b-4861-b058-cf58834340f0
2007-06-25 16:38:53 +00:00
ac82c40ab7
configure updated (only configure.ac had been previously updated).
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LD used instead of MPIF90 in Makefiles for loading. Since LD is used
anyway in iotk, it makes sense to use it. In some cases it may be
useful to have distinct options for compiling and for loading.
Minor cleanup in some routines
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3976 c92efa57-630b-4861-b058-cf58834340f0
2007-06-20 17:04:47 +00:00
5d5ddaac12
In compute_chi the series expansion of the potential is done only if its
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derivatives at the origin are sufficiently large.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3952 c92efa57-630b-4861-b058-cf58834340f0
2007-05-31 16:30:52 +00:00
b5fb38bf7e
Clean-up.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3950 c92efa57-630b-4861-b058-cf58834340f0
2007-05-22 13:36:47 +00:00
5a2d9eed4b
Clean-up.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3949 c92efa57-630b-4861-b058-cf58834340f0
2007-05-21 15:01:15 +00:00
69b7be480b
Small modifications to the atomic code:
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When estimated the cut-offs are written on the pseudopotential file.
The all-electron, norm conserving and us wavefunctions used for pseudopotential
generation can be written on file.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3948 c92efa57-630b-4861-b058-cf58834340f0
2007-05-21 14:35:46 +00:00
2dd44ca900
Small changes due to previous commit. Please check write_paw_recon, and
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the call to write_cpmd.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3946 c92efa57-630b-4861-b058-cf58834340f0
2007-05-13 15:38:05 +00:00
f352671639
Clean up of the atomic code. Improved separation of pseudopotential
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generation and test.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3945 c92efa57-630b-4861-b058-cf58834340f0
2007-05-12 11:01:56 +00:00
b1ae3b96f9
Small changes. Epseu is not written in the all-electron output.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3927 c92efa57-630b-4861-b058-cf58834340f0
2007-05-02 08:10:36 +00:00
53a58377d5
The 'Core only' contribution is no longer aded to the pseudopotential
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energy when the core correction is enabled, so that energies from pw
and from ld1 are consistent
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3908 c92efa57-630b-4861-b058-cf58834340f0
2007-04-12 12:26:16 +00:00
80dd432b85
sic not correctly initialized to zero - mostly harmless but not good
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3866 c92efa57-630b-4861-b058-cf58834340f0
2007-03-19 18:21:44 +00:00
c56705958e
The routine calculating the exchange-correlation energy could produce
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NaN's under some circumstances
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3865 c92efa57-630b-4861-b058-cf58834340f0
2007-03-19 18:08:20 +00:00
3a98e2d9d4
More patches from Axel:
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- correct an unquoted string (iosys) in PW/input.f90:483
(this was the cause of tonight compilation failere)
- correct a few incorrect format strings
- make more use of the constants module and thus
provide more consistent units. NOTE, this has some
numerical changes in the outputs, as in some places
rather low precision and inconsistent numbers were
used for unit conversion.
- convert all(?) single precision constants to double
using the attached little perl program.
exceptions: efermi.f90 (as it is supposed to be rewritten
anyways), plotbands.f90 (it uses single precision everywhere,
which may result in saving a significant amount of memory,
so i converted the two double precision constants to single).
Unused routine 'set_fft_grid' removed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3602 c92efa57-630b-4861-b058-cf58834340f0
2006-12-14 08:53:47 +00:00
19aaac89fa
More miscellanous cleanup from Axel:
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- disable locales via use of LC_ALL=C in all shell scripts
(which will hopefully make sorted lists more consistent
between people running with different locales).
- remove redundant files from PW, NMR_new, VdW, VIB;
rename subroutines if their functionality is noI
unchanged from the original source it was taken from.
- corresponding updates to Makefiles and dependencies.
- whitespace cleanups (eleminate remaining tabs).
- a few more float->DBLE
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3596 c92efa57-630b-4861-b058-cf58834340f0
2006-12-12 11:02:09 +00:00
7432487fe6
Dependencies updated. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3593 c92efa57-630b-4861-b058-cf58834340f0
2006-12-11 14:55:42 +00:00
d4da64ec0c
More cleanup from Axel:
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- workaround for gfortran (it is sort of working)
- single precision constants promoted to double precision
- dfloat-> DBLE
- DIMAG ->AIMAG
- DCMPLX->CMPLX
Note that ALL calls to dfloat, dimag, dcmplx have been added recently,
since I removed all of them no more than a few months ago
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3586 c92efa57-630b-4861-b058-cf58834340f0
2006-12-02 17:58:50 +00:00
12461f1340
calculation of C6 vdW coefficent using the full dft response function added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3510 c92efa57-630b-4861-b058-cf58834340f0
2006-11-05 02:39:16 +00:00
de4c662862
Shorthand for Rydberg is Ry, not ryd
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3476 c92efa57-630b-4861-b058-cf58834340f0
2006-10-23 12:32:54 +00:00
29daefc685
clean-up
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3451 c92efa57-630b-4861-b058-cf58834340f0
2006-10-11 12:56:58 +00:00
43e4e5d38d
There is no reason to generate dependencies every time. Files
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make.depend are now in the CVS and shouldn't be updated unless
needed. Configure no longer runs makedeps.sh. Type 'make depend'
to regenerate dependencies.
Remove all */make.depend files before updating!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3409 c92efa57-630b-4861-b058-cf58834340f0
2006-09-21 17:49:53 +00:00
f8d436faf1
Calls to sph_besr to calculate r*jl(qr) replaced by calls to sph_bes
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(same calling sequence, calculates jl(qr))
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3286 c92efa57-630b-4861-b058-cf58834340f0
2006-07-26 13:15:01 +00:00
9fd0e52af9
Small changes.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3283 c92efa57-630b-4861-b058-cf58834340f0
2006-07-26 11:42:50 +00:00
623a5a66d8
Small improvements to the output of the atomic code.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3257 c92efa57-630b-4861-b058-cf58834340f0
2006-07-10 08:46:41 +00:00
20923087d9
The sign of the wavefunction is computed again.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3235 c92efa57-630b-4861-b058-cf58834340f0
2006-06-30 15:34:46 +00:00
16be921f43
f90 syntax instead of machine-dependent syntax for array initialization:
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array = (\ .. \), not [ .. ]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3135 c92efa57-630b-4861-b058-cf58834340f0
2006-05-25 15:42:00 +00:00
8e09a598e1
Test with Bessel functions seems to work in all cases
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3128 c92efa57-630b-4861-b058-cf58834340f0
2006-05-18 13:46:08 +00:00
1c7651c343
- added test in a spherical bessel function basis sets, not yet finished
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- fixed a weird problem that showed up only with the above test:
the D_lm coefficients of the PP were not initialized for the spin-down
(is=2) component in the lsda case for non-US PP in separable form
(pseudotype=2). How the correct result was obtained anyway is something
I still don't understand. Now the D_lm coefficients are always initialized
in newd_at, where the screening term is calculated
- some cleanup here and there
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3126 c92efa57-630b-4861-b058-cf58834340f0
2006-05-17 16:16:55 +00:00
2ecc42bbb4
Makefile and module names updated; format P should be 1P
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2873 c92efa57-630b-4861-b058-cf58834340f0
2006-03-07 13:29:01 +00:00
da4450417d
- module random_numbers moved from flib to Modules to avoid
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circular dependency. All general purpouse modules should go in
directory Modules!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2769 c92efa57-630b-4861-b058-cf58834340f0
2006-02-04 14:06:28 +00:00
a5eeeee8c5
All functions used to generate random number collected in a single module. Added two routines
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random numbers from a normal distribution.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2725 c92efa57-630b-4861-b058-cf58834340f0
2006-01-25 04:24:49 +00:00
9030bfc5d3
Energies used for PP generation are correctly written to the header
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of the UPF file
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2722 c92efa57-630b-4861-b058-cf58834340f0
2006-01-24 18:37:56 +00:00
f3feb6aef2
- no beta functions in PP generation? no problem !
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- the present algorithm for locating zeros in find_coeff i) was absurd,
ii) under some circumstances it could take an inordinate amount of time.
While i) still holds, ii) should be fixed now
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2616 c92efa57-630b-4861-b058-cf58834340f0
2005-12-19 17:51:55 +00:00
b75137e8b9
New way to perform Newton algorithm in ascheqps routine. It seams to
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to be more efficient in crytical cases. I've tried it on pseudo-gen
examples and it works. Let me know if it creates problems in other
cases.
Adriano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2594 c92efa57-630b-4861-b058-cf58834340f0
2005-12-15 13:34:25 +00:00
474f169b0b
Allow noninteger valence charge for half core-hole PP generation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2593 c92efa57-630b-4861-b058-cf58834340f0
2005-12-15 10:31:59 +00:00
f5890d2f7d
Useless write of pseudowavefunctions removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2592 c92efa57-630b-4861-b058-cf58834340f0
2005-12-14 13:31:18 +00:00
3b61e12ad0
Small bug fix in the guess of core radii.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2590 c92efa57-630b-4861-b058-cf58834340f0
2005-12-14 09:40:17 +00:00
334b2b347e
fixing a bug in OEP atomic calculation introduced on 2005-11-05 version
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2588 c92efa57-630b-4861-b058-cf58834340f0
2005-12-14 08:20:09 +00:00
b9100e61d4
More atomic code cleanup
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- el_config.f90 now contains all routines reading electronic configuration
- occ_spin.f90 contains all routines that assign spin or j top states
- more explicit message
- issue warning but do not stop if generating an USPP with zero augmentation
charge
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2586 c92efa57-630b-4861-b058-cf58834340f0
2005-12-13 17:58:01 +00:00
fb8ed3241c
- it is possible to specify j=l-1/2 and j=l+1/2 states for relativistic
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calculations (rel=2) using "config" to pass the electronic configuratio
- more checks on what is read in input
- some cleanup
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2584 c92efa57-630b-4861-b058-cf58834340f0
2005-12-13 16:38:50 +00:00
caf132c972
calculation of derivatives of exchange-correlation functional moved to
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Modules/functionals.f90 and flib/functionals.f90 and lsda_functionals.f90
Duplicated routine dmxc.f90 removed. Atomic code does not depend any
longer on PH/.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2551 c92efa57-630b-4861-b058-cf58834340f0
2005-12-04 16:36:03 +00:00
b97c9b3fd2
Calculation of the frequency dependent atomic polarizability and van der Waals
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C6 coefficients using Thomas-Fermi + vonWeizsaeker approximation for the
kinetic energy functional is implemented in atomic code.
A directory with some examples is added in atomic_doc
Contributed by Huy-Viet Nguyen (SISSA).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2510 c92efa57-630b-4861-b058-cf58834340f0
2005-11-24 16:11:56 +00:00
8be866773c
alfa_core was not initialized
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2503 c92efa57-630b-4861-b058-cf58834340f0
2005-11-22 13:33:41 +00:00
d3dc252bde
Added missing stuff when linking on IBM with XLF
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Kostya
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2442 c92efa57-630b-4861-b058-cf58834340f0
2005-11-08 17:54:28 +00:00
06d9eed0a1
Do not print unnecessary warning
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2422 c92efa57-630b-4861-b058-cf58834340f0
2005-11-04 17:22:33 +00:00
91433749f9
More small changes to funct module, some clean up of the EXX part.
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stefano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2420 c92efa57-630b-4861-b058-cf58834340f0
2005-11-04 11:47:42 +00:00
c209f8233b
Modules/functionals.f90 modified.
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The idea is that module funct contains data defining the DFT functional in use
and a number of functions and subroutines to manage them.
Data are PRIVATE and are (shuold be) accessed and set only by function calls.
Basic drivers to compute XC quantities are also included.
It should be the main place where definitions for and calculation of xc
functionals are centralized.
In CPV printout [A.U.] replaced by [HARTREE A.U.] in many places.
stefano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2411 c92efa57-630b-4861-b058-cf58834340f0
2005-11-02 15:42:06 +00:00
e34b021712
The generation of the local potential is now independent from the order of jjs.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2393 c92efa57-630b-4861-b058-cf58834340f0
2005-10-31 08:19:54 +00:00
0ef3031e35
Documentation updated, more exoplicit messages
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2389 c92efa57-630b-4861-b058-cf58834340f0
2005-10-28 15:30:10 +00:00
ed2a46b701
Yet another obscure error message made less obscure
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2388 c92efa57-630b-4861-b058-cf58834340f0
2005-10-27 09:38:33 +00:00
a6e8c9bc12
Sloppy test could give bogus error
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2365 c92efa57-630b-4861-b058-cf58834340f0
2005-10-25 16:40:33 +00:00
5a2972746f
Oops...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2362 c92efa57-630b-4861-b058-cf58834340f0
2005-10-25 13:34:49 +00:00
40a040acef
Write version number instead of (bogus) date
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2361 c92efa57-630b-4861-b058-cf58834340f0
2005-10-25 13:29:59 +00:00
0ee0e224ad
Removed line
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file_core=' '
which was forbidding to print file with core charge.
G.F.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2279 c92efa57-630b-4861-b058-cf58834340f0
2005-10-10 10:35:48 +00:00
b2078cd14a
changed rab(mesh) into rab(ndm) in variable declaration
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(mesh is not yet known)
G.F.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2272 c92efa57-630b-4861-b058-cf58834340f0
2005-10-07 07:00:25 +00:00
670f4b64d5
now configure checks separately for serial and parallel compilers [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2258 c92efa57-630b-4861-b058-cf58834340f0
2005-10-05 18:11:25 +00:00
235d96d71e
separated LDFLAGS and LIBS [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2247 c92efa57-630b-4861-b058-cf58834340f0
2005-09-29 13:17:39 +00:00
64c31d0ca2
Long do-loop reshuffled to prevent g95 optimisation bug
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2172 c92efa57-630b-4861-b058-cf58834340f0
2005-09-13 13:22:29 +00:00
1e42e05f69
error (..., -1) => infomsg
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2142 c92efa57-630b-4861-b058-cf58834340f0
2005-08-30 16:27:58 +00:00
f533b052d5
dbl => DP (defined as previously dbl was)
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syntax for declarations: real(DP), without "kind="
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2135 c92efa57-630b-4861-b058-cf58834340f0
2005-08-28 14:09:42 +00:00
bf4bfe222f
General cleanup of intrinsic functions:
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conversion to real => DBLE
(including real part of a complex number)
conversion to complex => CMPLX
complex conjugate => CONJG
imaginary part => AIMAG
All functions are uppercase.
CMPLX is preprocessed by f_defs.h and performs an explicit cast:
#define CMPLX(a,b) cmplx(a,b,kind=DP)
This implies that 1) f_defs.h must be included whenever a CMPLX is present,
2) CMPLX should stay in a single line, 3) DP must be defined.
All occurrences of real, float, dreal, dfloat, dconjg, dimag, dcmplx
removed - please do not reintroduce any of them.
Tested only with ifc7 and g95 - beware unintended side effects
Maybe not the best solution (explicit casts everywhere would be better)
but it can be easily changed with a script if the need arises.
The following code might be used to test for possible trouble:
program test_intrinsic
implicit none
integer, parameter :: dp = selected_real_kind(14,200)
real (kind=dp) :: a = 0.123456789012345_dp
real (kind=dp) :: b = 0.987654321098765_dp
complex (kind=dp) :: c = ( 0.123456789012345_dp, 0.987654321098765_dp)
print *, ' A = ', a
print *, ' DBLE(A)= ', DBLE(a)
print *, ' C = ', c
print *, 'CONJG(C)= ', CONJG(c)
print *, 'DBLE(c),AIMAG(C) = ', DBLE(c), AIMAG(c)
print *, 'CMPLX(A,B,kind=dp)= ', CMPLX( a, b, kind=dp)
end program test_intrinsic
Note that CMPLX and REAL without a cast yield single precision numbers on
ifc7 and g95 !!!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2133 c92efa57-630b-4861-b058-cf58834340f0
2005-08-26 17:44:42 +00:00
5eeb9dc16d
Optimized Effective Potential implemented in the atomic code
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currently :
- ONLY for all-electron calculations
- ONLY for non-relativistic case
- determination of the exchange potential in the tail region tends
to be ill defined ... rmax not too large are tipically needed
sdg
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2097 c92efa57-630b-4861-b058-cf58834340f0
2005-08-12 14:37:55 +00:00
ac7906dc29
- makefile update after yesterday changes
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- variable "ishybrid" added to Modules/funct.f90 to manage hybrid functionals
- duplicated subroutines in upftools/nclib.f90 removed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2095 c92efa57-630b-4861-b058-cf58834340f0
2005-08-09 07:34:23 +00:00
e0d3021cc5
Updated Makefile with better dependencies (AK)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2089 c92efa57-630b-4861-b058-cf58834340f0
2005-08-03 17:00:07 +00:00
79d7c61f7c
Bug fix: the logaritmic derivative in the fully relativistic case is
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working again. Major and minor components were exchanged but this
routine was not updated.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2064 c92efa57-630b-4861-b058-cf58834340f0
2005-08-01 06:56:52 +00:00
a066a10dc8
Fixed dependencies from metagga.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2029 c92efa57-630b-4861-b058-cf58834340f0
2005-07-15 13:21:32 +00:00
7b00cf279c
Misc patches from Axel
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1968 c92efa57-630b-4861-b058-cf58834340f0
2005-06-22 07:14:10 +00:00
9e95d7c06f
add check on US and NC matching radii
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1917 c92efa57-630b-4861-b058-cf58834340f0
2005-05-25 17:36:30 +00:00
dfcae1fa52
last end --> end subroutine [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1860 c92efa57-630b-4861-b058-cf58834340f0
2005-05-12 15:32:15 +00:00
69c501c5f2
more end --> end subroutine [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1859 c92efa57-630b-4861-b058-cf58834340f0
2005-05-12 15:19:08 +00:00
e110438242
Small change in the documentation and output of the atomic code.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1848 c92efa57-630b-4861-b058-cf58834340f0
2005-05-04 14:24:24 +00:00
7d388c610e
No reason to stick to formatted read in atomic code
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1796 c92efa57-630b-4861-b058-cf58834340f0
2005-04-13 12:50:03 +00:00
c627b6ed03
obsolete variable 'ipp' describing the type of PP replaced by more
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self-explanatory (maybe) variables, mostly already there
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1764 c92efa57-630b-4861-b058-cf58834340f0
2005-03-27 20:05:06 +00:00
b7d3d29b11
Added missing copyright notice
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1733 c92efa57-630b-4861-b058-cf58834340f0
2005-03-21 14:33:57 +00:00
ff5a85681a
Bug fix: the printed orbital overlaps were not calculated correctly
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in the fully relativistic case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1719 c92efa57-630b-4861-b058-cf58834340f0
2005-03-17 16:21:52 +00:00
765729b8b3
merged make.sys and make.rules together
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there was no reason they should be two different files
everybody must rerun configure
[Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1690 c92efa57-630b-4861-b058-cf58834340f0
2005-03-08 18:44:10 +00:00
2f2f8ade41
The atomic code writes on output the total magnetization in the lsda case.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1667 c92efa57-630b-4861-b058-cf58834340f0
2005-02-25 13:09:56 +00:00
94b84b5e31
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1653 c92efa57-630b-4861-b058-cf58834340f0
2005-02-22 08:21:24 +00:00
f109832e50
rab = dr/dx is now a global variable, always calculated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1649 c92efa57-630b-4861-b058-cf58834340f0
2005-02-17 14:27:59 +00:00
a0f0c200a4
Generate correct radial grid also with Vanderbilt grid (starting from zero)
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and stop immediately: the grid is not yet implemented
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1648 c92efa57-630b-4861-b058-cf58834340f0
2005-02-17 13:53:14 +00:00
0e55fc0e8b
The Dirac and non-Dirac cases are more similar now (psi_dir and psi
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merged, reversed order of major and minor orbitals)
Please check for collateral damages!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1647 c92efa57-630b-4861-b058-cf58834340f0
2005-02-16 16:09:08 +00:00
495f90d6c6
Slightly better SIC convergence; minor corrections here and there
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1646 c92efa57-630b-4861-b058-cf58834340f0
2005-02-16 10:20:21 +00:00
596c14b256
The core radii are written in the pseudopotential file and used by the
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atomic code to improve the estimate of the starting charge in a
pseudo-test calculation.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1643 c92efa57-630b-4861-b058-cf58834340f0
2005-02-12 17:08:42 +00:00
3ca34d2ad7
If rel=2 the core charge is calculated with both components of the
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solution of the radial Dirac equation.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1642 c92efa57-630b-4861-b058-cf58834340f0
2005-02-11 17:12:27 +00:00
552a409910
Cleanup of the mess with spin-orbit and semilocal PP
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1637 c92efa57-630b-4861-b058-cf58834340f0
2005-02-11 11:18:07 +00:00
bd9e36cf52
Yet another bug in norm-conserving PP generation if the test and
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reference configurations are not the same.
The solution of KS equation for PP could loop forever in some cases.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1635 c92efa57-630b-4861-b058-cf58834340f0
2005-02-11 08:35:54 +00:00
0385b0a8f1
Unused variable nstoaes removed.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1634 c92efa57-630b-4861-b058-cf58834340f0
2005-02-10 16:57:20 +00:00
d6c2067ab2
Minor bug in Martins-Troullier norm-conserving PP generation
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when rcloc > rc(l)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1630 c92efa57-630b-4861-b058-cf58834340f0
2005-02-09 13:34:38 +00:00
45fdb7170f
Debugging messages removed
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G.F
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1626 c92efa57-630b-4861-b058-cf58834340f0
2005-02-08 14:54:28 +00:00
7e99fdef86
ld1 should be able to generate and test Projector Augmented Wave setups.
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* Experimental *
Guido Fratesi
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1625 c92efa57-630b-4861-b058-cf58834340f0
2005-02-08 14:31:57 +00:00
1eab3d7b77
Minor cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1621 c92efa57-630b-4861-b058-cf58834340f0
2005-02-08 13:22:11 +00:00
2846810ad6
Minor cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1619 c92efa57-630b-4861-b058-cf58834340f0
2005-02-07 14:59:22 +00:00
a8ba8cc2ef
The atomic code now uses the PW Modules to read UPF pseudopotentials.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1615 c92efa57-630b-4861-b058-cf58834340f0
2005-02-04 10:43:23 +00:00
ae4dbae1fc
Minor changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1614 c92efa57-630b-4861-b058-cf58834340f0
2005-02-03 18:20:34 +00:00
c0dc0fc3a2
Bad default for relativistic/nonrelativistic atomic calculation
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Misc documentation updates
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1613 c92efa57-630b-4861-b058-cf58834340f0
2005-02-03 09:07:42 +00:00
14c8c7057a
Minor cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1609 c92efa57-630b-4861-b058-cf58834340f0
2005-02-01 15:24:30 +00:00
977d76df57
Fixed multiple bugs in UPF output introduced with the last changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1608 c92efa57-630b-4861-b058-cf58834340f0
2005-02-01 14:05:46 +00:00
601ee35891
Fixed minor inconsistencies in reading NC-PP and in writing UPF
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Removed some debugging messages of questionable usefulness
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1607 c92efa57-630b-4861-b058-cf58834340f0
2005-02-01 13:01:37 +00:00
cd1b0d4e72
Fixed some errors added with the last changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1601 c92efa57-630b-4861-b058-cf58834340f0
2005-01-31 22:07:24 +00:00
be7b9ddf8d
pseudopotential code: input cleanup, simplified mechanism for file
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names, re-introduced the possibility to use different configurations
for PP generation and for PP descreening
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1599 c92efa57-630b-4861-b058-cf58834340f0
2005-01-31 18:53:24 +00:00
0a3ce2edfa
Minor bug in output
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1594 c92efa57-630b-4861-b058-cf58834340f0
2005-01-28 18:07:17 +00:00
f538f02c15
zval no longer needed in output for PP generation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1587 c92efa57-630b-4861-b058-cf58834340f0
2005-01-28 15:43:12 +00:00
dalcorso